FMO DATABASE

FMODB ID: G53M1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	469
LigandCharge	PTR=-2,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8355135.604393
FMO2-HF: Nuclear repulsion	8170812.608879
FMO2-HF: Total energy	-184322.995514
FMO2-MP2: Total energy	-184864.651231

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.
-24.273	-20.2	22.904	-9.243	-17.735	-0.036

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 : 0.022 / q_NPA : 0.023

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	0.033	0.027	3.663	-0.257	1.316	-0.007	-0.611	-0.955	0.001
4	A	242	SER	0	-0.067	-0.044	6.114	-0.008	-0.008	0.000	0.000	0.000	0.000
5	A	243	SER	0	0.079	0.032	8.576	0.128	0.128	0.000	0.000	0.000	0.000
6	A	244	PRO	0	-0.036	-0.017	11.165	0.009	0.009	0.000	0.000	0.000	0.000
7	A	245	GLN	0	0.029	0.020	13.738	0.003	0.003	0.000	0.000	0.000	0.000
8	A	246	PRO	0	0.006	0.002	16.493	0.017	0.017	0.000	0.000	0.000	0.000
9	A	247	ILE	0	0.004	0.018	14.920	0.005	0.005	0.000	0.000	0.000	0.000
10	A	248	LEU	0	-0.001	-0.005	15.226	0.010	0.010	0.000	0.000	0.000	0.000
11	A	249	ASP	-1	-0.804	-0.896	19.340	0.007	0.007	0.000	0.000	0.000	0.000
12	A	250	THR	0	-0.055	-0.035	21.918	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	251	ILE	0	0.015	-0.003	20.533	0.001	0.001	0.000	0.000	0.000	0.000
14	A	252	TYR	0	-0.018	-0.011	23.289	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	253	LYS	1	0.866	0.931	24.958	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	254	LEU	0	0.012	0.023	25.931	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	255	LEU	0	0.057	0.029	25.434	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	256	SER	0	-0.047	-0.026	28.976	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	257	GLU	-1	-0.857	-0.921	31.406	0.033	0.033	0.000	0.000	0.000	0.000
20	A	258	GLN	0	-0.048	-0.044	29.466	0.000	0.000	0.000	0.000	0.000	0.000
21	A	259	GLU	-1	-0.893	-0.938	32.285	0.066	0.066	0.000	0.000	0.000	0.000
22	A	260	GLN	0	-0.036	-0.020	34.586	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	261	THR	0	-0.038	-0.031	36.313	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	262	LEU	0	0.009	-0.002	34.575	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	263	VAL	0	-0.006	0.005	38.384	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	264	GLN	0	-0.006	-0.007	40.752	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	265	MET	0	0.002	0.028	38.955	0.000	0.000	0.000	0.000	0.000	0.000
28	A	266	ILE	0	0.013	0.008	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	267	HIS	0	0.007	0.014	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	268	GLU	-1	-0.829	-0.910	45.813	0.036	0.036	0.000	0.000	0.000	0.000
31	A	269	GLN	0	-0.005	-0.019	44.534	0.000	0.000	0.000	0.000	0.000	0.000
32	A	270	SER	0	-0.006	-0.005	47.561	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	271	LEU	0	-0.036	-0.011	49.816	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	272	LEU	0	-0.018	-0.022	49.390	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	273	LEU	0	0.012	-0.004	49.391	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	274	ASN	0	-0.100	-0.046	52.969	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	275	ARG	1	0.897	0.946	55.403	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	276	LEU	0	-0.013	0.018	53.452	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	277	PRO	0	0.008	0.016	57.630	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	278	PRO	0	0.010	-0.018	60.392	0.001	0.001	0.000	0.000	0.000	0.000
41	A	279	THR	0	-0.082	-0.038	61.391	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	280	LEU	0	0.024	0.011	56.284	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	281	ASP	-1	-0.840	-0.893	59.645	0.026	0.026	0.000	0.000	0.000	0.000
44	A	282	GLU	-1	-0.788	-0.882	56.280	0.033	0.033	0.000	0.000	0.000	0.000
45	A	283	ASN	0	-0.014	-0.015	56.956	0.001	0.001	0.000	0.000	0.000	0.000
46	A	284	SER	0	-0.044	-0.037	57.487	0.000	0.000	0.000	0.000	0.000	0.000
47	A	285	LEU	0	0.045	0.021	53.459	0.001	0.001	0.000	0.000	0.000	0.000
48	A	286	ALA	0	-0.022	-0.004	52.315	0.002	0.002	0.000	0.000	0.000	0.000
49	A	287	PRO	0	0.013	0.009	51.094	0.001	0.001	0.000	0.000	0.000	0.000
50	A	288	LEU	0	0.071	0.038	49.041	0.002	0.002	0.000	0.000	0.000	0.000
51	A	289	LYS	1	0.845	0.907	47.620	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	290	SER	0	-0.067	-0.039	46.618	0.002	0.002	0.000	0.000	0.000	0.000
53	A	291	LEU	0	-0.011	-0.008	43.342	0.002	0.002	0.000	0.000	0.000	0.000
54	A	292	SER	0	0.042	0.012	43.083	0.003	0.003	0.000	0.000	0.000	0.000
55	A	293	GLN	0	0.027	0.016	41.510	0.006	0.006	0.000	0.000	0.000	0.000
56	A	294	LYS	1	0.818	0.906	40.401	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	295	GLN	0	0.003	-0.022	38.609	0.003	0.003	0.000	0.000	0.000	0.000
58	A	296	ILE	0	0.008	0.009	37.233	0.006	0.006	0.000	0.000	0.000	0.000
59	A	297	THR	0	-0.025	-0.024	35.941	0.005	0.005	0.000	0.000	0.000	0.000
60	A	298	LEU	0	-0.001	-0.003	33.384	0.004	0.004	0.000	0.000	0.000	0.000
61	A	299	SER	0	0.018	0.006	32.739	0.006	0.006	0.000	0.000	0.000	0.000
62	A	300	GLY	0	0.006	0.011	31.404	0.009	0.009	0.000	0.000	0.000	0.000
63	A	301	GLN	0	-0.058	-0.023	29.676	0.003	0.003	0.000	0.000	0.000	0.000
64	A	302	MET	0	0.046	0.035	28.051	0.010	0.010	0.000	0.000	0.000	0.000
65	A	303	ASN	0	-0.033	-0.026	27.036	0.007	0.007	0.000	0.000	0.000	0.000
66	A	304	THR	0	-0.011	-0.006	25.102	0.018	0.018	0.000	0.000	0.000	0.000
67	A	305	GLU	-1	-0.789	-0.875	23.677	0.112	0.112	0.000	0.000	0.000	0.000
68	A	306	MET	0	-0.016	-0.008	21.846	0.014	0.014	0.000	0.000	0.000	0.000
69	A	307	SER	0	-0.064	-0.046	21.274	0.030	0.030	0.000	0.000	0.000	0.000
70	A	308	ALA	0	0.038	0.019	19.100	0.036	0.036	0.000	0.000	0.000	0.000
71	A	309	LEU	0	0.011	0.022	17.439	0.036	0.036	0.000	0.000	0.000	0.000
72	A	310	ASP	-1	-0.778	-0.883	16.457	0.384	0.384	0.000	0.000	0.000	0.000
73	A	311	ALA	0	-0.040	-0.016	15.483	0.089	0.089	0.000	0.000	0.000	0.000
74	A	312	THR	0	-0.022	-0.026	13.046	0.070	0.070	0.000	0.000	0.000	0.000
75	A	313	LYS	1	0.842	0.906	11.633	-0.527	-0.527	0.000	0.000	0.000	0.000
76	A	314	LYS	1	0.943	0.973	11.201	-0.313	-0.313	0.000	0.000	0.000	0.000
77	A	315	GLY	0	0.032	0.028	10.122	0.182	0.182	0.000	0.000	0.000	0.000
78	A	316	MET	0	-0.005	0.016	7.885	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	317	ILE	0	-0.001	0.014	2.267	0.716	0.029	3.416	-0.673	-2.055	-0.004
80	A	318	LEU	0	-0.004	0.009	6.376	-0.578	-0.578	0.000	0.000	0.000	0.000
81	A	319	GLU	-1	-0.881	-0.938	8.642	-0.344	-0.344	0.000	0.000	0.000	0.000
82	A	320	PRO	0	-0.010	-0.019	10.141	0.085	0.085	0.000	0.000	0.000	0.000
83	A	321	THR	0	-0.008	-0.011	12.728	0.028	0.028	0.000	0.000	0.000	0.000
84	A	322	ASP	-1	-0.755	-0.886	13.374	0.046	0.046	0.000	0.000	0.000	0.000
85	A	323	LEU	0	-0.055	-0.020	10.785	0.046	0.046	0.000	0.000	0.000	0.000
86	A	324	ALA	0	-0.012	-0.014	13.643	0.019	0.019	0.000	0.000	0.000	0.000
87	A	325	LYS	1	0.809	0.893	17.051	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	326	LEU	0	0.020	0.011	14.275	0.002	0.002	0.000	0.000	0.000	0.000
89	A	327	PHE	0	-0.023	-0.026	14.513	0.016	0.016	0.000	0.000	0.000	0.000
90	A	328	ALA	0	0.000	0.009	19.106	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	329	LEU	0	-0.018	0.000	19.854	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	330	LYS	1	0.844	0.906	20.051	-0.295	-0.295	0.000	0.000	0.000	0.000
93	A	331	GLN	0	-0.074	-0.042	22.536	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	332	ASP	-1	-0.765	-0.898	25.100	0.091	0.091	0.000	0.000	0.000	0.000
95	A	333	LEU	0	0.035	0.030	24.386	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	334	GLN	0	0.001	-0.009	24.460	0.012	0.012	0.000	0.000	0.000	0.000
97	A	335	ILE	0	-0.066	-0.019	28.330	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	336	GLN	0	-0.042	-0.036	30.722	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	337	PHE	0	0.021	0.011	30.174	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	338	LYS	1	0.835	0.894	31.797	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	339	GLN	0	-0.032	-0.029	34.344	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	340	LEU	0	0.037	0.016	34.337	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	341	SER	0	-0.034	-0.007	36.006	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	342	LEU	0	-0.024	-0.005	37.733	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	343	LEU	0	-0.037	-0.008	39.712	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	344	HIS	0	0.092	0.051	39.552	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	345	ASN	0	-0.010	-0.011	39.925	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	346	GLU	-1	-0.821	-0.875	43.240	0.046	0.046	0.000	0.000	0.000	0.000
109	A	347	ILE	0	0.021	0.008	45.190	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	348	GLN	0	0.016	0.006	43.863	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	349	SER	0	-0.050	-0.036	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	350	ILE	0	-0.093	-0.037	49.049	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	351	LEU	0	-0.051	-0.032	47.296	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	352	ASN	0	-0.047	-0.024	47.977	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	353	PRO	0	0.061	0.034	49.893	0.002	0.002	0.000	0.000	0.000	0.000
116	A	354	GLN	0	-0.003	-0.015	52.118	0.000	0.000	0.000	0.000	0.000	0.000
117	A	355	HIS	0	-0.062	-0.007	43.265	0.003	0.003	0.000	0.000	0.000	0.000
118	A	356	SER	0	0.001	-0.015	47.071	0.002	0.002	0.000	0.000	0.000	0.000
119	A	357	ALA	0	0.008	0.005	48.098	0.001	0.001	0.000	0.000	0.000	0.000
120	A	358	PRO	0	-0.026	-0.002	43.879	0.002	0.002	0.000	0.000	0.000	0.000
121	A	359	LYS	1	0.950	0.973	44.658	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	360	PRO	0	0.022	0.027	46.625	0.000	0.000	0.000	0.000	0.000	0.000
123	A	361	ASN	0	0.047	0.005	43.171	0.006	0.006	0.000	0.000	0.000	0.000
124	A	362	VAL	0	-0.002	-0.001	41.836	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	363	ALA	0	0.005	0.002	36.744	0.004	0.004	0.000	0.000	0.000	0.000
126	A	364	LEU	0	-0.024	0.008	36.484	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	365	VAL	0	0.011	-0.001	31.844	0.008	0.008	0.000	0.000	0.000	0.000
128	A	366	LEU	0	-0.024	-0.012	29.219	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	367	LYS	1	0.898	0.955	29.652	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	368	SER	0	-0.005	-0.002	28.158	0.000	0.000	0.000	0.000	0.000	0.000
131	A	369	GLN	0	0.115	0.042	25.291	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	370	PRO	0	-0.066	-0.015	25.657	0.005	0.005	0.000	0.000	0.000	0.000
133	A	371	PHE	0	0.002	0.011	23.967	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	372	PRO	0	0.035	0.041	18.840	0.002	0.002	0.000	0.000	0.000	0.000
135	A	373	VAL	0	-0.022	-0.028	21.157	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	374	VAL	0	0.006	0.000	22.047	0.002	0.002	0.000	0.000	0.000	0.000
137	A	375	ILE	0	-0.048	-0.015	24.707	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	376	SER	0	0.015	0.003	28.295	0.003	0.003	0.000	0.000	0.000	0.000
139	A	377	LYS	1	0.907	0.935	31.070	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	378	GLY	0	-0.022	-0.004	34.466	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	379	LYS	1	0.918	0.974	29.245	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	380	GLN	0	-0.007	-0.012	34.586	0.001	0.001	0.000	0.000	0.000	0.000
143	A	381	LEU	0	-0.080	-0.032	30.409	0.000	0.000	0.000	0.000	0.000	0.000
144	A	382	GLY	0	0.033	0.005	32.806	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	383	GLU	-1	-0.793	-0.919	34.193	0.054	0.054	0.000	0.000	0.000	0.000
146	A	384	ASN	0	-0.013	-0.012	33.587	0.001	0.001	0.000	0.000	0.000	0.000
147	A	385	GLN	0	-0.020	-0.004	28.159	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	386	LEU	0	-0.009	0.006	29.500	0.010	0.010	0.000	0.000	0.000	0.000
149	A	387	VAL	0	-0.043	-0.004	31.879	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	388	VAL	0	0.021	0.022	32.993	0.006	0.006	0.000	0.000	0.000	0.000
151	A	389	LEU	0	-0.004	-0.005	34.664	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	390	VAL	0	-0.024	-0.012	36.753	0.005	0.005	0.000	0.000	0.000	0.000
153	A	391	LEU	0	0.019	0.023	34.601	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	392	THR	0	-0.034	-0.042	39.234	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	393	GLY	0	0.047	0.044	42.213	0.001	0.001	0.000	0.000	0.000	0.000
156	A	394	ALA	0	-0.017	-0.012	44.595	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	395	ARG	1	0.857	0.928	46.647	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	396	SER	0	0.011	-0.004	48.107	0.002	0.002	0.000	0.000	0.000	0.000
159	A	397	ASN	0	-0.037	-0.016	49.802	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	398	PHE	0	-0.025	-0.014	45.850	0.000	0.000	0.000	0.000	0.000	0.000
161	A	399	HIS	0	0.025	0.028	51.156	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	400	ILE	0	0.040	0.010	44.995	0.002	0.002	0.000	0.000	0.000	0.000
163	A	401	ASN	0	-0.038	-0.016	49.010	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	402	GLY	0	0.025	0.014	48.796	0.002	0.002	0.000	0.000	0.000	0.000
165	A	403	PRO	0	-0.030	-0.013	44.847	0.000	0.000	0.000	0.000	0.000	0.000
166	A	404	VAL	0	0.026	0.015	39.322	0.002	0.002	0.000	0.000	0.000	0.000
167	A	405	LYS	1	0.836	0.898	41.130	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	406	ALA	0	0.008	0.016	36.336	0.004	0.004	0.000	0.000	0.000	0.000
169	A	407	THR	0	-0.015	-0.020	36.697	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	408	MET	0	-0.022	0.000	32.394	0.005	0.005	0.000	0.000	0.000	0.000
171	A	409	ILE	0	0.005	-0.007	33.101	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	410	CYM	-1	-0.827	-0.847	30.578	0.151	0.151	0.000	0.000	0.000	0.000
173	A	411	ASP	-1	-0.817	-0.900	28.538	0.165	0.165	0.000	0.000	0.000	0.000
174	A	412	SER	0	-0.014	-0.049	29.649	0.001	0.001	0.000	0.000	0.000	0.000
175	A	413	HIS	0	-0.032	-0.012	31.919	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	414	PRO	0	0.035	0.001	35.768	0.001	0.001	0.000	0.000	0.000	0.000
177	A	415	THR	0	-0.051	-0.060	36.968	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	416	ASN	0	-0.021	-0.005	31.500	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	417	LYN	0	0.016	0.013	32.599	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	418	ASN	0	-0.001	-0.016	33.519	0.002	0.002	0.000	0.000	0.000	0.000
181	A	419	ASN	0	-0.055	-0.024	36.219	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	420	PRO	0	0.025	0.022	39.814	0.001	0.001	0.000	0.000	0.000	0.000
183	A	421	THR	0	0.000	-0.009	42.078	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	422	THR	0	0.051	0.019	41.183	0.004	0.004	0.000	0.000	0.000	0.000
185	A	423	PRO	0	0.004	0.011	36.178	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	424	LEU	0	-0.042	-0.026	34.837	0.002	0.002	0.000	0.000	0.000	0.000
187	A	425	GLU	-1	-0.742	-0.864	38.741	0.044	0.044	0.000	0.000	0.000	0.000
188	A	426	MET	0	0.004	-0.011	39.609	0.002	0.002	0.000	0.000	0.000	0.000
189	A	427	ASP	-1	-0.812	-0.884	39.302	0.063	0.063	0.000	0.000	0.000	0.000
190	A	428	SER	0	-0.023	-0.017	40.338	0.003	0.003	0.000	0.000	0.000	0.000
191	A	429	GLN	0	-0.024	-0.010	40.117	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	430	PRO	0	0.007	0.008	43.203	0.001	0.001	0.000	0.000	0.000	0.000
193	A	431	ILE	0	-0.001	-0.001	42.598	0.002	0.002	0.000	0.000	0.000	0.000
194	A	432	TYR	0	-0.040	-0.030	41.239	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	433	PRO	0	0.016	-0.012	43.718	0.001	0.001	0.000	0.000	0.000	0.000
196	A	434	ALA	0	-0.005	-0.003	44.850	0.001	0.001	0.000	0.000	0.000	0.000
197	A	435	THR	0	-0.011	0.000	39.603	0.001	0.001	0.000	0.000	0.000	0.000
198	A	436	LEU	0	0.055	0.038	40.081	0.003	0.003	0.000	0.000	0.000	0.000
199	A	437	THR	0	0.001	-0.004	37.011	0.004	0.004	0.000	0.000	0.000	0.000
200	A	438	ALA	0	0.001	0.004	38.244	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	439	HIS	1	0.863	0.939	36.852	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	440	PHE	0	0.046	0.004	35.162	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	441	PRO	0	0.022	0.036	35.170	0.005	0.005	0.000	0.000	0.000	0.000
204	A	442	LEU	0	0.005	-0.001	33.713	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	443	LYS	1	0.859	0.912	35.677	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	444	PHE	0	0.017	0.007	31.559	0.001	0.001	0.000	0.000	0.000	0.000
207	A	445	LEU	0	0.027	0.022	35.945	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	446	ALA	0	-0.051	-0.025	37.021	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	447	GLY	0	0.014	0.004	33.281	0.003	0.003	0.000	0.000	0.000	0.000
210	A	448	THR	0	0.058	0.014	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	449	ARG	1	0.820	0.926	31.897	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	450	LYS	1	0.863	0.931	27.289	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	451	CYM	-1	-0.783	-0.847	26.840	0.151	0.151	0.000	0.000	0.000	0.000
214	A	452	SER	0	-0.038	-0.037	24.486	0.004	0.004	0.000	0.000	0.000	0.000
215	A	453	VAL	0	0.021	0.016	26.757	0.002	0.002	0.000	0.000	0.000	0.000
216	A	454	ASN	0	0.001	-0.008	25.848	0.015	0.015	0.000	0.000	0.000	0.000
217	A	455	LEU	0	-0.034	-0.014	29.180	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	456	LYS	1	0.846	0.907	31.527	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	457	PHE	0	0.011	-0.008	32.235	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	458	GLY	0	0.037	0.022	36.923	0.003	0.003	0.000	0.000	0.000	0.000
221	A	459	VAL	0	-0.002	0.016	40.287	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	460	ASN	0	0.017	0.016	43.714	0.003	0.003	0.000	0.000	0.000	0.000
223	A	461	ILE	0	0.036	0.021	44.397	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	462	ARG	1	0.821	0.901	48.189	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	463	ASP	-1	-0.780	-0.904	50.891	0.047	0.047	0.000	0.000	0.000	0.000
226	A	464	LEU	0	0.018	0.003	52.668	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	465	ASP	-1	-0.921	-0.955	55.932	0.037	0.037	0.000	0.000	0.000	0.000
228	A	466	ASN	0	-0.048	-0.035	56.224	0.000	0.000	0.000	0.000	0.000	0.000
229	A	467	VAL	0	0.023	0.022	52.067	0.001	0.001	0.000	0.000	0.000	0.000
230	A	468	THR	0	-0.035	-0.010	50.693	0.001	0.001	0.000	0.000	0.000	0.000
231	A	469	THR	0	-0.063	-0.044	45.877	0.001	0.001	0.000	0.000	0.000	0.000
232	A	470	THR	0	-0.002	0.001	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	471	VAL	0	-0.018	-0.002	40.411	0.002	0.002	0.000	0.000	0.000	0.000
234	A	472	GLU	-1	-0.843	-0.922	37.399	0.093	0.093	0.000	0.000	0.000	0.000
235	A	473	SER	0	-0.038	-0.029	33.435	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	474	ASP	-1	-0.797	-0.882	30.196	0.130	0.130	0.000	0.000	0.000	0.000
237	A	475	ALA	0	-0.007	0.014	28.691	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	476	SER	0	-0.019	-0.013	27.379	0.001	0.001	0.000	0.000	0.000	0.000
239	A	477	ASN	0	-0.016	-0.021	22.372	0.015	0.015	0.000	0.000	0.000	0.000
240	A	478	PRO	0	0.038	0.036	21.740	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	479	PHE	0	-0.027	-0.044	23.450	0.004	0.004	0.000	0.000	0.000	0.000
242	A	480	VAL	0	0.000	0.021	24.498	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	481	VAL	0	0.004	0.008	27.013	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	482	ILE	0	-0.013	0.002	27.085	0.000	0.000	0.000	0.000	0.000	0.000
245	A	483	THR	0	0.000	-0.017	30.689	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	484	ASN	0	0.045	0.020	32.061	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	485	GLU	-1	-0.847	-0.922	28.333	0.057	0.057	0.000	0.000	0.000	0.000
248	A	486	CYS	0	-0.038	-0.021	27.624	0.005	0.005	0.000	0.000	0.000	0.000
249	A	487	GLN	0	-0.031	-0.036	28.366	0.009	0.009	0.000	0.000	0.000	0.000
250	A	488	TRP	0	0.022	0.012	18.428	0.011	0.011	0.000	0.000	0.000	0.000
251	A	489	GLU	-1	-0.746	-0.857	20.756	0.129	0.129	0.000	0.000	0.000	0.000
252	A	490	GLY	0	-0.038	-0.012	21.754	0.020	0.020	0.000	0.000	0.000	0.000
253	A	491	SER	0	0.065	0.016	23.563	0.013	0.013	0.000	0.000	0.000	0.000
254	A	492	ALA	0	0.002	-0.001	19.708	0.013	0.013	0.000	0.000	0.000	0.000
255	A	493	GLY	0	0.009	0.009	18.827	0.033	0.033	0.000	0.000	0.000	0.000
256	A	494	VAL	0	-0.003	-0.005	19.502	0.036	0.036	0.000	0.000	0.000	0.000
257	A	495	LEU	0	-0.016	0.017	20.088	0.016	0.016	0.000	0.000	0.000	0.000
258	A	496	LEU	0	-0.032	-0.012	13.329	0.027	0.027	0.000	0.000	0.000	0.000
259	A	497	LYS	1	0.797	0.903	16.717	-0.250	-0.250	0.000	0.000	0.000	0.000
260	A	498	LYS	1	0.836	0.894	18.367	-0.170	-0.170	0.000	0.000	0.000	0.000
261	A	499	ASP	-1	-0.773	-0.904	17.019	0.398	0.398	0.000	0.000	0.000	0.000
262	A	500	ALA	0	-0.040	-0.015	13.652	0.046	0.046	0.000	0.000	0.000	0.000
263	A	501	PHE	0	-0.057	-0.035	14.347	0.095	0.095	0.000	0.000	0.000	0.000
264	A	502	ASP	-1	-0.934	-0.946	17.699	0.272	0.272	0.000	0.000	0.000	0.000
265	A	503	GLY	0	0.021	0.018	21.037	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	504	GLN	0	-0.049	-0.016	18.864	0.019	0.019	0.000	0.000	0.000	0.000
267	A	505	LEU	0	0.009	-0.013	19.474	0.013	0.013	0.000	0.000	0.000	0.000
268	A	506	GLU	-1	-0.931	-0.972	15.022	0.440	0.440	0.000	0.000	0.000	0.000
269	A	507	ILE	0	-0.031	0.005	11.859	0.000	0.000	0.000	0.000	0.000	0.000
270	A	508	THR	0	-0.012	-0.035	9.699	0.071	0.071	0.000	0.000	0.000	0.000
271	A	509	TRP	0	0.032	-0.032	1.924	-13.845	-17.936	13.332	-3.995	-5.246	0.006
272	A	510	ALA	0	-0.011	0.011	6.740	0.444	0.444	0.000	0.000	0.000	0.000
273	A	511	GLN	0	0.090	0.053	7.503	-0.243	-0.243	0.000	0.000	0.000	0.000
274	A	512	PHE	0	-0.001	0.016	7.889	-0.233	-0.233	0.000	0.000	0.000	0.000
275	A	513	ILE	0	0.012	-0.007	2.823	-1.161	-0.524	0.243	-0.281	-0.600	-0.001
276	A	514	ASN	0	-0.025	-0.017	7.078	-0.422	-0.422	0.000	0.000	0.000	0.000
277	A	515	THR	0	0.007	-0.007	9.129	-0.297	-0.297	0.000	0.000	0.000	0.000
278	A	516	LEU	0	-0.027	0.002	8.068	-0.167	-0.167	0.000	0.000	0.000	0.000
279	A	517	GLN	0	0.016	0.003	7.595	-0.184	-0.184	0.000	0.000	0.000	0.000
280	A	518	ARG	1	0.854	0.929	10.319	-0.446	-0.446	0.000	0.000	0.000	0.000
281	A	519	HIS	0	-0.008	-0.017	13.682	-0.106	-0.106	0.000	0.000	0.000	0.000
282	A	520	PHE	0	0.011	-0.002	12.094	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	521	LEU	0	-0.003	0.021	13.449	-0.056	-0.056	0.000	0.000	0.000	0.000
284	A	522	ILE	0	0.040	0.033	15.870	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	523	ALA	0	-0.050	-0.020	16.932	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	524	THR	0	-0.017	-0.032	16.297	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	525	LYS	1	0.824	0.925	18.875	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	526	GLN	0	-0.013	-0.019	15.410	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	527	ASP	-1	-0.801	-0.903	19.563	0.044	0.044	0.000	0.000	0.000	0.000
290	A	528	PRO	0	-0.014	-0.025	16.852	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	529	VAL	0	0.000	0.007	16.047	0.012	0.012	0.000	0.000	0.000	0.000
292	A	530	ARG	1	0.916	0.957	17.056	0.003	0.003	0.000	0.000	0.000	0.000
293	A	531	PRO	0	-0.004	0.016	14.065	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	532	LYS	1	0.816	0.888	16.274	0.060	0.060	0.000	0.000	0.000	0.000
295	A	533	ARG	1	0.787	0.883	11.442	0.209	0.209	0.000	0.000	0.000	0.000
296	A	534	PRO	0	0.042	0.036	10.191	0.051	0.051	0.000	0.000	0.000	0.000
297	A	535	LEU	0	-0.058	-0.027	7.525	-0.069	-0.069	0.000	0.000	0.000	0.000
298	A	536	SER	0	0.036	-0.014	7.383	-0.088	-0.088	0.000	0.000	0.000	0.000
299	A	537	SER	0	0.057	0.012	3.340	-0.016	0.395	0.016	-0.100	-0.327	0.000
300	A	538	TYR	0	0.008	0.009	2.827	-2.940	-1.031	0.331	-1.039	-1.202	-0.013
301	A	539	ASP	-1	-0.778	-0.859	5.599	-0.318	-0.318	0.000	0.000	0.000	0.000
302	A	540	LEU	0	0.001	-0.001	2.698	-0.788	0.235	0.544	-0.442	-1.126	-0.001
303	A	541	LYS	1	0.994	0.990	2.476	-0.854	1.314	2.012	-1.238	-2.942	-0.005
304	A	542	TYR	0	-0.022	0.000	3.262	0.820	0.300	0.129	0.619	-0.228	0.000
305	A	543	ILE	0	-0.005	-0.014	5.656	0.110	0.110	0.000	0.000	0.000	0.000
306	A	544	GLN	0	-0.018	-0.015	2.384	-4.478	-2.994	2.890	-1.466	-2.907	-0.019
307	A	545	THR	0	-0.030	-0.040	5.393	-0.062	-0.019	-0.001	-0.001	-0.041	0.000
308	A	546	HIS	1	0.796	0.905	7.363	0.282	0.282	0.000	0.000	0.000	0.000
309	A	547	PHE	0	-0.018	0.002	9.489	0.012	0.012	0.000	0.000	0.000	0.000
310	A	548	PHE	0	0.026	0.022	7.986	0.124	0.124	0.000	0.000	0.000	0.000
311	A	549	GLY	0	0.014	0.019	9.785	-0.110	-0.110	0.000	0.000	0.000	0.000
312	A	550	ASN	0	-0.054	-0.047	3.998	-0.150	-0.027	-0.001	-0.016	-0.106	0.000
313	A	551	ARG	1	0.909	0.976	6.217	-0.455	-0.455	0.000	0.000	0.000	0.000
314	A	552	SER	0	0.035	0.016	5.974	0.364	0.364	0.000	0.000	0.000	0.000
315	A	553	ILE	0	0.012	0.010	7.285	0.248	0.248	0.000	0.000	0.000	0.000
316	A	554	ILE	0	-0.038	-0.016	7.124	-0.084	-0.084	0.000	0.000	0.000	0.000
317	A	555	HIS	0	0.089	0.033	11.201	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	556	GLN	0	0.022	0.001	14.950	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	557	GLN	0	0.025	0.013	17.588	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	558	ASP	-1	-0.866	-0.921	13.150	0.325	0.325	0.000	0.000	0.000	0.000
321	A	559	PHE	0	0.033	0.018	13.953	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	560	ASP	-1	-0.814	-0.908	15.155	0.248	0.248	0.000	0.000	0.000	0.000
323	A	561	LYS	1	0.847	0.914	15.782	-0.263	-0.263	0.000	0.000	0.000	0.000
324	A	562	PHE	0	0.021	0.015	10.142	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	563	TRP	0	-0.034	0.001	14.061	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	564	VAL	0	0.013	0.009	16.479	-0.030	-0.030	0.000	0.000	0.000	0.000
327	A	565	TRP	0	-0.046	-0.041	12.554	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	566	PHE	0	0.048	-0.003	10.510	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	567	GLY	0	0.026	0.023	14.829	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	568	LYS	1	0.838	0.892	17.937	-0.113	-0.113	0.000	0.000	0.000	0.000
331	A	569	SER	0	-0.011	-0.005	15.044	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	570	MET	0	-0.007	0.012	14.993	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	571	GLN	0	0.029	0.018	17.725	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	572	THR	0	-0.034	-0.041	20.443	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	573	LEU	0	-0.010	-0.002	15.894	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	574	ARG	1	0.793	0.908	20.415	-0.107	-0.107	0.000	0.000	0.000	0.000
337	A	575	TYR	0	-0.013	-0.007	22.313	0.005	0.005	0.000	0.000	0.000	0.000
338	A	576	GLN	0	0.011	0.019	24.652	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	577	ARG	1	0.888	0.929	25.838	0.004	0.004	0.000	0.000	0.000	0.000
340	A	578	HIS	0	0.070	0.032	26.584	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	579	ILE	0	-0.017	0.003	20.864	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	580	SER	0	0.011	0.010	20.203	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	581	THR	0	0.025	0.013	20.220	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	582	LEU	0	0.041	0.015	21.575	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	583	TRP	0	-0.028	-0.011	12.053	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	584	GLN	0	-0.017	-0.023	16.985	-0.034	-0.034	0.000	0.000	0.000	0.000
347	A	585	GLU	-1	-0.833	-0.893	18.498	-0.100	-0.100	0.000	0.000	0.000	0.000
348	A	586	GLY	0	-0.015	0.013	17.291	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	587	ILE	0	-0.025	-0.008	18.229	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	588	ILE	0	-0.031	-0.015	17.781	0.002	0.002	0.000	0.000	0.000	0.000
351	A	589	TYR	0	0.076	0.042	9.415	0.004	0.004	0.000	0.000	0.000	0.000
352	A	590	GLY	0	0.015	-0.001	13.944	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	591	TYR	0	-0.044	-0.013	9.956	0.026	0.026	0.000	0.000	0.000	0.000
354	A	592	MET	0	0.032	0.022	10.249	-0.079	-0.079	0.000	0.000	0.000	0.000
355	A	593	GLY	0	0.005	0.003	12.327	0.059	0.059	0.000	0.000	0.000	0.000
356	A	594	ARG	1	0.918	0.950	14.177	0.087	0.087	0.000	0.000	0.000	0.000
357	A	595	GLN	0	0.001	0.006	15.228	0.024	0.024	0.000	0.000	0.000	0.000
358	A	596	GLU	-1	-0.765	-0.887	11.347	-0.316	-0.316	0.000	0.000	0.000	0.000
359	A	597	VAL	0	-0.007	-0.014	14.737	0.000	0.000	0.000	0.000	0.000	0.000
360	A	598	ASN	0	-0.027	-0.017	17.274	0.019	0.019	0.000	0.000	0.000	0.000
361	A	599	ASP	-1	-0.859	-0.931	16.953	-0.234	-0.234	0.000	0.000	0.000	0.000
362	A	600	ALA	0	-0.060	-0.029	16.454	0.004	0.004	0.000	0.000	0.000	0.000
363	A	601	LEU	0	-0.043	-0.021	18.449	0.012	0.012	0.000	0.000	0.000	0.000
364	A	602	GLN	0	-0.001	-0.003	21.676	0.020	0.020	0.000	0.000	0.000	0.000
365	A	603	ASN	0	-0.048	-0.023	23.617	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	604	GLN	0	0.010	0.029	23.726	0.003	0.003	0.000	0.000	0.000	0.000
367	A	605	ASP	-1	-0.803	-0.893	26.967	-0.106	-0.106	0.000	0.000	0.000	0.000
368	A	606	PRO	0	0.019	0.001	29.233	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	607	GLY	0	0.007	0.018	30.330	0.002	0.002	0.000	0.000	0.000	0.000
370	A	608	THR	0	-0.002	-0.008	24.327	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	609	PHE	0	-0.060	-0.044	24.392	0.002	0.002	0.000	0.000	0.000	0.000
372	A	610	ILE	0	0.028	0.025	16.726	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	611	ILE	0	0.011	0.009	19.719	0.015	0.015	0.000	0.000	0.000	0.000
374	A	612	ARG	1	0.802	0.900	15.608	0.114	0.114	0.000	0.000	0.000	0.000
375	A	613	PHE	0	0.041	0.012	14.540	0.021	0.021	0.000	0.000	0.000	0.000
376	A	614	SER	0	-0.051	-0.040	17.307	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	615	GLU	-1	-0.762	-0.876	14.902	-0.121	-0.121	0.000	0.000	0.000	0.000
378	A	616	ARG	1	0.935	0.972	17.465	0.060	0.060	0.000	0.000	0.000	0.000
379	A	617	ASN	0	0.008	0.024	20.682	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	618	PRO	0	0.053	0.046	19.209	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	619	GLY	0	0.058	0.029	19.313	0.007	0.007	0.000	0.000	0.000	0.000
382	A	620	GLN	0	-0.046	-0.021	20.809	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	621	PHE	0	0.028	0.003	18.362	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	622	GLY	0	-0.026	-0.017	20.775	0.009	0.009	0.000	0.000	0.000	0.000
385	A	623	ILE	0	0.003	0.004	21.190	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	624	ALA	0	-0.003	0.003	21.224	0.007	0.007	0.000	0.000	0.000	0.000
387	A	625	TYR	0	0.041	-0.003	23.243	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	626	ILE	0	0.018	0.031	25.620	0.000	0.000	0.000	0.000	0.000	0.000
389	A	627	GLY	0	-0.042	-0.024	28.557	0.005	0.005	0.000	0.000	0.000	0.000
390	A	628	VAL	0	0.043	0.017	32.077	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	629	GLU	-1	-0.788	-0.867	34.461	-0.059	-0.059	0.000	0.000	0.000	0.000
392	A	630	MET	0	0.036	0.022	35.623	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	631	PRO	0	0.000	-0.007	34.460	0.004	0.004	0.000	0.000	0.000	0.000
394	A	632	ALA	0	0.026	0.013	32.253	0.000	0.000	0.000	0.000	0.000	0.000
395	A	633	ARG	1	0.889	0.939	29.649	0.060	0.060	0.000	0.000	0.000	0.000
396	A	634	ILE	0	0.034	0.024	23.054	0.004	0.004	0.000	0.000	0.000	0.000
397	A	635	LYS	1	0.762	0.873	26.624	0.071	0.071	0.000	0.000	0.000	0.000
398	A	636	HIS	0	-0.020	-0.027	20.443	0.001	0.001	0.000	0.000	0.000	0.000
399	A	637	TYR	0	-0.076	-0.053	25.609	0.006	0.006	0.000	0.000	0.000	0.000
400	A	638	LEU	0	-0.046	-0.008	23.920	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	639	VAL	0	0.012	0.025	24.862	0.005	0.005	0.000	0.000	0.000	0.000
402	A	640	GLN	0	-0.026	-0.028	26.579	0.009	0.009	0.000	0.000	0.000	0.000
403	A	641	PRO	0	0.014	-0.007	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	642	ASN	0	0.029	0.003	30.877	0.003	0.003	0.000	0.000	0.000	0.000
405	A	643	ASP	-1	-0.756	-0.851	30.579	-0.029	-0.029	0.000	0.000	0.000	0.000
406	A	644	THR	0	-0.089	-0.061	29.797	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	645	ALA	0	0.033	0.040	32.259	0.004	0.004	0.000	0.000	0.000	0.000
408	A	646	ALA	0	-0.043	-0.025	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	647	ALA	0	0.058	0.029	33.847	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	648	LYS	1	0.944	0.978	34.979	0.002	0.002	0.000	0.000	0.000	0.000
411	A	649	LYS	1	0.840	0.925	34.095	0.023	0.023	0.000	0.000	0.000	0.000
412	A	650	THR	0	-0.072	-0.082	30.285	0.003	0.003	0.000	0.000	0.000	0.000
413	A	651	PHE	0	0.071	0.024	23.552	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	652	PRO	0	0.039	0.011	27.575	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	653	ASP	-1	-0.776	-0.844	29.323	-0.030	-0.030	0.000	0.000	0.000	0.000
416	A	654	PHE	0	0.015	0.020	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	655	LEU	0	-0.039	-0.012	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	656	SER	0	0.000	-0.023	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	657	GLU	-1	-0.770	-0.876	33.158	-0.030	-0.030	0.000	0.000	0.000	0.000
420	A	658	HIS	1	0.793	0.910	31.702	0.045	0.045	0.000	0.000	0.000	0.000
421	A	659	SER	0	0.071	0.027	33.320	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	660	GLN	0	-0.019	-0.008	32.014	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	661	PHE	0	-0.065	-0.025	28.543	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	662	VAL	0	0.017	0.016	29.729	0.005	0.005	0.000	0.000	0.000	0.000
425	A	663	ASN	0	-0.003	-0.018	27.882	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	664	LEU	0	-0.002	0.019	22.125	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	665	LEU	0	0.009	-0.002	19.962	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	666	GLN	0	-0.012	-0.013	19.726	0.000	0.000	0.000	0.000	0.000	0.000
429	A	667	TRP	0	0.012	0.011	10.988	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	668	THR	0	-0.004	-0.027	17.321	0.032	0.032	0.000	0.000	0.000	0.000
431	A	669	LYS	1	0.897	0.977	17.395	0.177	0.177	0.000	0.000	0.000	0.000
432	A	670	ASP	-1	-0.774	-0.860	18.393	-0.215	-0.215	0.000	0.000	0.000	0.000
433	A	671	THR	0	0.002	-0.021	20.301	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	672	ASN	0	0.004	0.003	18.643	0.027	0.027	0.000	0.000	0.000	0.000
435	A	673	GLY	0	-0.009	-0.001	17.120	-0.031	-0.031	0.000	0.000	0.000	0.000
436	A	674	ALA	0	0.014	-0.002	14.404	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	675	PRO	0	-0.009	0.006	12.481	0.044	0.044	0.000	0.000	0.000	0.000
438	A	676	ARG	1	0.859	0.914	14.098	0.174	0.174	0.000	0.000	0.000	0.000
439	A	677	PHE	0	0.008	-0.010	14.777	0.015	0.015	0.000	0.000	0.000	0.000
440	A	678	LEU	0	-0.013	-0.005	18.552	0.004	0.004	0.000	0.000	0.000	0.000
441	A	679	LYS	1	0.854	0.910	22.249	0.143	0.143	0.000	0.000	0.000	0.000
442	A	680	LEU	0	-0.010	0.017	24.649	0.008	0.008	0.000	0.000	0.000	0.000
443	A	681	HIS	0	0.012	-0.013	26.951	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	682	LYS	1	0.819	0.919	28.486	0.059	0.059	0.000	0.000	0.000	0.000
445	A	683	ASP	-1	-0.833	-0.926	29.294	-0.062	-0.062	0.000	0.000	0.000	0.000
446	A	684	THR	0	-0.037	-0.013	29.640	0.003	0.003	0.000	0.000	0.000	0.000
447	A	685	ALA	0	-0.002	0.006	25.337	0.000	0.000	0.000	0.000	0.000	0.000
448	A	686	LEU	0	-0.043	-0.029	26.826	0.002	0.002	0.000	0.000	0.000	0.000
449	A	687	GLY	0	0.057	0.035	28.821	0.007	0.007	0.000	0.000	0.000	0.000
450	A	688	SER	0	-0.056	-0.032	28.931	0.003	0.003	0.000	0.000	0.000	0.000
451	A	689	PHE	0	-0.061	-0.044	26.698	0.006	0.006	0.000	0.000	0.000	0.000
452	A	690	ALA	0	0.023	0.035	31.670	0.002	0.002	0.000	0.000	0.000	0.000
453	A	691	PRO	0	0.022	0.006	33.962	0.004	0.004	0.000	0.000	0.000	0.000
454	A	692	LYS	1	0.925	0.961	37.307	0.027	0.027	0.000	0.000	0.000	0.000
455	A	693	ARG	1	0.893	0.948	39.692	0.037	0.037	0.000	0.000	0.000	0.000
456	A	694	THR	0	-0.026	-0.020	43.111	0.000	0.000	0.000	0.000	0.000	0.000
457	A	695	ALA	0	0.008	0.008	46.248	0.001	0.001	0.000	0.000	0.000	0.000
458	A	696	PRO	0	-0.005	-0.010	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	697	VAL	0	-0.020	-0.012	44.623	0.001	0.001	0.000	0.000	0.000	0.000
460	A	698	PRO	0	-0.002	0.006	47.584	0.001	0.001	0.000	0.000	0.000	0.000
461	A	699	VAL	0	-0.003	-0.010	49.636	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	700	GLY	0	-0.014	-0.004	52.042	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	701	GLY	0	0.043	0.022	53.724	0.001	0.001	0.000	0.000	0.000	0.000
464	A	702	PTR	-2	-1.953	-1.966	51.938	-0.051	-0.051	0.000	0.000	0.000	0.000
465	A	703	GLU	-1	-0.832	-0.918	46.145	-0.033	-0.033	0.000	0.000	0.000	0.000
466	A	704	PRO	0	-0.045	-0.011	47.031	0.000	0.000	0.000	0.000	0.000	0.000
467	A	705	LEU	0	0.054	0.005	44.368	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	706	ASN	0	-0.086	-0.050	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	707	SER	0	0.013	0.031	41.123	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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