FMO DATABASE

FMODB ID: 4J33N

Calculation Name: 5D68-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D68

Chain ID: A

ChEMBL ID:

UniProt ID: O00522

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	443
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7937912.33177
FMO2-HF: Nuclear repulsion	7758303.7184
FMO2-HF: Total energy	-179608.61337
FMO2-MP2: Total energy	-180129.952704

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:288:ASP)

Summations of interaction energy for fragment #1(A:288:ASP)

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.
-81.615	-76.814	14.856	-8.668	-10.988	0.118

Interaction energy analysis for fragmet #1(A:288:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.967

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	290	PHE	0	0.033	0.009	1.817	-26.182	-24.582	12.667	-6.730	-7.537	0.068
4	A	291	PRO	0	-0.015	0.004	3.263	-16.739	-16.955	0.139	0.864	-0.788	0.008
5	A	292	LEU	0	0.010	-0.009	5.879	-6.946	-6.946	0.000	0.000	0.000	0.000
6	A	293	HIS	0	0.009	-0.003	5.699	-2.377	-2.377	0.000	0.000	0.000	0.000
7	A	294	ARG	1	0.905	0.957	6.731	-40.935	-40.935	0.000	0.000	0.000	0.000
8	A	295	SER	0	0.005	-0.006	9.666	-3.453	-3.453	0.000	0.000	0.000	0.000
9	A	296	ALA	0	-0.003	0.001	11.382	-2.473	-2.473	0.000	0.000	0.000	0.000
10	A	297	CYS	0	-0.069	-0.036	11.932	-1.909	-1.909	0.000	0.000	0.000	0.000
11	A	298	GLU	-1	-0.945	-0.969	13.209	21.787	21.787	0.000	0.000	0.000	0.000
12	A	299	GLY	0	-0.086	-0.036	15.653	-1.244	-1.244	0.000	0.000	0.000	0.000
13	A	300	ASP	-1	-0.851	-0.916	14.926	17.645	17.645	0.000	0.000	0.000	0.000
14	A	301	SER	0	0.025	-0.003	15.725	0.987	0.987	0.000	0.000	0.000	0.000
15	A	302	GLU	-1	-0.920	-0.964	17.131	15.443	15.443	0.000	0.000	0.000	0.000
16	A	303	LEU	0	-0.052	-0.008	11.529	0.639	0.639	0.000	0.000	0.000	0.000
17	A	304	LEU	0	0.048	0.018	12.537	1.359	1.359	0.000	0.000	0.000	0.000
18	A	305	SER	0	0.004	-0.015	13.414	0.903	0.903	0.000	0.000	0.000	0.000
19	A	306	ARG	1	0.932	0.965	13.188	-22.294	-22.294	0.000	0.000	0.000	0.000
20	A	307	LEU	0	0.036	0.024	8.524	0.147	0.147	0.000	0.000	0.000	0.000
21	A	308	LEU	0	-0.008	-0.001	11.054	1.300	1.300	0.000	0.000	0.000	0.000
22	A	309	SER	0	-0.054	-0.027	13.169	-0.506	-0.506	0.000	0.000	0.000	0.000
23	A	310	GLU	-1	-0.994	-0.988	11.491	25.109	25.109	0.000	0.000	0.000	0.000
24	A	311	ARG	1	0.911	0.948	11.056	-19.423	-19.423	0.000	0.000	0.000	0.000
25	A	312	PHE	0	0.033	0.031	4.597	1.387	1.532	-0.001	-0.012	-0.131	0.000
26	A	313	SER	0	-0.025	-0.005	7.657	-3.814	-3.814	0.000	0.000	0.000	0.000
27	A	314	VAL	0	0.056	0.011	8.870	2.566	2.566	0.000	0.000	0.000	0.000
28	A	315	ASN	0	-0.017	-0.030	11.088	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	316	GLN	0	-0.027	0.005	2.210	-18.533	-15.261	2.051	-2.790	-2.532	0.042
30	A	317	LEU	0	-0.031	-0.008	8.090	-0.745	-0.745	0.000	0.000	0.000	0.000
31	A	318	ASP	-1	-0.732	-0.820	6.128	36.998	36.998	0.000	0.000	0.000	0.000
32	A	319	SER	0	-0.030	-0.024	6.644	-2.448	-2.448	0.000	0.000	0.000	0.000
33	A	320	ASP	-1	-0.916	-0.938	8.058	21.939	21.939	0.000	0.000	0.000	0.000
34	A	321	HIS	0	-0.108	-0.070	10.218	-1.596	-1.596	0.000	0.000	0.000	0.000
35	A	322	TRP	0	0.024	0.007	10.890	-2.583	-2.583	0.000	0.000	0.000	0.000
36	A	323	ALA	0	0.032	0.007	9.890	3.420	3.420	0.000	0.000	0.000	0.000
37	A	324	PRO	0	0.011	-0.001	8.779	-2.278	-2.278	0.000	0.000	0.000	0.000
38	A	325	ILE	0	0.011	-0.003	11.291	-1.675	-1.675	0.000	0.000	0.000	0.000
39	A	326	HIS	0	-0.021	-0.003	14.084	-0.430	-0.430	0.000	0.000	0.000	0.000
40	A	327	TYR	0	0.005	-0.051	9.742	-2.791	-2.791	0.000	0.000	0.000	0.000
41	A	328	ALA	0	-0.017	-0.005	14.594	-1.276	-1.276	0.000	0.000	0.000	0.000
42	A	329	CYS	0	-0.029	-0.010	16.643	-1.355	-1.355	0.000	0.000	0.000	0.000
43	A	330	TRP	0	-0.028	0.005	17.930	-0.933	-0.933	0.000	0.000	0.000	0.000
44	A	331	TYR	0	-0.029	-0.026	15.990	-1.160	-1.160	0.000	0.000	0.000	0.000
45	A	332	GLY	0	-0.010	0.008	19.862	-0.305	-0.305	0.000	0.000	0.000	0.000
46	A	333	LYS	1	0.914	0.967	17.665	-16.126	-16.126	0.000	0.000	0.000	0.000
47	A	334	VAL	0	0.051	0.015	20.113	0.592	0.592	0.000	0.000	0.000	0.000
48	A	335	GLU	-1	-0.832	-0.909	21.145	13.437	13.437	0.000	0.000	0.000	0.000
49	A	336	ALA	0	0.005	0.006	16.133	0.382	0.382	0.000	0.000	0.000	0.000
50	A	337	THR	0	-0.046	-0.052	17.347	0.544	0.544	0.000	0.000	0.000	0.000
51	A	338	ARG	1	0.920	0.968	19.159	-12.415	-12.415	0.000	0.000	0.000	0.000
52	A	339	ILE	0	0.013	0.010	17.322	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	340	LEU	0	0.011	0.001	12.964	0.242	0.242	0.000	0.000	0.000	0.000
54	A	341	LEU	0	-0.032	-0.012	16.945	0.125	0.125	0.000	0.000	0.000	0.000
55	A	342	GLU	-1	-0.947	-0.966	20.139	12.794	12.794	0.000	0.000	0.000	0.000
56	A	343	LYS	1	0.830	0.920	17.183	-18.171	-18.171	0.000	0.000	0.000	0.000
57	A	344	GLY	0	-0.009	-0.011	16.245	0.314	0.314	0.000	0.000	0.000	0.000
58	A	345	LYS	1	0.931	0.982	16.894	-14.151	-14.151	0.000	0.000	0.000	0.000
59	A	346	CYS	0	0.015	0.021	16.321	0.371	0.371	0.000	0.000	0.000	0.000
60	A	347	ASN	0	0.015	0.021	17.629	-1.687	-1.687	0.000	0.000	0.000	0.000
61	A	348	PRO	0	0.048	0.027	19.162	0.729	0.729	0.000	0.000	0.000	0.000
62	A	349	ASN	0	-0.044	-0.038	21.660	-0.333	-0.333	0.000	0.000	0.000	0.000
63	A	350	LEU	0	-0.034	-0.013	13.916	-0.304	-0.304	0.000	0.000	0.000	0.000
64	A	351	LEU	0	-0.003	-0.008	18.409	0.079	0.079	0.000	0.000	0.000	0.000
65	A	352	ASN	0	-0.005	0.015	15.961	2.135	2.135	0.000	0.000	0.000	0.000
66	A	353	GLY	0	0.080	0.039	15.499	-0.398	-0.398	0.000	0.000	0.000	0.000
67	A	354	GLN	0	-0.069	-0.041	15.650	-1.196	-1.196	0.000	0.000	0.000	0.000
68	A	355	LEU	0	-0.035	-0.023	19.141	-0.962	-0.962	0.000	0.000	0.000	0.000
69	A	356	SER	0	0.007	0.012	20.043	-0.863	-0.863	0.000	0.000	0.000	0.000
70	A	357	SER	0	0.027	0.012	19.876	0.881	0.881	0.000	0.000	0.000	0.000
71	A	358	PRO	0	0.077	0.018	18.441	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	359	LEU	0	0.042	0.021	20.686	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	360	HIS	0	-0.016	-0.023	23.409	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	361	PHE	0	-0.006	0.005	17.218	-0.531	-0.531	0.000	0.000	0.000	0.000
75	A	362	ALA	0	0.011	0.012	22.445	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	363	ALA	0	-0.011	-0.013	24.151	-0.389	-0.389	0.000	0.000	0.000	0.000
77	A	364	GLY	0	0.007	0.001	26.106	-0.406	-0.406	0.000	0.000	0.000	0.000
78	A	365	GLY	0	-0.007	-0.001	25.137	-0.248	-0.248	0.000	0.000	0.000	0.000
79	A	366	GLY	0	0.050	0.021	26.093	-0.220	-0.220	0.000	0.000	0.000	0.000
80	A	367	HIS	0	-0.006	-0.001	23.342	-0.572	-0.572	0.000	0.000	0.000	0.000
81	A	368	ALA	0	0.017	-0.001	27.147	0.211	0.211	0.000	0.000	0.000	0.000
82	A	369	GLU	-1	-0.873	-0.943	27.612	11.294	11.294	0.000	0.000	0.000	0.000
83	A	370	ILE	0	0.018	0.004	21.646	0.069	0.069	0.000	0.000	0.000	0.000
84	A	371	VAL	0	-0.026	-0.015	25.539	0.183	0.183	0.000	0.000	0.000	0.000
85	A	372	GLN	0	-0.016	-0.007	27.831	-0.276	-0.276	0.000	0.000	0.000	0.000
86	A	373	ILE	0	-0.017	-0.009	24.199	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	374	LEU	0	0.021	0.012	22.072	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	375	LEU	0	-0.023	0.035	26.065	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	376	ASN	0	-0.048	-0.028	29.254	-0.504	-0.504	0.000	0.000	0.000	0.000
90	A	377	HIS	0	0.032	0.036	23.459	-0.462	-0.462	0.000	0.000	0.000	0.000
91	A	378	PRO	0	0.035	0.015	27.660	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	379	GLU	-1	-0.840	-0.905	24.323	13.416	13.416	0.000	0.000	0.000	0.000
93	A	380	THR	0	-0.018	-0.053	26.156	0.376	0.376	0.000	0.000	0.000	0.000
94	A	381	ASP	-1	-0.847	-0.929	26.643	10.728	10.728	0.000	0.000	0.000	0.000
95	A	382	ARG	1	0.960	0.977	28.309	-9.146	-9.146	0.000	0.000	0.000	0.000
96	A	383	HIS	0	-0.077	-0.008	30.860	-0.341	-0.341	0.000	0.000	0.000	0.000
97	A	384	ILE	0	-0.010	0.013	23.941	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	385	THR	0	0.000	-0.016	27.854	-0.326	-0.326	0.000	0.000	0.000	0.000
99	A	386	ASP	-1	-0.823	-0.901	25.048	12.127	12.127	0.000	0.000	0.000	0.000
100	A	387	GLN	0	-0.027	-0.022	22.738	-0.788	-0.788	0.000	0.000	0.000	0.000
101	A	388	GLN	0	-0.044	-0.026	25.901	-0.654	-0.654	0.000	0.000	0.000	0.000
102	A	389	GLY	0	-0.009	0.002	29.147	-0.398	-0.398	0.000	0.000	0.000	0.000
103	A	390	ARG	1	0.879	0.956	29.137	-10.765	-10.765	0.000	0.000	0.000	0.000
104	A	391	SER	0	0.015	-0.008	29.446	0.375	0.375	0.000	0.000	0.000	0.000
105	A	392	PRO	0	0.030	-0.011	27.456	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	393	LEU	0	0.025	0.015	29.173	0.024	0.024	0.000	0.000	0.000	0.000
107	A	394	ASN	0	0.004	0.025	31.908	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	395	ILE	0	0.046	0.036	26.680	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	396	CYS	0	-0.071	-0.009	30.051	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	397	GLU	-1	-0.904	-0.979	31.031	8.506	8.506	0.000	0.000	0.000	0.000
111	A	398	GLU	-1	-0.971	-0.973	31.981	9.638	9.638	0.000	0.000	0.000	0.000
112	A	399	ASN	0	0.002	-0.010	27.532	-0.393	-0.393	0.000	0.000	0.000	0.000
113	A	400	LYS	1	0.853	0.936	31.451	-8.770	-8.770	0.000	0.000	0.000	0.000
114	A	401	GLN	0	0.027	0.021	25.822	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	402	ASN	0	-0.054	-0.038	27.000	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	403	ASN	0	0.001	0.015	30.611	-0.593	-0.593	0.000	0.000	0.000	0.000
117	A	404	TRP	0	0.060	0.018	31.985	0.001	0.001	0.000	0.000	0.000	0.000
118	A	405	GLU	-1	-0.937	-0.966	32.858	8.175	8.175	0.000	0.000	0.000	0.000
119	A	406	GLU	-1	-0.905	-0.953	34.003	8.794	8.794	0.000	0.000	0.000	0.000
120	A	407	ALA	0	-0.014	-0.018	30.744	0.012	0.012	0.000	0.000	0.000	0.000
121	A	408	ALA	0	0.015	-0.004	32.563	0.036	0.036	0.000	0.000	0.000	0.000
122	A	409	LYS	1	0.898	0.955	35.032	-8.540	-8.540	0.000	0.000	0.000	0.000
123	A	410	LEU	0	0.005	0.008	32.171	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	411	LEU	0	-0.014	-0.013	30.230	0.019	0.019	0.000	0.000	0.000	0.000
125	A	412	LYS	1	0.921	0.971	34.241	-8.287	-8.287	0.000	0.000	0.000	0.000
126	A	413	GLU	-1	-0.939	-0.961	37.928	8.051	8.051	0.000	0.000	0.000	0.000
127	A	414	ALA	0	-0.009	-0.009	34.478	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	415	ILE	0	-0.061	-0.035	36.486	0.087	0.087	0.000	0.000	0.000	0.000
129	A	416	ASN	0	-0.006	-0.007	38.589	-0.198	-0.198	0.000	0.000	0.000	0.000
130	A	417	LYS	1	0.879	0.962	33.266	-9.745	-9.745	0.000	0.000	0.000	0.000
131	A	418	PRO	0	0.011	0.013	38.801	0.027	0.027	0.000	0.000	0.000	0.000
132	A	419	TYR	0	-0.090	-0.074	34.829	0.123	0.123	0.000	0.000	0.000	0.000
133	A	420	GLU	-1	-0.868	-0.921	32.090	9.419	9.419	0.000	0.000	0.000	0.000
134	A	421	LYS	1	0.913	0.947	34.956	-8.048	-8.048	0.000	0.000	0.000	0.000
135	A	422	VAL	0	0.038	0.034	32.713	0.173	0.173	0.000	0.000	0.000	0.000
136	A	423	ARG	1	0.893	0.949	35.085	-8.575	-8.575	0.000	0.000	0.000	0.000
137	A	424	ILE	0	0.007	0.006	35.775	0.207	0.207	0.000	0.000	0.000	0.000
138	A	425	TYR	0	0.028	0.003	36.970	-0.349	-0.349	0.000	0.000	0.000	0.000
139	A	426	ARG	1	0.876	0.941	40.426	-6.803	-6.803	0.000	0.000	0.000	0.000
140	A	427	MET	0	0.010	0.005	41.322	0.135	0.135	0.000	0.000	0.000	0.000
141	A	428	ASP	-1	-0.816	-0.875	44.396	6.826	6.826	0.000	0.000	0.000	0.000
142	A	429	GLY	0	-0.025	-0.006	43.787	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	430	SER	0	-0.092	-0.055	44.099	0.103	0.103	0.000	0.000	0.000	0.000
144	A	431	TYR	0	0.015	-0.020	40.794	0.186	0.186	0.000	0.000	0.000	0.000
145	A	432	ARG	1	0.953	0.977	41.670	-7.185	-7.185	0.000	0.000	0.000	0.000
146	A	433	SER	0	-0.030	-0.012	39.672	0.247	0.247	0.000	0.000	0.000	0.000
147	A	434	VAL	0	-0.026	0.001	37.555	-0.216	-0.216	0.000	0.000	0.000	0.000
148	A	435	GLU	-1	-0.947	-0.980	37.196	8.176	8.176	0.000	0.000	0.000	0.000
149	A	436	LEU	0	-0.026	-0.015	31.258	0.005	0.005	0.000	0.000	0.000	0.000
150	A	437	LYS	1	0.968	0.992	33.773	-8.799	-8.799	0.000	0.000	0.000	0.000
151	A	438	HIS	0	-0.023	-0.022	29.528	-0.305	-0.305	0.000	0.000	0.000	0.000
152	A	439	GLY	0	0.132	0.081	28.770	0.456	0.456	0.000	0.000	0.000	0.000
153	A	440	ASN	0	-0.060	-0.024	22.967	-0.431	-0.431	0.000	0.000	0.000	0.000
154	A	441	ASN	0	-0.003	-0.021	24.407	0.665	0.665	0.000	0.000	0.000	0.000
155	A	442	THR	0	-0.076	-0.057	27.060	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	443	THR	0	0.005	-0.013	29.644	0.056	0.056	0.000	0.000	0.000	0.000
157	A	444	VAL	0	0.008	-0.001	31.422	-0.251	-0.251	0.000	0.000	0.000	0.000
158	A	445	GLN	0	-0.005	-0.002	33.786	-0.277	-0.277	0.000	0.000	0.000	0.000
159	A	446	GLN	0	0.060	0.033	32.838	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	447	ILE	0	0.019	0.011	32.788	-0.180	-0.180	0.000	0.000	0.000	0.000
161	A	448	MET	0	-0.065	-0.044	36.711	-0.200	-0.200	0.000	0.000	0.000	0.000
162	A	449	GLU	-1	-0.913	-0.946	39.434	8.010	8.010	0.000	0.000	0.000	0.000
163	A	450	GLY	0	-0.007	0.004	39.824	-0.164	-0.164	0.000	0.000	0.000	0.000
164	A	451	MET	0	-0.078	-0.035	40.465	-0.118	-0.118	0.000	0.000	0.000	0.000
165	A	452	ARG	1	0.894	0.957	42.873	-7.267	-7.267	0.000	0.000	0.000	0.000
166	A	453	LEU	0	-0.019	-0.021	44.033	-0.160	-0.160	0.000	0.000	0.000	0.000
167	A	454	SER	0	0.068	0.036	47.197	0.083	0.083	0.000	0.000	0.000	0.000
168	A	455	GLN	0	0.056	0.006	47.628	0.041	0.041	0.000	0.000	0.000	0.000
169	A	456	GLU	-1	-0.904	-0.956	48.481	6.040	6.040	0.000	0.000	0.000	0.000
170	A	457	THR	0	-0.020	-0.005	48.250	0.036	0.036	0.000	0.000	0.000	0.000
171	A	458	GLN	0	-0.022	-0.011	43.521	0.121	0.121	0.000	0.000	0.000	0.000
172	A	459	GLN	0	-0.033	-0.008	44.320	0.213	0.213	0.000	0.000	0.000	0.000
173	A	460	TYR	0	0.015	0.006	45.363	0.037	0.037	0.000	0.000	0.000	0.000
174	A	461	PHE	0	-0.042	-0.019	42.597	0.071	0.071	0.000	0.000	0.000	0.000
175	A	462	THR	0	0.016	0.006	36.734	0.106	0.106	0.000	0.000	0.000	0.000
176	A	463	ILE	0	0.021	0.005	33.868	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	464	TRP	0	-0.053	-0.027	34.414	0.264	0.264	0.000	0.000	0.000	0.000
178	A	465	ILE	0	-0.006	0.010	27.925	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	466	CYS	0	-0.094	-0.048	32.181	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	467	SER	0	0.013	-0.007	30.833	0.046	0.046	0.000	0.000	0.000	0.000
181	A	468	GLU	-1	-0.970	-0.981	32.901	8.510	8.510	0.000	0.000	0.000	0.000
182	A	469	ASN	0	-0.136	-0.084	33.468	-0.490	-0.490	0.000	0.000	0.000	0.000
183	A	470	LEU	0	0.017	0.015	28.499	0.099	0.099	0.000	0.000	0.000	0.000
184	A	471	SER	0	-0.032	-0.018	32.619	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	472	LEU	0	0.021	0.015	28.279	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	473	GLN	0	0.015	0.024	32.517	-0.181	-0.181	0.000	0.000	0.000	0.000
187	A	474	LEU	0	-0.031	-0.004	29.177	0.223	0.223	0.000	0.000	0.000	0.000
188	A	475	LYS	1	0.926	0.946	29.812	-10.848	-10.848	0.000	0.000	0.000	0.000
189	A	476	PRO	0	0.056	0.011	32.235	0.222	0.222	0.000	0.000	0.000	0.000
190	A	477	TYR	0	0.061	0.019	27.525	-0.156	-0.156	0.000	0.000	0.000	0.000
191	A	478	HIS	0	-0.002	0.014	26.973	0.170	0.170	0.000	0.000	0.000	0.000
192	A	479	LYS	1	0.960	0.983	23.836	-13.329	-13.329	0.000	0.000	0.000	0.000
193	A	480	PRO	0	0.004	0.007	26.562	0.447	0.447	0.000	0.000	0.000	0.000
194	A	481	LEU	0	0.034	0.005	27.132	0.111	0.111	0.000	0.000	0.000	0.000
195	A	482	GLN	0	0.000	0.001	21.150	0.830	0.830	0.000	0.000	0.000	0.000
196	A	483	HIS	0	0.001	0.009	22.800	0.424	0.424	0.000	0.000	0.000	0.000
197	A	484	VAL	0	-0.030	-0.031	24.875	0.036	0.036	0.000	0.000	0.000	0.000
198	A	485	ARG	1	0.794	0.882	19.263	-15.616	-15.616	0.000	0.000	0.000	0.000
199	A	486	ASP	-1	-0.873	-0.930	19.229	16.851	16.851	0.000	0.000	0.000	0.000
200	A	487	TRP	0	-0.008	-0.014	21.050	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	488	PRO	0	0.003	-0.015	20.539	-0.389	-0.389	0.000	0.000	0.000	0.000
202	A	489	GLU	-1	-0.851	-0.933	16.861	17.317	17.317	0.000	0.000	0.000	0.000
203	A	490	ILE	0	-0.015	0.004	20.051	-0.305	-0.305	0.000	0.000	0.000	0.000
204	A	491	LEU	0	-0.033	-0.022	23.161	-0.428	-0.428	0.000	0.000	0.000	0.000
205	A	492	ALA	0	0.003	0.020	20.490	-0.395	-0.395	0.000	0.000	0.000	0.000
206	A	493	GLU	-1	-0.963	-0.971	21.192	14.154	14.154	0.000	0.000	0.000	0.000
207	A	494	LEU	0	-0.009	-0.009	22.645	-0.642	-0.642	0.000	0.000	0.000	0.000
208	A	495	THR	0	-0.090	-0.059	26.141	-0.706	-0.706	0.000	0.000	0.000	0.000
209	A	496	ASN	0	-0.037	-0.034	26.224	0.767	0.767	0.000	0.000	0.000	0.000
210	A	497	LEU	0	0.000	0.008	27.884	-0.249	-0.249	0.000	0.000	0.000	0.000
211	A	498	ASP	-1	-0.826	-0.919	26.731	12.096	12.096	0.000	0.000	0.000	0.000
212	A	499	PRO	0	0.039	0.007	23.137	-0.358	-0.358	0.000	0.000	0.000	0.000
213	A	500	GLN	0	-0.043	-0.018	24.584	0.400	0.400	0.000	0.000	0.000	0.000
214	A	501	ARG	1	0.864	0.932	27.616	-10.350	-10.350	0.000	0.000	0.000	0.000
215	A	502	GLU	-1	-0.750	-0.828	28.933	9.545	9.545	0.000	0.000	0.000	0.000
216	A	503	THR	0	-0.020	-0.019	29.013	0.325	0.325	0.000	0.000	0.000	0.000
217	A	504	PRO	0	-0.034	0.009	27.499	-0.415	-0.415	0.000	0.000	0.000	0.000
218	A	505	GLN	0	0.004	-0.011	30.785	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	506	LEU	0	0.012	0.004	30.843	0.033	0.033	0.000	0.000	0.000	0.000
220	A	507	PHE	0	-0.008	-0.017	34.495	-0.300	-0.300	0.000	0.000	0.000	0.000
221	A	508	LEU	0	-0.006	0.001	37.682	0.141	0.141	0.000	0.000	0.000	0.000
222	A	509	ARG	1	0.902	0.938	38.019	-8.470	-8.470	0.000	0.000	0.000	0.000
223	A	510	ARG	1	0.873	0.941	41.432	-6.983	-6.983	0.000	0.000	0.000	0.000
224	A	511	ASP	-1	-0.768	-0.871	40.638	8.220	8.220	0.000	0.000	0.000	0.000
225	A	512	VAL	0	-0.004	-0.016	38.269	-0.189	-0.189	0.000	0.000	0.000	0.000
226	A	513	ARG	1	0.779	0.868	38.539	-8.199	-8.199	0.000	0.000	0.000	0.000
227	A	514	LEU	0	-0.025	0.013	42.412	-0.139	-0.139	0.000	0.000	0.000	0.000
228	A	515	PRO	0	0.056	0.026	45.683	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	516	LEU	0	0.019	0.005	48.586	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	517	GLU	-1	-0.917	-0.975	51.269	6.055	6.055	0.000	0.000	0.000	0.000
231	A	518	VAL	0	0.023	0.006	50.010	-0.099	-0.099	0.000	0.000	0.000	0.000
232	A	519	GLU	-1	-0.736	-0.838	49.733	6.447	6.447	0.000	0.000	0.000	0.000
233	A	520	LYS	1	0.895	0.945	52.269	-5.813	-5.813	0.000	0.000	0.000	0.000
234	A	521	GLN	0	-0.024	-0.009	55.338	-0.179	-0.179	0.000	0.000	0.000	0.000
235	A	522	ILE	0	-0.060	0.003	51.780	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	523	GLU	-1	-0.898	-0.967	55.329	5.330	5.330	0.000	0.000	0.000	0.000
237	A	524	ASP	-1	-0.814	-0.911	52.878	6.030	6.030	0.000	0.000	0.000	0.000
238	A	525	PRO	0	0.006	-0.006	54.537	0.105	0.105	0.000	0.000	0.000	0.000
239	A	526	LEU	0	-0.011	0.001	49.410	0.053	0.053	0.000	0.000	0.000	0.000
240	A	527	ALA	0	0.041	0.014	50.065	0.128	0.128	0.000	0.000	0.000	0.000
241	A	528	ILE	0	-0.030	-0.016	50.807	0.077	0.077	0.000	0.000	0.000	0.000
242	A	529	LEU	0	0.003	0.009	51.372	0.056	0.056	0.000	0.000	0.000	0.000
243	A	530	ILE	0	-0.069	-0.028	45.852	0.080	0.080	0.000	0.000	0.000	0.000
244	A	531	LEU	0	0.050	0.027	47.311	0.122	0.122	0.000	0.000	0.000	0.000
245	A	532	PHE	0	-0.010	0.004	49.277	0.002	0.002	0.000	0.000	0.000	0.000
246	A	533	ASP	-1	-0.829	-0.919	48.607	6.428	6.428	0.000	0.000	0.000	0.000
247	A	534	GLU	-1	-0.863	-0.931	43.671	7.522	7.522	0.000	0.000	0.000	0.000
248	A	535	ALA	0	-0.031	-0.012	47.002	0.065	0.065	0.000	0.000	0.000	0.000
249	A	536	ARG	1	0.950	0.969	49.572	-6.153	-6.153	0.000	0.000	0.000	0.000
250	A	537	TYR	0	0.029	0.015	41.510	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	538	ASN	0	-0.029	-0.032	44.485	0.157	0.157	0.000	0.000	0.000	0.000
252	A	539	LEU	0	-0.014	0.000	47.102	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	540	LEU	0	-0.007	-0.003	49.602	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	541	LYS	1	0.944	0.979	42.643	-7.412	-7.412	0.000	0.000	0.000	0.000
255	A	542	GLY	0	-0.034	-0.009	47.146	0.069	0.069	0.000	0.000	0.000	0.000
256	A	543	PHE	0	-0.003	0.004	41.567	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	544	TYR	0	-0.027	-0.001	47.131	0.031	0.031	0.000	0.000	0.000	0.000
258	A	545	THR	0	0.018	0.009	50.179	-0.100	-0.100	0.000	0.000	0.000	0.000
259	A	546	ALA	0	-0.001	-0.018	52.435	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	547	PRO	0	0.027	0.013	56.144	0.002	0.002	0.000	0.000	0.000	0.000
261	A	548	ASP	-1	-0.833	-0.940	59.641	5.379	5.379	0.000	0.000	0.000	0.000
262	A	549	ALA	0	-0.010	-0.001	61.235	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	550	LYS	1	0.879	0.960	57.698	-5.585	-5.585	0.000	0.000	0.000	0.000
264	A	551	LEU	0	-0.008	-0.021	55.135	0.038	0.038	0.000	0.000	0.000	0.000
265	A	552	ILE	0	-0.030	-0.007	58.867	0.017	0.017	0.000	0.000	0.000	0.000
266	A	553	THR	0	0.034	0.025	61.898	0.002	0.002	0.000	0.000	0.000	0.000
267	A	554	LEU	0	-0.052	-0.019	55.433	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	555	ALA	0	0.031	0.015	59.386	0.020	0.020	0.000	0.000	0.000	0.000
269	A	556	SER	0	-0.041	-0.030	60.282	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	557	LEU	0	0.044	0.010	60.481	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	558	LEU	0	-0.051	-0.011	55.427	0.029	0.029	0.000	0.000	0.000	0.000
272	A	559	LEU	0	-0.016	0.000	59.515	0.007	0.007	0.000	0.000	0.000	0.000
273	A	560	GLN	0	0.018	0.004	62.565	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	561	ILE	0	-0.050	-0.024	57.843	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	562	VAL	0	-0.066	-0.031	57.754	0.039	0.039	0.000	0.000	0.000	0.000
276	A	563	TYR	0	-0.054	-0.038	60.446	0.014	0.014	0.000	0.000	0.000	0.000
277	A	564	GLY	0	0.038	0.048	63.958	-0.077	-0.077	0.000	0.000	0.000	0.000
278	A	565	ASN	0	0.030	-0.005	66.101	0.045	0.045	0.000	0.000	0.000	0.000
279	A	566	TYR	0	0.012	0.015	69.525	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	567	GLU	-1	-0.894	-0.953	70.785	4.467	4.467	0.000	0.000	0.000	0.000
281	A	568	SER	0	-0.052	-0.049	72.940	0.043	0.043	0.000	0.000	0.000	0.000
282	A	569	LYS	1	0.948	0.965	75.229	-4.158	-4.158	0.000	0.000	0.000	0.000
283	A	570	LYS	1	0.935	0.990	67.442	-4.778	-4.778	0.000	0.000	0.000	0.000
284	A	571	HIS	0	0.016	0.006	66.884	0.034	0.034	0.000	0.000	0.000	0.000
285	A	572	LYS	1	0.943	1.001	70.063	-4.171	-4.171	0.000	0.000	0.000	0.000
286	A	573	GLN	0	0.009	-0.026	72.049	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	574	GLY	0	0.013	0.009	69.345	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	575	PHE	0	0.013	0.019	64.689	0.049	0.049	0.000	0.000	0.000	0.000
289	A	576	LEU	0	-0.008	0.006	63.292	0.068	0.068	0.000	0.000	0.000	0.000
290	A	577	ASN	0	0.046	0.019	62.967	0.003	0.003	0.000	0.000	0.000	0.000
291	A	578	GLU	-1	-0.849	-0.965	57.146	5.808	5.808	0.000	0.000	0.000	0.000
292	A	579	GLU	-1	-0.953	-0.967	57.652	5.631	5.631	0.000	0.000	0.000	0.000
293	A	580	ASN	0	0.017	0.004	57.503	0.112	0.112	0.000	0.000	0.000	0.000
294	A	581	LEU	0	0.039	0.015	59.123	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	582	LYS	1	0.927	0.972	51.389	-6.161	-6.161	0.000	0.000	0.000	0.000
296	A	583	SER	0	-0.049	-0.018	53.833	0.102	0.102	0.000	0.000	0.000	0.000
297	A	584	ILE	0	-0.014	-0.018	55.184	0.015	0.015	0.000	0.000	0.000	0.000
298	A	585	VAL	0	-0.005	0.001	56.205	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	586	PRO	0	0.002	-0.001	52.117	0.083	0.083	0.000	0.000	0.000	0.000
300	A	587	VAL	0	0.060	0.023	48.359	-0.104	-0.104	0.000	0.000	0.000	0.000
301	A	588	THR	0	-0.009	-0.008	49.292	-0.087	-0.087	0.000	0.000	0.000	0.000
302	A	589	LYS	1	0.889	0.939	51.950	-5.938	-5.938	0.000	0.000	0.000	0.000
303	A	590	LEU	0	0.015	0.024	54.407	-0.113	-0.113	0.000	0.000	0.000	0.000
304	A	591	LYS	1	0.940	0.983	53.956	-6.039	-6.039	0.000	0.000	0.000	0.000
305	A	592	SER	0	0.039	0.001	57.419	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	593	LYS	1	0.867	0.932	58.170	-5.496	-5.496	0.000	0.000	0.000	0.000
307	A	594	ALA	0	0.074	0.043	58.858	-0.088	-0.088	0.000	0.000	0.000	0.000
308	A	595	PRO	0	0.012	0.010	60.371	-0.090	-0.090	0.000	0.000	0.000	0.000
309	A	596	HIS	0	-0.011	0.013	63.553	-0.137	-0.137	0.000	0.000	0.000	0.000
310	A	597	TRP	0	-0.044	-0.046	58.290	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	598	THR	0	0.026	0.018	65.088	-0.053	-0.053	0.000	0.000	0.000	0.000
312	A	599	ASN	0	0.033	0.008	66.705	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	600	ARG	1	0.962	0.988	65.852	-4.930	-4.930	0.000	0.000	0.000	0.000
314	A	601	ILE	0	0.031	0.021	62.466	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	602	LEU	0	0.001	-0.006	66.330	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	603	HIS	0	-0.036	-0.009	69.152	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	604	GLU	-1	-0.844	-0.938	66.081	4.906	4.906	0.000	0.000	0.000	0.000
318	A	605	TYR	0	-0.029	-0.021	66.584	0.004	0.004	0.000	0.000	0.000	0.000
319	A	606	LYS	1	0.929	0.958	68.005	-4.339	-4.339	0.000	0.000	0.000	0.000
320	A	607	ASN	0	-0.013	-0.013	70.953	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	608	LEU	0	-0.019	-0.001	64.968	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	609	SER	0	-0.010	0.007	69.406	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	610	THR	0	-0.043	-0.008	71.394	-0.061	-0.061	0.000	0.000	0.000	0.000
324	A	611	SER	0	-0.011	-0.006	73.142	0.026	0.026	0.000	0.000	0.000	0.000
325	A	612	GLU	-1	-0.919	-0.967	74.583	4.213	4.213	0.000	0.000	0.000	0.000
326	A	613	GLY	0	-0.049	-0.010	73.607	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	614	VAL	0	-0.034	-0.010	68.428	0.046	0.046	0.000	0.000	0.000	0.000
328	A	615	SER	0	0.025	-0.002	65.042	0.047	0.047	0.000	0.000	0.000	0.000
329	A	616	LYS	1	0.940	0.967	66.997	-4.597	-4.597	0.000	0.000	0.000	0.000
330	A	617	GLU	-1	-0.887	-0.935	63.558	5.068	5.068	0.000	0.000	0.000	0.000
331	A	618	MET	0	0.032	0.019	57.964	0.007	0.007	0.000	0.000	0.000	0.000
332	A	619	HIS	0	0.062	0.030	58.191	0.097	0.097	0.000	0.000	0.000	0.000
333	A	620	HIS	0	0.006	-0.002	59.293	0.038	0.038	0.000	0.000	0.000	0.000
334	A	621	LEU	0	-0.001	-0.008	61.540	0.018	0.018	0.000	0.000	0.000	0.000
335	A	622	GLN	0	0.018	-0.003	55.972	0.066	0.066	0.000	0.000	0.000	0.000
336	A	623	ARG	1	0.942	0.977	56.842	-5.406	-5.406	0.000	0.000	0.000	0.000
337	A	624	MET	0	0.011	0.018	58.203	0.014	0.014	0.000	0.000	0.000	0.000
338	A	625	PHE	0	0.014	0.013	53.226	0.009	0.009	0.000	0.000	0.000	0.000
339	A	626	LEU	0	0.027	0.008	52.091	0.038	0.038	0.000	0.000	0.000	0.000
340	A	627	GLN	0	-0.004	0.002	55.414	0.040	0.040	0.000	0.000	0.000	0.000
341	A	628	ASN	0	-0.030	-0.017	58.116	-0.052	-0.052	0.000	0.000	0.000	0.000
342	A	629	CYS	0	-0.028	-0.015	52.564	0.054	0.054	0.000	0.000	0.000	0.000
343	A	630	TRP	0	0.005	0.013	52.574	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	631	GLU	-1	-0.902	-0.965	53.769	5.507	5.507	0.000	0.000	0.000	0.000
345	A	632	ILE	0	-0.074	-0.031	51.423	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	633	PRO	0	-0.019	-0.013	50.825	0.096	0.096	0.000	0.000	0.000	0.000
347	A	634	THR	0	-0.007	-0.010	46.457	0.032	0.032	0.000	0.000	0.000	0.000
348	A	635	TYR	0	-0.058	-0.055	46.789	0.166	0.166	0.000	0.000	0.000	0.000
349	A	636	GLY	0	0.025	0.011	45.400	0.026	0.026	0.000	0.000	0.000	0.000
350	A	637	ALA	0	-0.070	-0.027	43.089	0.127	0.127	0.000	0.000	0.000	0.000
351	A	638	ALA	0	0.021	0.021	37.553	0.048	0.048	0.000	0.000	0.000	0.000
352	A	639	PHE	0	-0.014	-0.026	38.607	-0.130	-0.130	0.000	0.000	0.000	0.000
353	A	640	PHE	0	0.032	0.023	33.102	0.208	0.208	0.000	0.000	0.000	0.000
354	A	641	THR	0	0.011	0.013	33.568	-0.252	-0.252	0.000	0.000	0.000	0.000
355	A	642	GLY	0	0.003	0.001	34.200	0.328	0.328	0.000	0.000	0.000	0.000
356	A	643	GLN	0	-0.026	-0.002	34.794	-0.071	-0.071	0.000	0.000	0.000	0.000
357	A	644	ILE	0	0.027	0.038	37.752	0.064	0.064	0.000	0.000	0.000	0.000
358	A	645	PHE	0	0.018	-0.001	35.602	-0.126	-0.126	0.000	0.000	0.000	0.000
359	A	646	THR	0	-0.021	-0.011	41.298	-0.091	-0.091	0.000	0.000	0.000	0.000
360	A	647	LYS	1	0.989	0.983	40.584	-7.805	-7.805	0.000	0.000	0.000	0.000
361	A	648	ALA	0	0.054	0.018	45.205	-0.057	-0.057	0.000	0.000	0.000	0.000
362	A	649	SER	0	0.014	0.010	48.969	-0.052	-0.052	0.000	0.000	0.000	0.000
363	A	650	PRO	0	0.015	-0.001	48.652	-0.094	-0.094	0.000	0.000	0.000	0.000
364	A	651	SER	0	-0.006	0.007	51.363	-0.072	-0.072	0.000	0.000	0.000	0.000
365	A	652	ASN	0	-0.006	-0.018	48.894	0.029	0.029	0.000	0.000	0.000	0.000
366	A	653	HIS	0	0.033	0.034	43.726	0.012	0.012	0.000	0.000	0.000	0.000
367	A	654	LYS	1	0.877	0.948	43.879	-6.767	-6.767	0.000	0.000	0.000	0.000
368	A	655	VAL	0	-0.012	-0.008	38.345	0.111	0.111	0.000	0.000	0.000	0.000
369	A	656	ILE	0	-0.001	0.009	41.638	-0.059	-0.059	0.000	0.000	0.000	0.000
370	A	657	PRO	0	0.035	0.027	39.045	0.132	0.132	0.000	0.000	0.000	0.000
371	A	658	VAL	0	-0.015	-0.022	39.316	-0.235	-0.235	0.000	0.000	0.000	0.000
372	A	659	TYR	0	0.027	0.007	38.317	0.153	0.153	0.000	0.000	0.000	0.000
373	A	660	VAL	0	-0.028	-0.031	37.769	-0.201	-0.201	0.000	0.000	0.000	0.000
374	A	661	GLY	0	0.019	0.009	39.306	0.153	0.153	0.000	0.000	0.000	0.000
375	A	662	VAL	0	0.007	0.002	38.983	-0.115	-0.115	0.000	0.000	0.000	0.000
376	A	663	ASN	0	0.040	-0.001	41.717	0.091	0.091	0.000	0.000	0.000	0.000
377	A	664	ILE	0	0.023	-0.002	44.072	0.010	0.010	0.000	0.000	0.000	0.000
378	A	665	LYS	1	0.851	0.946	46.162	-6.311	-6.311	0.000	0.000	0.000	0.000
379	A	666	GLY	0	0.018	-0.011	45.952	-0.121	-0.121	0.000	0.000	0.000	0.000
380	A	667	LEU	0	0.008	0.028	40.898	0.167	0.167	0.000	0.000	0.000	0.000
381	A	668	HIS	0	-0.019	-0.019	43.781	-0.274	-0.274	0.000	0.000	0.000	0.000
382	A	669	LEU	0	-0.014	0.017	41.627	0.212	0.212	0.000	0.000	0.000	0.000
383	A	670	LEU	0	0.005	0.005	43.668	-0.203	-0.203	0.000	0.000	0.000	0.000
384	A	671	ASN	0	0.016	0.009	43.615	0.217	0.217	0.000	0.000	0.000	0.000
385	A	672	MET	0	0.001	0.002	37.525	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	673	GLU	-1	-0.910	-0.945	42.823	7.051	7.051	0.000	0.000	0.000	0.000
387	A	674	THR	0	-0.012	-0.024	45.102	-0.072	-0.072	0.000	0.000	0.000	0.000
388	A	675	LYS	1	0.855	0.936	43.545	-7.452	-7.452	0.000	0.000	0.000	0.000
389	A	676	ALA	0	-0.011	0.005	47.396	-0.087	-0.087	0.000	0.000	0.000	0.000
390	A	677	LEU	0	-0.004	-0.013	48.352	0.142	0.142	0.000	0.000	0.000	0.000
391	A	678	LEU	0	-0.034	-0.012	45.361	-0.120	-0.120	0.000	0.000	0.000	0.000
392	A	679	ILE	0	0.029	0.011	47.100	-0.100	-0.100	0.000	0.000	0.000	0.000
393	A	680	SER	0	-0.064	-0.032	47.770	0.084	0.084	0.000	0.000	0.000	0.000
394	A	681	LEU	0	0.007	0.007	46.329	-0.139	-0.139	0.000	0.000	0.000	0.000
395	A	682	LYS	1	0.972	0.984	47.948	-5.892	-5.892	0.000	0.000	0.000	0.000
396	A	683	TYR	0	0.078	0.027	43.090	0.092	0.092	0.000	0.000	0.000	0.000
397	A	684	GLY	0	0.008	0.015	48.300	-0.128	-0.128	0.000	0.000	0.000	0.000
398	A	685	CYS	0	-0.042	-0.021	50.029	-0.114	-0.114	0.000	0.000	0.000	0.000
399	A	686	PHE	0	-0.059	-0.034	43.044	0.013	0.013	0.000	0.000	0.000	0.000
400	A	687	MET	0	0.017	0.022	43.988	0.080	0.080	0.000	0.000	0.000	0.000
401	A	688	TRP	0	0.035	0.003	38.065	-0.066	-0.066	0.000	0.000	0.000	0.000
402	A	689	GLN	0	0.005	0.005	37.266	-0.190	-0.190	0.000	0.000	0.000	0.000
403	A	690	LEU	0	-0.027	-0.006	29.918	-0.085	-0.085	0.000	0.000	0.000	0.000
404	A	691	GLY	0	0.015	0.002	33.077	-0.177	-0.177	0.000	0.000	0.000	0.000
405	A	692	ASP	-1	-0.901	-0.958	30.297	10.002	10.002	0.000	0.000	0.000	0.000
406	A	693	THR	0	-0.039	-0.023	25.983	0.155	0.155	0.000	0.000	0.000	0.000
407	A	694	ASP	-1	-0.876	-0.930	26.402	11.936	11.936	0.000	0.000	0.000	0.000
408	A	695	THR	0	-0.022	-0.005	27.949	0.176	0.176	0.000	0.000	0.000	0.000
409	A	696	CYS	0	-0.062	-0.035	29.478	-0.256	-0.256	0.000	0.000	0.000	0.000
410	A	697	PHE	0	0.024	0.016	33.227	0.095	0.095	0.000	0.000	0.000	0.000
411	A	698	GLN	0	-0.007	-0.003	36.048	-0.052	-0.052	0.000	0.000	0.000	0.000
412	A	699	ILE	0	-0.021	-0.011	39.625	0.016	0.016	0.000	0.000	0.000	0.000
413	A	700	HIS	0	0.031	0.010	42.180	-0.242	-0.242	0.000	0.000	0.000	0.000
414	A	701	SER	0	-0.007	-0.006	46.095	-0.055	-0.055	0.000	0.000	0.000	0.000
415	A	702	MET	0	-0.008	-0.006	48.787	-0.090	-0.090	0.000	0.000	0.000	0.000
416	A	703	GLU	-1	-0.922	-0.953	51.977	5.642	5.642	0.000	0.000	0.000	0.000
417	A	704	ASN	0	-0.051	-0.045	52.228	0.027	0.027	0.000	0.000	0.000	0.000
418	A	705	LYS	1	0.947	0.980	51.640	-5.768	-5.768	0.000	0.000	0.000	0.000
419	A	706	MET	0	0.000	0.026	48.974	0.021	0.021	0.000	0.000	0.000	0.000
420	A	707	SER	0	0.017	0.000	45.051	0.012	0.012	0.000	0.000	0.000	0.000
421	A	708	PHE	0	-0.052	-0.024	42.381	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	709	ILE	0	0.027	0.000	37.247	0.060	0.060	0.000	0.000	0.000	0.000
423	A	710	VAL	0	-0.024	-0.005	36.554	-0.067	-0.067	0.000	0.000	0.000	0.000
424	A	711	HIS	0	0.011	-0.014	33.628	0.396	0.396	0.000	0.000	0.000	0.000
425	A	712	THR	0	-0.017	-0.044	32.115	-0.014	-0.014	0.000	0.000	0.000	0.000
426	A	713	LYS	1	0.964	1.008	23.954	-12.904	-12.904	0.000	0.000	0.000	0.000
427	A	714	GLN	0	0.052	0.021	27.945	-0.045	-0.045	0.000	0.000	0.000	0.000
428	A	715	ALA	0	-0.024	0.003	30.496	-0.255	-0.255	0.000	0.000	0.000	0.000
429	A	716	GLY	0	0.076	0.034	29.332	-0.234	-0.234	0.000	0.000	0.000	0.000
430	A	717	LEU	0	-0.028	-0.022	28.559	-0.228	-0.228	0.000	0.000	0.000	0.000
431	A	718	VAL	0	0.012	0.016	31.654	-0.293	-0.293	0.000	0.000	0.000	0.000
432	A	719	VAL	0	0.029	0.012	33.739	-0.283	-0.283	0.000	0.000	0.000	0.000
433	A	720	LYS	1	0.927	0.959	28.391	-11.092	-11.092	0.000	0.000	0.000	0.000
434	A	721	LEU	0	-0.048	-0.016	34.398	-0.173	-0.173	0.000	0.000	0.000	0.000
435	A	722	LEU	0	0.011	0.001	36.871	-0.240	-0.240	0.000	0.000	0.000	0.000
436	A	723	MET	0	0.009	0.006	35.827	-0.267	-0.267	0.000	0.000	0.000	0.000
437	A	724	LYS	1	0.910	0.959	35.158	-8.970	-8.970	0.000	0.000	0.000	0.000
438	A	725	LEU	0	-0.019	-0.014	39.674	-0.167	-0.167	0.000	0.000	0.000	0.000
439	A	726	ASN	0	-0.017	0.006	42.502	-0.256	-0.256	0.000	0.000	0.000	0.000
440	A	727	GLY	0	0.058	0.029	42.990	-0.156	-0.156	0.000	0.000	0.000	0.000
441	A	728	GLN	0	-0.098	-0.053	43.076	0.068	0.068	0.000	0.000	0.000	0.000
442	A	729	LEU	0	-0.044	-0.011	46.047	-0.141	-0.141	0.000	0.000	0.000	0.000
443	A	730	MET	0	-0.024	0.008	47.044	-0.120	-0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:288:ASP)