FMO DATABASE

FMODB ID: 63JVZ

Calculation Name: 1UUS-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	470
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8353179.841119
FMO2-HF: Nuclear repulsion	8168711.723069
FMO2-HF: Total energy	-184468.11805
FMO2-MP2: Total energy	-185010.999916

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:238:ACE )

Summations of interaction energy for fragment #1(A:238:ACE )

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.
0.81	2.669	0.672	-0.964	-1.565	-0.004

Interaction energy analysis for fragmet #1(A:238:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.007

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	240	DSG	0	-0.070	-0.063	3.643	1.185	2.513	0.004	-0.695	-0.636	0.000
4	A	241	LEU	0	-0.015	-0.003	5.652	-0.137	-0.103	0.000	-0.009	-0.024	0.000
5	A	242	SER	0	-0.009	0.000	7.705	0.182	0.182	0.000	0.000	0.000	0.000
6	A	243	SER	0	0.132	0.051	9.282	0.063	0.063	0.000	0.000	0.000	0.000
7	A	244	PRO	0	-0.084	-0.039	11.339	0.062	0.062	0.000	0.000	0.000	0.000
8	A	245	GLN	0	0.061	0.014	13.659	0.033	0.033	0.000	0.000	0.000	0.000
9	A	246	PRO	0	-0.002	0.011	15.721	0.028	0.028	0.000	0.000	0.000	0.000
10	A	247	ILE	0	0.035	0.012	13.284	0.015	0.015	0.000	0.000	0.000	0.000
11	A	248	LEU	0	0.008	-0.008	15.398	0.017	0.017	0.000	0.000	0.000	0.000
12	A	249	ASP	-1	-0.879	-0.938	19.098	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	250	THR	0	-0.083	-0.039	21.324	0.016	0.016	0.000	0.000	0.000	0.000
14	A	251	ILE	0	0.030	-0.003	19.599	0.008	0.008	0.000	0.000	0.000	0.000
15	A	252	TYR	0	-0.035	-0.005	23.163	0.006	0.006	0.000	0.000	0.000	0.000
16	A	253	LYS	1	0.990	0.989	24.863	0.078	0.078	0.000	0.000	0.000	0.000
17	A	254	LEU	0	0.032	0.050	25.057	0.006	0.006	0.000	0.000	0.000	0.000
18	A	255	LEU	0	0.025	0.033	25.501	0.004	0.004	0.000	0.000	0.000	0.000
19	A	256	SER	0	-0.034	-0.019	28.640	0.004	0.004	0.000	0.000	0.000	0.000
20	A	257	GLU	-1	-0.923	-0.972	31.012	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	258	GLN	0	-0.034	-0.043	28.672	0.001	0.001	0.000	0.000	0.000	0.000
22	A	259	GLU	-1	-0.971	-0.979	32.238	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	260	GLN	0	-0.011	-0.005	34.123	0.001	0.001	0.000	0.000	0.000	0.000
24	A	261	THR	0	-0.049	-0.021	35.684	0.004	0.004	0.000	0.000	0.000	0.000
25	A	262	LEU	0	-0.008	-0.027	34.063	0.003	0.003	0.000	0.000	0.000	0.000
26	A	263	VAL	0	-0.014	0.010	37.923	0.002	0.002	0.000	0.000	0.000	0.000
27	A	264	GLN	0	-0.026	-0.024	40.514	0.000	0.000	0.000	0.000	0.000	0.000
28	A	265	MET	0	0.028	0.033	38.273	0.002	0.002	0.000	0.000	0.000	0.000
29	A	266	ILE	0	0.011	0.009	39.978	0.002	0.002	0.000	0.000	0.000	0.000
30	A	267	HIS	0	-0.015	0.001	43.479	0.001	0.001	0.000	0.000	0.000	0.000
31	A	268	GLU	-1	-0.925	-0.973	45.060	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	269	GLN	0	-0.014	-0.010	43.844	0.001	0.001	0.000	0.000	0.000	0.000
33	A	270	SER	0	-0.001	-0.012	46.820	0.001	0.001	0.000	0.000	0.000	0.000
34	A	271	LEU	0	-0.036	-0.020	49.237	0.001	0.001	0.000	0.000	0.000	0.000
35	A	272	LEU	0	-0.012	-0.016	48.371	0.001	0.001	0.000	0.000	0.000	0.000
36	A	273	LEU	0	-0.036	-0.013	48.584	0.001	0.001	0.000	0.000	0.000	0.000
37	A	274	ASN	0	-0.046	-0.012	52.319	0.001	0.001	0.000	0.000	0.000	0.000
38	A	275	ARG	1	0.878	0.948	54.761	0.010	0.010	0.000	0.000	0.000	0.000
39	A	276	LEU	0	0.003	0.012	52.961	0.001	0.001	0.000	0.000	0.000	0.000
40	A	277	PRO	0	-0.019	0.004	56.721	0.000	0.000	0.000	0.000	0.000	0.000
41	A	278	PRO	0	0.039	0.006	59.615	0.000	0.000	0.000	0.000	0.000	0.000
42	A	279	THR	0	-0.104	-0.046	59.782	0.001	0.001	0.000	0.000	0.000	0.000
43	A	280	LEU	0	-0.003	-0.012	54.757	0.000	0.000	0.000	0.000	0.000	0.000
44	A	281	ASP	-1	-0.845	-0.913	58.181	0.000	0.000	0.000	0.000	0.000	0.000
45	A	282	GLU	-1	-0.838	-0.930	54.491	0.002	0.002	0.000	0.000	0.000	0.000
46	A	283	ASN	0	-0.058	-0.022	55.457	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	284	SER	0	0.091	0.038	55.885	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	285	LEU	0	-0.033	-0.029	51.958	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	286	ALA	0	-0.021	0.002	50.946	0.000	0.000	0.000	0.000	0.000	0.000
50	A	287	PRO	0	0.026	0.000	49.629	0.000	0.000	0.000	0.000	0.000	0.000
51	A	288	LEU	0	0.073	0.038	48.021	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	289	LYS	1	0.925	0.966	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	290	SER	0	-0.064	-0.025	45.083	0.000	0.000	0.000	0.000	0.000	0.000
54	A	291	LEU	0	0.038	0.015	42.256	0.000	0.000	0.000	0.000	0.000	0.000
55	A	292	SER	0	0.037	0.020	41.782	0.000	0.000	0.000	0.000	0.000	0.000
56	A	293	GLN	0	-0.007	0.001	39.686	0.000	0.000	0.000	0.000	0.000	0.000
57	A	294	LYS	1	0.988	0.985	38.998	0.011	0.011	0.000	0.000	0.000	0.000
58	A	295	GLN	0	0.018	0.002	37.333	0.000	0.000	0.000	0.000	0.000	0.000
59	A	296	ILE	0	0.029	0.021	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	297	THR	0	-0.017	0.001	34.277	0.001	0.001	0.000	0.000	0.000	0.000
61	A	298	LEU	0	-0.026	-0.014	32.034	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	299	SER	0	0.052	-0.003	31.550	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	300	GLY	0	0.008	0.014	30.056	0.000	0.000	0.000	0.000	0.000	0.000
64	A	301	GLN	0	-0.036	-0.016	28.105	0.004	0.004	0.000	0.000	0.000	0.000
65	A	302	MET	0	0.055	0.033	26.567	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	303	ASN	0	-0.007	-0.001	25.696	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	304	THR	0	-0.011	0.000	23.284	0.005	0.005	0.000	0.000	0.000	0.000
68	A	305	GLU	-1	-0.818	-0.914	21.930	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	306	MET	0	-0.024	0.005	20.583	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	307	SER	0	-0.041	-0.014	19.820	0.000	0.000	0.000	0.000	0.000	0.000
71	A	308	ALA	0	0.044	0.024	17.672	0.005	0.005	0.000	0.000	0.000	0.000
72	A	309	LEU	0	-0.004	0.000	16.206	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	310	ASP	-1	-0.910	-0.981	15.597	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	311	ALA	0	-0.066	-0.034	13.975	0.018	0.018	0.000	0.000	0.000	0.000
75	A	312	THR	0	-0.014	-0.027	11.847	0.008	0.008	0.000	0.000	0.000	0.000
76	A	313	LYS	1	0.868	0.948	10.635	0.020	0.020	0.000	0.000	0.000	0.000
77	A	314	LYS	1	0.947	0.962	10.239	-0.230	-0.230	0.000	0.000	0.000	0.000
78	A	315	GLY	0	0.019	0.028	7.857	0.146	0.146	0.000	0.000	0.000	0.000
79	A	316	MET	0	0.011	0.031	6.433	0.030	0.030	0.000	0.000	0.000	0.000
80	A	317	ILE	0	-0.012	0.020	3.192	0.112	-0.012	0.136	0.300	-0.312	-0.002
81	A	318	LEU	0	-0.008	-0.013	6.922	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	319	GLU	-1	-0.873	-0.940	10.537	-0.604	-0.604	0.000	0.000	0.000	0.000
83	A	320	PRO	0	-0.018	-0.019	12.800	0.067	0.067	0.000	0.000	0.000	0.000
84	A	321	THR	0	0.016	0.005	15.942	0.042	0.042	0.000	0.000	0.000	0.000
85	A	322	ASP	-1	-0.841	-0.922	14.033	-0.322	-0.322	0.000	0.000	0.000	0.000
86	A	323	LEU	0	-0.062	-0.025	13.245	0.038	0.038	0.000	0.000	0.000	0.000
87	A	324	ALA	0	-0.007	-0.016	15.426	0.042	0.042	0.000	0.000	0.000	0.000
88	A	325	LYS	1	0.940	0.977	18.807	0.190	0.190	0.000	0.000	0.000	0.000
89	A	326	LEU	0	0.019	0.027	14.599	0.023	0.023	0.000	0.000	0.000	0.000
90	A	327	PHE	0	-0.047	-0.049	16.053	0.025	0.025	0.000	0.000	0.000	0.000
91	A	328	ALA	0	-0.005	0.008	20.068	0.017	0.017	0.000	0.000	0.000	0.000
92	A	329	LEU	0	0.040	0.012	20.263	0.010	0.010	0.000	0.000	0.000	0.000
93	A	330	LYS	1	0.931	0.970	18.366	0.047	0.047	0.000	0.000	0.000	0.000
94	A	331	GLN	0	-0.045	-0.015	22.415	0.012	0.012	0.000	0.000	0.000	0.000
95	A	332	ASP	-1	-0.868	-0.954	25.408	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	333	LEU	0	0.018	0.024	23.748	0.006	0.006	0.000	0.000	0.000	0.000
97	A	334	GLN	0	-0.022	-0.020	24.512	0.002	0.002	0.000	0.000	0.000	0.000
98	A	335	ILE	0	-0.045	-0.016	27.825	0.006	0.006	0.000	0.000	0.000	0.000
99	A	336	GLN	0	0.000	0.001	30.118	0.006	0.006	0.000	0.000	0.000	0.000
100	A	337	PHE	0	0.025	0.008	29.261	0.004	0.004	0.000	0.000	0.000	0.000
101	A	338	LYS	1	0.858	0.922	31.031	0.016	0.016	0.000	0.000	0.000	0.000
102	A	339	GLN	0	-0.026	-0.018	33.762	0.001	0.001	0.000	0.000	0.000	0.000
103	A	340	LEU	0	0.024	0.016	33.665	0.002	0.002	0.000	0.000	0.000	0.000
104	A	341	SER	0	-0.024	-0.007	34.898	0.003	0.003	0.000	0.000	0.000	0.000
105	A	342	LEU	0	-0.011	-0.009	36.737	0.002	0.002	0.000	0.000	0.000	0.000
106	A	343	LEU	0	-0.037	-0.012	39.063	0.001	0.001	0.000	0.000	0.000	0.000
107	A	344	HIS	0	0.007	-0.002	38.895	0.002	0.002	0.000	0.000	0.000	0.000
108	A	345	ASN	0	0.026	0.016	39.284	0.003	0.003	0.000	0.000	0.000	0.000
109	A	346	GLU	-1	-0.870	-0.915	42.377	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	347	ILE	0	0.000	0.000	43.881	0.000	0.000	0.000	0.000	0.000	0.000
111	A	348	GLN	0	-0.006	-0.014	42.636	0.002	0.002	0.000	0.000	0.000	0.000
112	A	349	SER	0	-0.073	-0.063	45.409	0.001	0.001	0.000	0.000	0.000	0.000
113	A	350	ILE	0	-0.064	-0.026	47.917	0.000	0.000	0.000	0.000	0.000	0.000
114	A	351	LEU	0	-0.035	-0.019	46.270	0.001	0.001	0.000	0.000	0.000	0.000
115	A	352	ASN	0	-0.032	-0.004	46.014	0.001	0.001	0.000	0.000	0.000	0.000
116	A	353	PRO	0	0.081	0.048	48.287	0.001	0.001	0.000	0.000	0.000	0.000
117	A	354	GLN	0	-0.027	-0.015	50.176	0.000	0.000	0.000	0.000	0.000	0.000
118	A	355	HIS	0	-0.067	-0.023	41.801	0.002	0.002	0.000	0.000	0.000	0.000
119	A	356	SER	0	0.020	-0.013	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	357	ALA	0	0.040	0.017	47.093	0.001	0.001	0.000	0.000	0.000	0.000
121	A	358	PRO	0	-0.065	-0.002	42.790	0.000	0.000	0.000	0.000	0.000	0.000
122	A	359	LYS	1	0.947	0.964	43.866	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	360	PRO	0	0.034	0.028	45.714	0.000	0.000	0.000	0.000	0.000	0.000
124	A	361	ASN	0	0.070	0.015	42.535	0.000	0.000	0.000	0.000	0.000	0.000
125	A	362	VAL	0	-0.015	-0.001	42.313	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	363	ALA	0	-0.001	-0.001	36.964	0.001	0.001	0.000	0.000	0.000	0.000
127	A	364	LEU	0	-0.008	0.021	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	365	VAL	0	-0.017	-0.019	32.805	0.001	0.001	0.000	0.000	0.000	0.000
129	A	366	LEU	0	-0.009	-0.008	30.703	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	367	LYS	1	0.977	1.000	30.918	0.039	0.039	0.000	0.000	0.000	0.000
131	A	368	SER	0	0.013	0.004	29.892	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	369	GLN	0	0.106	0.048	27.677	0.009	0.009	0.000	0.000	0.000	0.000
133	A	370	PRO	0	-0.036	-0.011	28.413	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	371	PHE	0	-0.028	0.010	26.844	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	372	PRO	0	0.050	0.028	21.297	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	373	VAL	0	0.027	-0.009	24.516	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	374	VAL	0	-0.024	-0.004	25.234	0.009	0.009	0.000	0.000	0.000	0.000
138	A	375	ILE	0	-0.018	-0.013	27.755	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	376	SER	0	-0.012	0.000	31.354	0.003	0.003	0.000	0.000	0.000	0.000
140	A	377	LYS	1	0.916	0.946	34.218	0.019	0.019	0.000	0.000	0.000	0.000
141	A	378	GLY	0	0.006	0.006	37.402	0.000	0.000	0.000	0.000	0.000	0.000
142	A	379	LYS	1	0.941	0.990	32.967	0.054	0.054	0.000	0.000	0.000	0.000
143	A	380	GLN	0	0.018	-0.014	37.923	0.003	0.003	0.000	0.000	0.000	0.000
144	A	381	LEU	0	-0.110	-0.047	33.175	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	382	GLY	0	0.014	-0.009	36.018	0.002	0.002	0.000	0.000	0.000	0.000
146	A	383	GLU	-1	-0.846	-0.942	37.748	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	384	ASN	0	-0.030	-0.027	36.531	0.003	0.003	0.000	0.000	0.000	0.000
148	A	385	GLN	0	-0.008	0.014	31.605	0.001	0.001	0.000	0.000	0.000	0.000
149	A	386	LEU	0	0.011	0.016	32.573	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	387	VAL	0	-0.038	-0.004	34.098	0.003	0.003	0.000	0.000	0.000	0.000
151	A	388	VAL	0	0.010	0.013	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	389	LEU	0	-0.020	-0.022	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	390	VAL	0	0.004	0.006	37.635	0.001	0.001	0.000	0.000	0.000	0.000
154	A	391	LEU	0	-0.051	-0.020	35.024	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	392	THR	0	0.018	-0.005	39.717	0.002	0.002	0.000	0.000	0.000	0.000
156	A	393	GLY	0	0.035	0.031	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	394	ALA	0	-0.028	-0.017	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	395	ARG	1	0.905	0.963	46.364	0.004	0.004	0.000	0.000	0.000	0.000
159	A	396	SER	0	0.004	0.006	48.020	0.000	0.000	0.000	0.000	0.000	0.000
160	A	397	ASN	0	-0.029	-0.023	49.219	0.000	0.000	0.000	0.000	0.000	0.000
161	A	398	PHE	0	0.018	0.000	45.712	0.001	0.001	0.000	0.000	0.000	0.000
162	A	399	HIS	0	0.036	0.032	51.351	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	400	ILE	0	0.019	0.007	45.920	0.001	0.001	0.000	0.000	0.000	0.000
164	A	401	ASN	0	-0.054	-0.033	49.770	0.000	0.000	0.000	0.000	0.000	0.000
165	A	402	GLY	0	-0.012	-0.006	49.529	0.000	0.000	0.000	0.000	0.000	0.000
166	A	403	PRO	0	-0.004	-0.003	46.910	0.000	0.000	0.000	0.000	0.000	0.000
167	A	404	VAL	0	0.017	0.001	40.754	0.001	0.001	0.000	0.000	0.000	0.000
168	A	405	LYS	1	0.930	0.960	42.772	0.010	0.010	0.000	0.000	0.000	0.000
169	A	406	ALA	0	-0.017	0.010	38.300	0.000	0.000	0.000	0.000	0.000	0.000
170	A	407	THR	0	0.004	-0.019	38.267	0.001	0.001	0.000	0.000	0.000	0.000
171	A	408	MET	0	-0.024	0.003	34.686	0.000	0.000	0.000	0.000	0.000	0.000
172	A	409	ILE	0	0.014	0.005	33.576	0.003	0.003	0.000	0.000	0.000	0.000
173	A	410	CYS	0	-0.009	-0.004	32.200	0.000	0.000	0.000	0.000	0.000	0.000
174	A	411	ASP	-1	-0.909	-0.957	29.557	0.012	0.012	0.000	0.000	0.000	0.000
175	A	412	SER	0	-0.020	-0.021	30.371	0.004	0.004	0.000	0.000	0.000	0.000
176	A	413	HIS	1	0.815	1.050	32.775	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	414	PRO	0	0.262	-0.039	36.317	0.001	0.001	0.000	0.000	0.000	0.000
178	A	415	THR	0	-0.040	-0.005	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	416	ASN	0	-0.005	0.018	37.268	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	417	LYS	1	0.884	0.910	33.116	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	418	ASN	0	-0.023	0.007	35.771	0.000	0.000	0.000	0.000	0.000	0.000
182	A	419	ASN	0	0.012	0.005	38.708	0.002	0.002	0.000	0.000	0.000	0.000
183	A	420	PRO	0	0.043	0.021	41.537	0.001	0.001	0.000	0.000	0.000	0.000
184	A	421	THR	0	0.007	0.007	44.091	0.000	0.000	0.000	0.000	0.000	0.000
185	A	422	THR	0	0.042	0.010	43.668	0.001	0.001	0.000	0.000	0.000	0.000
186	A	423	PRO	0	-0.048	-0.017	38.820	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	424	LEU	0	-0.047	-0.018	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	425	GLU	-1	-0.799	-0.903	41.345	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	426	MET	0	0.004	-0.001	42.620	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	427	ASP	-1	-0.869	-0.959	41.833	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	428	SER	0	-0.059	-0.024	42.864	0.001	0.001	0.000	0.000	0.000	0.000
192	A	429	GLN	0	0.023	0.020	42.366	0.000	0.000	0.000	0.000	0.000	0.000
193	A	430	PRO	0	0.003	0.009	45.409	0.001	0.001	0.000	0.000	0.000	0.000
194	A	431	ILE	0	0.004	-0.003	44.226	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	432	TYR	0	-0.047	-0.019	43.924	0.000	0.000	0.000	0.000	0.000	0.000
196	A	433	PRO	0	0.056	0.015	45.294	0.000	0.000	0.000	0.000	0.000	0.000
197	A	434	ALA	0	0.013	0.011	46.143	0.000	0.000	0.000	0.000	0.000	0.000
198	A	435	THR	0	-0.017	0.001	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	436	LEU	0	0.062	0.033	41.428	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	437	THR	0	-0.024	-0.033	38.859	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	438	ALA	0	0.046	0.032	40.116	0.001	0.001	0.000	0.000	0.000	0.000
202	A	439	HIS	1	0.860	0.930	39.050	0.034	0.034	0.000	0.000	0.000	0.000
203	A	440	PHE	0	0.029	-0.006	37.868	0.002	0.002	0.000	0.000	0.000	0.000
204	A	441	PRO	0	0.021	0.041	38.048	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	442	LEU	0	0.013	-0.006	36.248	0.002	0.002	0.000	0.000	0.000	0.000
206	A	443	LYS	1	0.961	1.011	38.731	0.022	0.022	0.000	0.000	0.000	0.000
207	A	444	PHE	0	-0.011	-0.012	34.352	0.002	0.002	0.000	0.000	0.000	0.000
208	A	445	LEU	0	0.033	0.017	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	446	ALA	0	-0.049	-0.036	39.330	0.001	0.001	0.000	0.000	0.000	0.000
210	A	447	GLY	0	0.002	0.000	35.964	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	448	THR	0	0.037	0.010	32.447	0.001	0.001	0.000	0.000	0.000	0.000
212	A	449	ARG	1	0.884	0.938	34.263	0.006	0.006	0.000	0.000	0.000	0.000
213	A	450	LYS	1	0.901	0.968	29.495	0.015	0.015	0.000	0.000	0.000	0.000
214	A	451	CYS	0	-0.011	0.019	29.526	0.005	0.005	0.000	0.000	0.000	0.000
215	A	452	SER	0	0.022	0.003	25.860	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	453	VAL	0	-0.033	-0.019	28.258	0.004	0.004	0.000	0.000	0.000	0.000
217	A	454	ASN	0	0.007	0.002	27.278	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	455	LEU	0	0.000	0.003	30.994	0.002	0.002	0.000	0.000	0.000	0.000
219	A	456	LYS	1	0.894	0.944	33.256	0.002	0.002	0.000	0.000	0.000	0.000
220	A	457	PHE	0	0.032	0.003	34.126	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	458	GLY	0	0.056	0.034	38.338	0.002	0.002	0.000	0.000	0.000	0.000
222	A	459	VAL	0	-0.008	0.022	41.393	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	460	ASN	0	0.030	0.027	44.707	0.002	0.002	0.000	0.000	0.000	0.000
224	A	461	ILE	0	0.029	0.019	44.907	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	462	ARG	1	0.885	0.956	48.719	0.005	0.005	0.000	0.000	0.000	0.000
226	A	463	ASP	-1	-0.825	-0.931	51.798	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	464	LEU	0	-0.002	-0.006	52.742	0.000	0.000	0.000	0.000	0.000	0.000
228	A	465	ASP	-1	-0.927	-0.943	55.432	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	466	ASN	0	-0.098	-0.072	56.613	0.000	0.000	0.000	0.000	0.000	0.000
230	A	467	VAL	0	0.047	0.040	52.121	0.000	0.000	0.000	0.000	0.000	0.000
231	A	468	THR	0	-0.044	-0.030	50.669	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	469	THR	0	-0.026	-0.011	45.669	0.002	0.002	0.000	0.000	0.000	0.000
233	A	470	THR	0	-0.024	-0.021	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	471	VAL	0	-0.005	0.006	40.500	0.001	0.001	0.000	0.000	0.000	0.000
235	A	472	GLU	-1	-0.933	-0.990	38.364	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	473	SER	0	-0.032	-0.005	34.417	0.000	0.000	0.000	0.000	0.000	0.000
237	A	474	ASP	-1	-0.846	-0.919	30.586	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	475	ALA	0	-0.036	-0.033	29.750	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	476	SER	0	0.012	0.023	29.349	0.000	0.000	0.000	0.000	0.000	0.000
240	A	477	ASN	0	-0.029	-0.020	24.429	0.009	0.009	0.000	0.000	0.000	0.000
241	A	478	PRO	0	0.022	0.007	23.340	0.001	0.001	0.000	0.000	0.000	0.000
242	A	479	PHE	0	0.003	-0.029	25.929	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	480	VAL	0	-0.002	0.017	27.162	0.006	0.006	0.000	0.000	0.000	0.000
244	A	481	VAL	0	0.037	0.026	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	482	ILE	0	-0.013	-0.005	30.297	0.004	0.004	0.000	0.000	0.000	0.000
246	A	483	THR	0	-0.021	-0.029	33.417	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	484	ASN	0	0.076	0.029	34.961	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	485	GLU	-1	-0.892	-0.919	32.098	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	486	CYS	0	-0.014	-0.011	31.693	0.000	0.000	0.000	0.000	0.000	0.000
250	A	487	GLN	0	-0.067	-0.073	31.231	0.001	0.001	0.000	0.000	0.000	0.000
251	A	488	TRP	0	0.080	0.042	22.251	0.004	0.004	0.000	0.000	0.000	0.000
252	A	489	GLU	-1	-0.749	-0.869	24.114	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	490	GLY	0	-0.023	-0.016	24.788	0.002	0.002	0.000	0.000	0.000	0.000
254	A	491	SER	0	0.016	-0.007	25.867	0.006	0.006	0.000	0.000	0.000	0.000
255	A	492	ALA	0	0.022	0.005	22.856	0.002	0.002	0.000	0.000	0.000	0.000
256	A	493	GLY	0	0.031	0.027	21.102	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	494	VAL	0	-0.072	-0.036	21.240	0.006	0.006	0.000	0.000	0.000	0.000
258	A	495	LEU	0	-0.048	-0.009	22.787	0.006	0.006	0.000	0.000	0.000	0.000
259	A	496	LEU	0	0.027	0.027	15.561	0.000	0.000	0.000	0.000	0.000	0.000
260	A	497	LYS	1	0.875	0.955	17.991	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	498	LYS	1	0.939	0.966	18.836	0.006	0.006	0.000	0.000	0.000	0.000
262	A	499	ASP	-1	-0.899	-0.965	18.536	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	500	ALA	0	-0.054	-0.020	14.523	0.000	0.000	0.000	0.000	0.000	0.000
264	A	501	PHE	0	-0.051	-0.044	14.424	0.013	0.013	0.000	0.000	0.000	0.000
265	A	502	ASP	-1	-0.948	-0.959	17.342	0.029	0.029	0.000	0.000	0.000	0.000
266	A	503	GLY	0	0.001	-0.002	20.735	0.007	0.007	0.000	0.000	0.000	0.000
267	A	504	GLN	0	-0.022	0.002	17.237	0.022	0.022	0.000	0.000	0.000	0.000
268	A	505	LEU	0	-0.046	-0.035	18.801	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	506	GLU	-1	-0.920	-0.968	14.148	0.298	0.298	0.000	0.000	0.000	0.000
270	A	507	ILE	0	-0.023	0.019	11.458	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	508	THR	0	-0.020	-0.033	8.357	0.059	0.059	0.000	0.000	0.000	0.000
272	A	509	TRP	0	0.060	0.010	2.632	-0.061	0.337	0.501	-0.444	-0.455	-0.002
273	A	510	ALA	0	0.005	0.011	5.561	-0.289	-0.289	0.000	0.000	0.000	0.000
274	A	511	GLN	0	0.067	0.021	6.778	-0.171	-0.171	0.000	0.000	0.000	0.000
275	A	512	PHE	0	0.016	0.011	8.920	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	513	ILE	0	0.021	-0.002	5.363	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	514	ASN	0	-0.005	0.005	9.208	-0.140	-0.140	0.000	0.000	0.000	0.000
278	A	515	THR	0	0.006	0.003	11.185	0.006	0.006	0.000	0.000	0.000	0.000
279	A	516	LEU	0	-0.023	-0.010	11.413	0.007	0.007	0.000	0.000	0.000	0.000
280	A	517	GLN	0	0.028	0.007	11.989	0.081	0.081	0.000	0.000	0.000	0.000
281	A	518	ARG	1	0.958	0.990	13.858	0.144	0.144	0.000	0.000	0.000	0.000
282	A	519	HIS	0	-0.021	-0.023	16.773	0.035	0.035	0.000	0.000	0.000	0.000
283	A	520	PHE	0	0.000	-0.003	16.223	0.018	0.018	0.000	0.000	0.000	0.000
284	A	521	LEU	0	0.001	0.009	17.326	0.015	0.015	0.000	0.000	0.000	0.000
285	A	522	ILE	0	0.015	0.034	19.977	0.018	0.018	0.000	0.000	0.000	0.000
286	A	523	ALA	0	-0.058	-0.022	21.470	0.015	0.015	0.000	0.000	0.000	0.000
287	A	524	THR	0	-0.046	-0.032	21.074	0.010	0.010	0.000	0.000	0.000	0.000
288	A	525	LYS	1	0.885	0.943	23.666	0.080	0.080	0.000	0.000	0.000	0.000
289	A	526	GLN	0	0.013	-0.005	20.453	0.000	0.000	0.000	0.000	0.000	0.000
290	A	527	ASP	-1	-0.841	-0.917	23.821	-0.147	-0.147	0.000	0.000	0.000	0.000
291	A	528	PRO	0	-0.009	-0.026	20.909	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	529	VAL	0	0.018	0.017	19.734	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	530	ARG	1	0.913	0.956	20.356	0.120	0.120	0.000	0.000	0.000	0.000
294	A	531	PRO	0	-0.018	-0.001	18.427	0.015	0.015	0.000	0.000	0.000	0.000
295	A	532	LYS	1	0.906	0.974	21.179	0.123	0.123	0.000	0.000	0.000	0.000
296	A	533	ARG	1	0.817	0.881	17.946	0.216	0.216	0.000	0.000	0.000	0.000
297	A	534	PRO	0	0.020	0.031	15.355	0.019	0.019	0.000	0.000	0.000	0.000
298	A	535	LEU	0	-0.034	-0.009	12.428	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	536	SER	0	0.015	0.008	12.648	-0.090	-0.090	0.000	0.000	0.000	0.000
300	A	537	SER	0	0.073	0.016	8.569	0.002	0.002	0.000	0.000	0.000	0.000
301	A	538	TYR	0	0.041	0.018	8.726	-0.103	-0.103	0.000	0.000	0.000	0.000
302	A	539	ASP	-1	-0.802	-0.911	11.024	-0.294	-0.294	0.000	0.000	0.000	0.000
303	A	540	LEU	0	-0.017	-0.004	6.987	0.080	0.080	0.000	0.000	0.000	0.000
304	A	541	LYS	1	1.014	1.009	7.003	0.367	0.367	0.000	0.000	0.000	0.000
305	A	542	TYR	0	-0.006	0.006	7.947	0.224	0.224	0.000	0.000	0.000	0.000
306	A	543	ILE	0	-0.020	-0.025	9.820	0.110	0.110	0.000	0.000	0.000	0.000
307	A	544	GLN	0	-0.023	-0.029	2.999	-0.458	-0.235	0.031	-0.116	-0.138	0.000
308	A	545	THR	0	-0.003	0.004	8.128	0.100	0.100	0.000	0.000	0.000	0.000
309	A	546	HIS	1	0.837	0.921	10.479	0.038	0.038	0.000	0.000	0.000	0.000
310	A	547	PHE	0	-0.016	0.001	12.154	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	548	PHE	0	0.049	0.036	9.068	0.016	0.016	0.000	0.000	0.000	0.000
312	A	549	GLY	0	0.012	0.021	10.526	0.025	0.025	0.000	0.000	0.000	0.000
313	A	550	ASN	0	-0.037	-0.055	6.620	-0.253	-0.253	0.000	0.000	0.000	0.000
314	A	551	ARG	1	0.941	0.997	6.764	-0.080	-0.080	0.000	0.000	0.000	0.000
315	A	552	SER	0	-0.008	-0.003	5.047	0.064	0.064	0.000	0.000	0.000	0.000
316	A	553	ILE	0	0.028	0.002	5.927	-0.184	-0.184	0.000	0.000	0.000	0.000
317	A	554	ILE	0	-0.051	-0.018	7.795	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	555	HIS	0	0.105	0.051	11.075	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	556	GLN	0	0.024	0.001	14.856	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	557	GLN	0	-0.005	-0.016	17.733	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	558	ASP	-1	-0.940	-0.956	14.336	0.229	0.229	0.000	0.000	0.000	0.000
322	A	559	PHE	0	0.010	-0.005	15.260	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	560	ASP	-1	-0.890	-0.954	16.737	0.043	0.043	0.000	0.000	0.000	0.000
324	A	561	LYS	1	0.959	0.970	18.216	-0.134	-0.134	0.000	0.000	0.000	0.000
325	A	562	PHE	0	0.032	0.015	13.761	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	563	TRP	0	-0.021	-0.007	16.830	-0.028	-0.028	0.000	0.000	0.000	0.000
327	A	564	VAL	0	0.010	0.027	19.372	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	565	TRP	0	-0.020	-0.018	16.827	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	566	PHE	0	0.036	-0.004	15.306	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	567	GLY	0	0.041	0.034	18.679	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	568	LYS	1	0.872	0.935	21.394	0.017	0.017	0.000	0.000	0.000	0.000
332	A	569	SER	0	-0.072	-0.027	19.688	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	570	MET	0	0.019	0.002	17.713	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	571	GLN	0	-0.017	0.001	22.128	0.000	0.000	0.000	0.000	0.000	0.000
335	A	572	THR	0	-0.017	-0.025	25.336	0.002	0.002	0.000	0.000	0.000	0.000
336	A	573	LEU	0	-0.013	-0.003	20.834	0.001	0.001	0.000	0.000	0.000	0.000
337	A	574	ARG	1	0.806	0.914	25.193	0.076	0.076	0.000	0.000	0.000	0.000
338	A	575	TYR	0	-0.019	-0.014	26.849	0.002	0.002	0.000	0.000	0.000	0.000
339	A	576	GLN	0	0.002	0.021	29.404	0.004	0.004	0.000	0.000	0.000	0.000
340	A	577	ARG	1	0.958	0.970	30.568	0.043	0.043	0.000	0.000	0.000	0.000
341	A	578	HIS	0	0.066	0.028	31.852	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	579	ILE	0	0.000	0.018	25.951	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	580	SER	0	0.024	0.020	25.498	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	581	THR	0	0.033	-0.001	25.713	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	582	LEU	0	0.041	0.015	27.563	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	583	TRP	0	-0.025	-0.017	17.793	0.000	0.000	0.000	0.000	0.000	0.000
347	A	584	GLN	0	-0.056	-0.029	22.881	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	585	GLU	-1	-0.906	-0.948	23.964	-0.131	-0.131	0.000	0.000	0.000	0.000
349	A	586	GLY	0	0.014	0.031	23.370	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	587	ILE	0	-0.032	-0.013	24.399	0.005	0.005	0.000	0.000	0.000	0.000
351	A	588	ILE	0	-0.047	-0.012	23.526	0.007	0.007	0.000	0.000	0.000	0.000
352	A	589	TYR	0	0.049	0.025	16.427	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	590	GLY	0	0.015	-0.009	20.052	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	591	TYR	0	-0.057	-0.041	15.458	0.023	0.023	0.000	0.000	0.000	0.000
355	A	592	MET	0	0.051	0.041	16.365	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	593	GLY	0	0.058	0.039	17.552	0.019	0.019	0.000	0.000	0.000	0.000
357	A	594	ARG	1	0.914	0.943	19.011	0.018	0.018	0.000	0.000	0.000	0.000
358	A	595	GLN	0	-0.004	-0.017	19.872	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	596	GLU	-1	-0.806	-0.880	16.385	-0.056	-0.056	0.000	0.000	0.000	0.000
360	A	597	VAL	0	-0.013	-0.022	19.818	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	598	ASN	0	-0.031	-0.033	22.695	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	599	ASP	-1	-0.853	-0.923	21.244	-0.044	-0.044	0.000	0.000	0.000	0.000
363	A	600	ALA	0	-0.071	-0.026	21.683	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	601	LEU	0	-0.070	-0.039	23.436	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	602	GLN	0	-0.003	0.010	26.249	0.007	0.007	0.000	0.000	0.000	0.000
366	A	603	ASN	0	-0.060	-0.038	28.044	0.002	0.002	0.000	0.000	0.000	0.000
367	A	604	GLN	0	0.014	0.019	28.654	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	605	ASP	-1	-0.858	-0.937	32.215	-0.044	-0.044	0.000	0.000	0.000	0.000
369	A	606	PRO	0	-0.001	-0.027	34.799	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	607	GLY	0	0.012	0.018	35.880	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	608	THR	0	0.010	0.002	29.853	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	609	PHE	0	-0.043	-0.042	30.031	0.002	0.002	0.000	0.000	0.000	0.000
373	A	610	ILE	0	0.058	0.032	22.354	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	611	ILE	0	-0.014	-0.005	26.093	0.007	0.007	0.000	0.000	0.000	0.000
375	A	612	ARG	1	0.924	0.942	21.138	0.054	0.054	0.000	0.000	0.000	0.000
376	A	613	PHE	0	0.005	0.015	19.978	0.013	0.013	0.000	0.000	0.000	0.000
377	A	614	SER	0	-0.036	-0.009	22.208	0.004	0.004	0.000	0.000	0.000	0.000
378	A	615	GLU	-1	-0.872	-0.966	18.822	-0.026	-0.026	0.000	0.000	0.000	0.000
379	A	616	ARG	1	0.948	0.972	21.945	0.010	0.010	0.000	0.000	0.000	0.000
380	A	617	ASN	0	-0.044	-0.008	25.024	0.002	0.002	0.000	0.000	0.000	0.000
381	A	618	PRO	0	0.056	0.025	23.336	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	619	GLY	0	0.039	0.020	24.029	0.002	0.002	0.000	0.000	0.000	0.000
383	A	620	GLN	0	-0.018	0.003	25.758	0.001	0.001	0.000	0.000	0.000	0.000
384	A	621	PHE	0	0.033	0.005	24.170	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	622	GLY	0	0.002	-0.019	26.358	0.008	0.008	0.000	0.000	0.000	0.000
386	A	623	ILE	0	-0.065	-0.014	26.854	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	624	ALA	0	0.016	0.018	26.825	0.007	0.007	0.000	0.000	0.000	0.000
388	A	625	TYR	0	0.043	-0.006	28.758	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	626	ILE	0	0.002	0.041	31.093	0.005	0.005	0.000	0.000	0.000	0.000
390	A	627	GLY	0	-0.022	-0.010	33.920	0.000	0.000	0.000	0.000	0.000	0.000
391	A	628	VAL	0	0.032	0.010	37.408	0.000	0.000	0.000	0.000	0.000	0.000
392	A	629	GLU	-1	-0.945	-0.968	39.338	-0.021	-0.021	0.000	0.000	0.000	0.000
393	A	630	MET	0	0.044	0.054	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	631	PRO	0	-0.010	-0.032	38.999	0.002	0.002	0.000	0.000	0.000	0.000
395	A	632	ALA	0	0.056	0.026	36.820	0.000	0.000	0.000	0.000	0.000	0.000
396	A	633	ARG	1	0.968	0.989	34.365	0.019	0.019	0.000	0.000	0.000	0.000
397	A	634	ILE	0	0.013	0.006	28.082	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	635	LYS	1	0.837	0.922	31.873	0.030	0.030	0.000	0.000	0.000	0.000
399	A	636	HIS	0	-0.039	-0.024	26.258	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	637	TYR	0	-0.070	-0.040	30.779	0.005	0.005	0.000	0.000	0.000	0.000
401	A	638	LEU	0	-0.040	-0.006	28.717	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	639	VAL	0	0.013	0.015	30.144	0.002	0.002	0.000	0.000	0.000	0.000
403	A	640	GLN	0	0.012	-0.017	31.989	0.002	0.002	0.000	0.000	0.000	0.000
404	A	641	PRO	0	0.015	0.010	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	642	ASN	0	-0.020	-0.066	35.726	0.001	0.001	0.000	0.000	0.000	0.000
406	A	643	ASP	-1	-0.780	-0.864	36.034	-0.033	-0.033	0.000	0.000	0.000	0.000
407	A	644	THR	0	-0.087	-0.048	34.963	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	645	ALA	0	0.019	0.045	37.305	0.000	0.000	0.000	0.000	0.000	0.000
409	A	646	ALA	0	-0.015	0.003	39.333	0.000	0.000	0.000	0.000	0.000	0.000
410	A	647	ALA	0	0.018	0.012	38.946	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	648	LYS	1	0.906	0.948	39.980	0.024	0.024	0.000	0.000	0.000	0.000
412	A	649	LYS	1	0.883	0.972	39.683	0.034	0.034	0.000	0.000	0.000	0.000
413	A	650	THR	0	-0.064	-0.067	36.021	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	651	PHE	0	0.041	0.009	29.596	0.000	0.000	0.000	0.000	0.000	0.000
415	A	652	PRO	0	0.007	-0.016	33.466	0.000	0.000	0.000	0.000	0.000	0.000
416	A	653	ASP	-1	-0.750	-0.833	35.128	-0.045	-0.045	0.000	0.000	0.000	0.000
417	A	654	PHE	0	0.005	-0.020	34.394	0.002	0.002	0.000	0.000	0.000	0.000
418	A	655	LEU	0	-0.025	-0.013	31.545	0.001	0.001	0.000	0.000	0.000	0.000
419	A	656	SER	0	-0.047	-0.090	36.010	0.001	0.001	0.000	0.000	0.000	0.000
420	A	657	GLU	-1	-0.794	-0.904	38.948	-0.034	-0.034	0.000	0.000	0.000	0.000
421	A	658	HIS	1	0.869	0.946	38.066	0.038	0.038	0.000	0.000	0.000	0.000
422	A	659	SER	0	0.042	0.025	39.095	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	660	GLN	0	-0.009	-0.003	37.537	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	661	PHE	0	-0.086	-0.042	34.331	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	662	VAL	0	0.057	0.038	36.143	0.000	0.000	0.000	0.000	0.000	0.000
426	A	663	ASN	0	0.020	-0.002	33.628	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	664	LEU	0	-0.014	0.012	27.709	0.001	0.001	0.000	0.000	0.000	0.000
428	A	665	LEU	0	0.002	0.006	26.005	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	666	GLN	0	-0.034	-0.022	25.859	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	667	TRP	0	0.003	0.007	16.719	0.001	0.001	0.000	0.000	0.000	0.000
431	A	668	THR	0	0.029	0.002	23.182	0.003	0.003	0.000	0.000	0.000	0.000
432	A	669	LYS	1	0.863	1.018	22.126	0.159	0.159	0.000	0.000	0.000	0.000
433	A	670	ASP	-1	-0.843	-0.946	22.555	-0.147	-0.147	0.000	0.000	0.000	0.000
434	A	671	THR	0	-0.003	-0.033	24.397	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	672	ASN	0	0.021	0.019	21.457	0.010	0.010	0.000	0.000	0.000	0.000
436	A	673	GLY	0	-0.010	0.003	20.329	-0.026	-0.026	0.000	0.000	0.000	0.000
437	A	674	ALA	0	0.028	-0.028	19.207	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	675	PRO	0	0.005	-0.007	17.975	0.025	0.025	0.000	0.000	0.000	0.000
439	A	676	ARG	1	0.932	0.990	19.436	0.120	0.120	0.000	0.000	0.000	0.000
440	A	677	PHE	0	-0.002	-0.025	21.245	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	678	LEU	0	-0.041	-0.012	24.289	0.009	0.009	0.000	0.000	0.000	0.000
442	A	679	LYS	1	0.925	0.954	27.922	0.069	0.069	0.000	0.000	0.000	0.000
443	A	680	LEU	0	-0.002	0.037	30.499	0.004	0.004	0.000	0.000	0.000	0.000
444	A	681	HIS	0	0.009	-0.014	32.699	0.001	0.001	0.000	0.000	0.000	0.000
445	A	682	LYS	1	0.888	1.012	34.306	0.045	0.045	0.000	0.000	0.000	0.000
446	A	683	ASP	-1	-0.861	-0.943	35.328	-0.053	-0.053	0.000	0.000	0.000	0.000
447	A	684	THR	0	-0.052	-0.021	34.401	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	685	ALA	0	0.034	0.015	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	686	LEU	0	-0.094	-0.034	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	687	GLY	0	0.060	0.019	34.771	0.004	0.004	0.000	0.000	0.000	0.000
451	A	688	SER	0	-0.023	-0.017	35.585	0.002	0.002	0.000	0.000	0.000	0.000
452	A	689	PHE	0	-0.125	-0.060	32.506	0.002	0.002	0.000	0.000	0.000	0.000
453	A	690	ALA	0	0.059	0.038	37.185	0.002	0.002	0.000	0.000	0.000	0.000
454	A	691	PRO	0	0.019	0.011	39.748	0.001	0.001	0.000	0.000	0.000	0.000
455	A	692	LYS	1	0.939	0.973	43.041	0.043	0.043	0.000	0.000	0.000	0.000
456	A	693	ARG	1	1.008	0.999	45.413	0.037	0.037	0.000	0.000	0.000	0.000
457	A	694	THR	0	-0.025	-0.010	48.884	0.000	0.000	0.000	0.000	0.000	0.000
458	A	695	ALA	0	0.015	-0.006	52.301	0.000	0.000	0.000	0.000	0.000	0.000
459	A	696	PRO	0	-0.024	-0.009	53.344	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	697	VAL	0	-0.019	-0.014	50.632	0.000	0.000	0.000	0.000	0.000	0.000
461	A	698	PRO	0	0.010	0.020	53.703	0.001	0.001	0.000	0.000	0.000	0.000
462	A	699	VAL	0	0.040	-0.003	55.871	0.000	0.000	0.000	0.000	0.000	0.000
463	A	700	GLY	0	-0.014	0.001	58.231	0.000	0.000	0.000	0.000	0.000	0.000
464	A	701	GLY	0	-0.006	0.015	59.830	0.001	0.001	0.000	0.000	0.000	0.000
465	A	702	PTR	0	-0.044	-0.023	58.405	0.000	0.000	0.000	0.000	0.000	0.000
466	A	703	GLU	-1	-0.901	-0.958	53.689	-0.027	-0.027	0.000	0.000	0.000	0.000
467	A	704	PRO	0	-0.047	-0.005	52.868	0.001	0.001	0.000	0.000	0.000	0.000
468	A	705	LEU	0	0.059	0.012	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	706	ASN	0	-0.159	-0.091	44.265	0.000	0.000	0.000	0.000	0.000	0.000
470	A	707	SER	-1	-0.870	-0.921	46.921	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:238:ACE )