FMO DATABASE

FMODB ID: YVYQ2

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	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	443
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7955712.799529
FMO2-HF: Nuclear repulsion	7776101.793167
FMO2-HF: Total energy	-179611.006362
FMO2-MP2: Total energy	-180132.737081

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.
-96.668	-95.147	23.316	-11.574	-13.264	0.15

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 : -0.850 / q_NPA : -0.939

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	0.022	0.006	1.862	-30.470	-26.814	11.876	-7.366	-8.167	0.076
4	A	291	PRO	0	0.003	0.020	2.916	-17.916	-17.151	0.461	0.305	-1.531	0.013
5	A	292	LEU	0	-0.018	-0.009	5.616	-7.944	-7.944	0.000	0.000	0.000	0.000
6	A	293	HIS	0	0.004	-0.007	5.687	-2.701	-2.701	0.000	0.000	0.000	0.000
7	A	294	ARG	1	0.844	0.909	6.456	-42.583	-42.583	0.000	0.000	0.000	0.000
8	A	295	SER	0	0.009	0.007	9.329	-4.031	-4.031	0.000	0.000	0.000	0.000
9	A	296	ALA	0	-0.005	-0.007	11.103	-2.743	-2.743	0.000	0.000	0.000	0.000
10	A	297	CYS	0	-0.079	-0.036	11.828	-2.014	-2.014	0.000	0.000	0.000	0.000
11	A	298	GLU	-1	-0.848	-0.939	11.699	25.015	25.015	0.000	0.000	0.000	0.000
12	A	299	GLY	0	-0.060	-0.035	14.865	-1.651	-1.651	0.000	0.000	0.000	0.000
13	A	300	ASP	-1	-0.836	-0.897	14.459	18.453	18.453	0.000	0.000	0.000	0.000
14	A	301	SER	0	0.039	-0.010	15.045	1.504	1.504	0.000	0.000	0.000	0.000
15	A	302	GLU	-1	-0.938	-0.957	17.005	15.378	15.378	0.000	0.000	0.000	0.000
16	A	303	LEU	0	-0.029	-0.013	10.842	0.541	0.541	0.000	0.000	0.000	0.000
17	A	304	LEU	0	0.040	0.024	11.895	1.406	1.406	0.000	0.000	0.000	0.000
18	A	305	SER	0	0.005	-0.008	12.936	0.810	0.810	0.000	0.000	0.000	0.000
19	A	306	ARG	1	0.858	0.921	11.437	-25.102	-25.102	0.000	0.000	0.000	0.000
20	A	307	LEU	0	0.045	0.020	7.523	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	308	LEU	0	-0.016	-0.006	10.653	1.112	1.112	0.000	0.000	0.000	0.000
22	A	309	SER	0	-0.058	-0.027	12.710	-0.904	-0.904	0.000	0.000	0.000	0.000
23	A	310	GLU	-1	-0.891	-0.929	10.828	26.418	26.418	0.000	0.000	0.000	0.000
24	A	311	ARG	1	0.891	0.950	11.103	-19.941	-19.941	0.000	0.000	0.000	0.000
25	A	312	PHE	0	0.044	0.027	3.569	-1.312	-0.534	0.011	-0.367	-0.422	0.003
26	A	313	SER	0	-0.011	0.001	7.379	-3.870	-3.870	0.000	0.000	0.000	0.000
27	A	314	VAL	0	0.035	-0.001	8.493	2.723	2.723	0.000	0.000	0.000	0.000
28	A	315	ASN	0	-0.016	-0.032	10.582	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	316	GLN	0	-0.047	-0.006	1.783	-21.854	-25.532	10.968	-4.146	-3.144	0.058
30	A	317	LEU	0	-0.034	-0.011	7.698	-0.467	-0.467	0.000	0.000	0.000	0.000
31	A	318	ASP	-1	-0.751	-0.859	5.891	39.505	39.505	0.000	0.000	0.000	0.000
32	A	319	SER	0	-0.053	-0.052	6.872	-2.334	-2.334	0.000	0.000	0.000	0.000
33	A	320	ASP	-1	-0.898	-0.914	8.430	23.407	23.407	0.000	0.000	0.000	0.000
34	A	321	HIS	0	-0.076	-0.043	10.521	-2.489	-2.489	0.000	0.000	0.000	0.000
35	A	322	TRP	0	-0.019	-0.013	10.645	-2.298	-2.298	0.000	0.000	0.000	0.000
36	A	323	ALA	0	0.055	0.019	9.355	3.739	3.739	0.000	0.000	0.000	0.000
37	A	324	PRO	0	-0.007	-0.010	8.813	-2.753	-2.753	0.000	0.000	0.000	0.000
38	A	325	ILE	0	0.025	0.008	11.378	-1.937	-1.937	0.000	0.000	0.000	0.000
39	A	326	HIS	0	-0.014	-0.008	14.005	-0.401	-0.401	0.000	0.000	0.000	0.000
40	A	327	TYR	0	0.014	-0.027	9.991	-2.745	-2.745	0.000	0.000	0.000	0.000
41	A	328	ALA	0	-0.001	0.006	14.495	-1.305	-1.305	0.000	0.000	0.000	0.000
42	A	329	CYS	0	-0.071	-0.036	16.646	-1.444	-1.444	0.000	0.000	0.000	0.000
43	A	330	TRP	0	-0.012	0.007	17.822	-1.129	-1.129	0.000	0.000	0.000	0.000
44	A	331	TYR	0	-0.023	-0.018	15.347	-1.272	-1.272	0.000	0.000	0.000	0.000
45	A	332	GLY	0	0.025	0.017	19.383	-0.268	-0.268	0.000	0.000	0.000	0.000
46	A	333	LYS	1	0.831	0.935	17.134	-17.726	-17.726	0.000	0.000	0.000	0.000
47	A	334	VAL	0	0.041	0.004	19.435	0.679	0.679	0.000	0.000	0.000	0.000
48	A	335	GLU	-1	-0.796	-0.857	20.750	13.833	13.833	0.000	0.000	0.000	0.000
49	A	336	ALA	0	0.022	0.024	15.653	0.352	0.352	0.000	0.000	0.000	0.000
50	A	337	THR	0	-0.047	-0.051	17.207	0.452	0.452	0.000	0.000	0.000	0.000
51	A	338	ARG	1	0.800	0.873	19.061	-12.712	-12.712	0.000	0.000	0.000	0.000
52	A	339	ILE	0	0.024	0.010	16.820	0.055	0.055	0.000	0.000	0.000	0.000
53	A	340	LEU	0	0.003	-0.003	12.671	0.432	0.432	0.000	0.000	0.000	0.000
54	A	341	LEU	0	-0.039	-0.015	16.665	0.142	0.142	0.000	0.000	0.000	0.000
55	A	342	GLU	-1	-0.958	-0.968	19.801	12.983	12.983	0.000	0.000	0.000	0.000
56	A	343	LYS	1	0.777	0.873	16.648	-19.036	-19.036	0.000	0.000	0.000	0.000
57	A	344	GLY	0	0.002	-0.011	15.783	0.282	0.282	0.000	0.000	0.000	0.000
58	A	345	LYS	1	0.920	0.977	16.263	-14.438	-14.438	0.000	0.000	0.000	0.000
59	A	346	CYS	0	0.023	0.016	15.674	0.168	0.168	0.000	0.000	0.000	0.000
60	A	347	ASN	0	0.037	0.041	17.105	-1.456	-1.456	0.000	0.000	0.000	0.000
61	A	348	PRO	0	0.041	0.018	18.518	0.836	0.836	0.000	0.000	0.000	0.000
62	A	349	ASN	0	-0.030	-0.032	21.020	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	350	LEU	0	-0.017	0.000	13.111	-0.245	-0.245	0.000	0.000	0.000	0.000
64	A	351	LEU	0	-0.018	-0.003	17.376	0.260	0.260	0.000	0.000	0.000	0.000
65	A	352	ASN	0	0.015	0.000	15.088	2.183	2.183	0.000	0.000	0.000	0.000
66	A	353	GLY	0	0.065	0.035	14.633	-0.957	-0.957	0.000	0.000	0.000	0.000
67	A	354	GLN	0	-0.054	-0.021	15.288	-1.445	-1.445	0.000	0.000	0.000	0.000
68	A	355	LEU	0	-0.044	-0.032	18.749	-1.014	-1.014	0.000	0.000	0.000	0.000
69	A	356	SER	0	0.045	0.034	19.784	-0.464	-0.464	0.000	0.000	0.000	0.000
70	A	357	SER	0	-0.004	-0.023	19.408	0.848	0.848	0.000	0.000	0.000	0.000
71	A	358	PRO	0	0.052	0.008	17.861	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	359	LEU	0	0.035	0.018	20.089	-0.276	-0.276	0.000	0.000	0.000	0.000
73	A	360	HIS	0	-0.002	0.012	22.948	0.014	0.014	0.000	0.000	0.000	0.000
74	A	361	PHE	0	-0.009	0.005	17.017	-0.615	-0.615	0.000	0.000	0.000	0.000
75	A	362	ALA	0	0.016	0.016	22.312	-0.290	-0.290	0.000	0.000	0.000	0.000
76	A	363	ALA	0	-0.005	-0.007	24.020	-0.442	-0.442	0.000	0.000	0.000	0.000
77	A	364	GLY	0	0.021	0.011	26.135	-0.441	-0.441	0.000	0.000	0.000	0.000
78	A	365	GLY	0	0.020	0.014	24.826	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	366	GLY	0	0.027	0.012	25.803	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	367	HIS	0	-0.023	-0.010	22.850	-0.685	-0.685	0.000	0.000	0.000	0.000
81	A	368	ALA	0	0.000	-0.011	26.702	0.220	0.220	0.000	0.000	0.000	0.000
82	A	369	GLU	-1	-0.785	-0.892	27.068	11.797	11.797	0.000	0.000	0.000	0.000
83	A	370	ILE	0	0.034	0.020	21.397	0.025	0.025	0.000	0.000	0.000	0.000
84	A	371	VAL	0	-0.026	-0.006	25.142	0.120	0.120	0.000	0.000	0.000	0.000
85	A	372	GLN	0	-0.016	-0.011	27.665	-0.385	-0.385	0.000	0.000	0.000	0.000
86	A	373	ILE	0	-0.017	-0.005	24.071	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	374	LEU	0	0.022	0.010	21.642	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	375	LEU	0	-0.020	0.006	25.753	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	376	ASN	0	-0.021	-0.006	28.756	-0.745	-0.745	0.000	0.000	0.000	0.000
90	A	377	HIS	0	0.055	0.047	22.602	-0.597	-0.597	0.000	0.000	0.000	0.000
91	A	378	PRO	0	0.015	-0.001	27.197	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	379	GLU	-1	-0.811	-0.862	23.147	14.072	14.072	0.000	0.000	0.000	0.000
93	A	380	THR	0	-0.007	-0.019	25.500	0.350	0.350	0.000	0.000	0.000	0.000
94	A	381	ASP	-1	-0.797	-0.883	25.980	10.772	10.772	0.000	0.000	0.000	0.000
95	A	382	ARG	1	0.841	0.911	27.821	-8.989	-8.989	0.000	0.000	0.000	0.000
96	A	383	HIS	0	-0.089	-0.028	30.054	-0.525	-0.525	0.000	0.000	0.000	0.000
97	A	384	ILE	0	-0.006	0.020	23.249	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	385	THR	0	-0.010	-0.015	27.141	-0.298	-0.298	0.000	0.000	0.000	0.000
99	A	386	ASP	-1	-0.816	-0.910	24.150	12.503	12.503	0.000	0.000	0.000	0.000
100	A	387	GLN	0	-0.031	-0.023	22.157	-0.578	-0.578	0.000	0.000	0.000	0.000
101	A	388	GLN	0	-0.035	-0.010	25.220	-0.667	-0.667	0.000	0.000	0.000	0.000
102	A	389	GLY	0	-0.008	0.002	28.383	-0.435	-0.435	0.000	0.000	0.000	0.000
103	A	390	ARG	1	0.753	0.849	28.399	-11.064	-11.064	0.000	0.000	0.000	0.000
104	A	391	SER	0	0.037	0.001	28.631	0.399	0.399	0.000	0.000	0.000	0.000
105	A	392	PRO	0	0.019	-0.014	26.484	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	393	LEU	0	0.023	0.024	28.432	0.004	0.004	0.000	0.000	0.000	0.000
107	A	394	ASN	0	-0.009	0.012	31.457	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	395	ILE	0	0.060	0.039	26.367	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	396	CYS	0	-0.094	-0.022	29.701	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	397	GLU	-1	-0.813	-0.919	31.082	8.510	8.510	0.000	0.000	0.000	0.000
111	A	398	GLU	-1	-0.835	-0.852	31.148	9.966	9.966	0.000	0.000	0.000	0.000
112	A	399	ASN	0	-0.013	-0.025	27.124	-0.360	-0.360	0.000	0.000	0.000	0.000
113	A	400	LYS	1	0.783	0.884	31.226	-8.884	-8.884	0.000	0.000	0.000	0.000
114	A	401	GLN	0	0.048	0.040	25.332	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	402	ASN	0	-0.057	-0.042	26.472	-0.304	-0.304	0.000	0.000	0.000	0.000
116	A	403	ASN	0	-0.002	0.012	30.269	-0.615	-0.615	0.000	0.000	0.000	0.000
117	A	404	TRP	0	0.071	0.031	32.069	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	405	GLU	-1	-0.906	-0.946	32.923	8.371	8.371	0.000	0.000	0.000	0.000
119	A	406	GLU	-1	-0.806	-0.896	33.958	8.893	8.893	0.000	0.000	0.000	0.000
120	A	407	ALA	0	-0.027	-0.016	30.512	0.051	0.051	0.000	0.000	0.000	0.000
121	A	408	ALA	0	0.038	0.002	32.342	0.069	0.069	0.000	0.000	0.000	0.000
122	A	409	LYS	1	0.764	0.875	34.791	-8.860	-8.860	0.000	0.000	0.000	0.000
123	A	410	LEU	0	0.013	0.011	31.793	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	411	LEU	0	-0.029	-0.034	29.583	0.001	0.001	0.000	0.000	0.000	0.000
125	A	412	LYS	1	0.802	0.903	33.651	-8.584	-8.584	0.000	0.000	0.000	0.000
126	A	413	GLU	-1	-0.849	-0.920	37.189	8.398	8.398	0.000	0.000	0.000	0.000
127	A	414	ALA	0	0.025	0.010	33.881	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	415	ILE	0	-0.030	-0.018	35.544	0.073	0.073	0.000	0.000	0.000	0.000
129	A	416	ASN	0	-0.044	-0.023	37.689	-0.244	-0.244	0.000	0.000	0.000	0.000
130	A	417	LYS	1	0.839	0.935	32.777	-9.946	-9.946	0.000	0.000	0.000	0.000
131	A	418	PRO	0	0.010	0.006	38.356	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	419	TYR	0	-0.057	-0.041	34.307	0.112	0.112	0.000	0.000	0.000	0.000
133	A	420	GLU	-1	-0.809	-0.910	31.756	9.469	9.469	0.000	0.000	0.000	0.000
134	A	421	LYS	1	0.808	0.899	34.334	-8.259	-8.259	0.000	0.000	0.000	0.000
135	A	422	VAL	0	0.027	0.025	32.274	0.185	0.185	0.000	0.000	0.000	0.000
136	A	423	ARG	1	0.877	0.945	34.806	-8.589	-8.589	0.000	0.000	0.000	0.000
137	A	424	ILE	0	0.005	0.004	35.267	0.226	0.226	0.000	0.000	0.000	0.000
138	A	425	TYR	0	-0.004	-0.029	36.465	-0.360	-0.360	0.000	0.000	0.000	0.000
139	A	426	ARG	1	0.844	0.906	40.223	-6.850	-6.850	0.000	0.000	0.000	0.000
140	A	427	MET	0	-0.001	0.001	40.997	0.108	0.108	0.000	0.000	0.000	0.000
141	A	428	ASP	-1	-0.781	-0.851	44.256	6.858	6.858	0.000	0.000	0.000	0.000
142	A	429	GLY	0	-0.022	-0.003	43.496	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	430	SER	0	-0.090	-0.060	43.920	0.095	0.095	0.000	0.000	0.000	0.000
144	A	431	TYR	0	0.021	-0.013	40.589	0.221	0.221	0.000	0.000	0.000	0.000
145	A	432	ARG	1	0.937	0.973	41.436	-7.217	-7.217	0.000	0.000	0.000	0.000
146	A	433	SER	0	0.013	0.002	39.366	0.218	0.218	0.000	0.000	0.000	0.000
147	A	434	VAL	0	-0.034	-0.003	36.730	-0.200	-0.200	0.000	0.000	0.000	0.000
148	A	435	GLU	-1	-0.833	-0.902	36.808	8.067	8.067	0.000	0.000	0.000	0.000
149	A	436	LEU	0	-0.012	-0.001	30.594	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	437	LYS	1	0.913	0.954	32.945	-9.018	-9.018	0.000	0.000	0.000	0.000
151	A	438	HIS	0	-0.008	-0.019	29.118	-0.407	-0.407	0.000	0.000	0.000	0.000
152	A	439	GLY	0	0.092	0.053	28.289	0.461	0.461	0.000	0.000	0.000	0.000
153	A	440	ASN	0	-0.046	-0.061	22.142	-0.431	-0.431	0.000	0.000	0.000	0.000
154	A	441	ASN	0	0.024	0.007	24.369	0.610	0.610	0.000	0.000	0.000	0.000
155	A	442	THR	0	-0.085	-0.040	26.649	-0.320	-0.320	0.000	0.000	0.000	0.000
156	A	443	THR	0	0.014	-0.015	29.449	0.061	0.061	0.000	0.000	0.000	0.000
157	A	444	VAL	0	-0.006	-0.011	31.081	-0.247	-0.247	0.000	0.000	0.000	0.000
158	A	445	GLN	0	-0.081	-0.043	33.395	-0.218	-0.218	0.000	0.000	0.000	0.000
159	A	446	GLN	0	0.090	0.059	32.363	0.032	0.032	0.000	0.000	0.000	0.000
160	A	447	ILE	0	-0.004	-0.003	32.068	-0.177	-0.177	0.000	0.000	0.000	0.000
161	A	448	MET	0	-0.058	-0.034	36.200	-0.197	-0.197	0.000	0.000	0.000	0.000
162	A	449	GLU	-1	-0.852	-0.927	38.430	8.266	8.266	0.000	0.000	0.000	0.000
163	A	450	GLY	0	0.018	0.020	39.111	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	451	MET	0	-0.061	-0.019	39.959	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	452	ARG	1	0.791	0.882	41.901	-7.582	-7.582	0.000	0.000	0.000	0.000
166	A	453	LEU	0	-0.010	-0.006	43.415	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	454	SER	0	0.072	0.039	47.036	0.069	0.069	0.000	0.000	0.000	0.000
168	A	455	GLN	0	0.035	0.000	47.286	0.068	0.068	0.000	0.000	0.000	0.000
169	A	456	GLU	-1	-0.921	-0.958	47.905	6.080	6.080	0.000	0.000	0.000	0.000
170	A	457	THR	0	-0.051	-0.051	47.725	0.106	0.106	0.000	0.000	0.000	0.000
171	A	458	GLN	0	-0.010	-0.018	42.467	0.215	0.215	0.000	0.000	0.000	0.000
172	A	459	GLN	0	-0.027	-0.008	44.160	0.206	0.206	0.000	0.000	0.000	0.000
173	A	460	TYR	0	-0.005	0.002	45.205	0.028	0.028	0.000	0.000	0.000	0.000
174	A	461	PHE	0	-0.036	-0.020	42.382	0.038	0.038	0.000	0.000	0.000	0.000
175	A	462	THR	0	-0.015	-0.003	36.395	0.092	0.092	0.000	0.000	0.000	0.000
176	A	463	ILE	0	0.023	0.008	33.692	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	464	TRP	0	-0.040	-0.037	34.366	0.274	0.274	0.000	0.000	0.000	0.000
178	A	465	ILE	0	-0.001	0.007	27.909	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	466	CYS	0	-0.104	-0.053	32.183	-0.181	-0.181	0.000	0.000	0.000	0.000
180	A	467	SER	0	0.039	0.012	30.912	0.145	0.145	0.000	0.000	0.000	0.000
181	A	468	GLU	-1	-0.957	-0.955	32.948	8.447	8.447	0.000	0.000	0.000	0.000
182	A	469	ASN	0	-0.135	-0.091	33.743	-0.480	-0.480	0.000	0.000	0.000	0.000
183	A	470	LEU	0	0.025	0.020	28.357	0.056	0.056	0.000	0.000	0.000	0.000
184	A	471	SER	0	-0.043	-0.039	32.594	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	472	LEU	0	0.011	0.012	28.275	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	473	GLN	0	0.009	0.018	32.450	-0.142	-0.142	0.000	0.000	0.000	0.000
187	A	474	LEU	0	-0.016	-0.002	29.254	0.285	0.285	0.000	0.000	0.000	0.000
188	A	475	LYS	1	0.929	0.964	29.315	-10.891	-10.891	0.000	0.000	0.000	0.000
189	A	476	PRO	0	0.064	0.011	32.085	0.279	0.279	0.000	0.000	0.000	0.000
190	A	477	TYR	0	0.065	0.022	27.139	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	478	HIS	0	-0.015	0.005	27.715	0.357	0.357	0.000	0.000	0.000	0.000
192	A	479	LYS	1	0.951	0.971	24.136	-13.098	-13.098	0.000	0.000	0.000	0.000
193	A	480	PRO	0	-0.018	-0.007	26.403	0.418	0.418	0.000	0.000	0.000	0.000
194	A	481	LEU	0	0.029	0.010	26.534	0.105	0.105	0.000	0.000	0.000	0.000
195	A	482	GLN	0	-0.013	-0.001	21.071	0.937	0.937	0.000	0.000	0.000	0.000
196	A	483	HIS	0	0.028	0.004	22.884	0.512	0.512	0.000	0.000	0.000	0.000
197	A	484	VAL	0	-0.032	-0.031	25.012	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	485	ARG	1	0.735	0.843	18.616	-16.007	-16.007	0.000	0.000	0.000	0.000
199	A	486	ASP	-1	-0.851	-0.921	18.825	16.979	16.979	0.000	0.000	0.000	0.000
200	A	487	TRP	0	-0.034	-0.028	20.929	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	488	PRO	0	0.017	-0.006	20.602	-0.457	-0.457	0.000	0.000	0.000	0.000
202	A	489	GLU	-1	-0.846	-0.921	17.059	16.943	16.943	0.000	0.000	0.000	0.000
203	A	490	ILE	0	-0.007	0.003	20.126	-0.343	-0.343	0.000	0.000	0.000	0.000
204	A	491	LEU	0	-0.024	-0.012	23.236	-0.501	-0.501	0.000	0.000	0.000	0.000
205	A	492	ALA	0	0.009	0.026	20.701	-0.421	-0.421	0.000	0.000	0.000	0.000
206	A	493	GLU	-1	-0.948	-0.963	21.447	13.860	13.860	0.000	0.000	0.000	0.000
207	A	494	LEU	0	-0.002	-0.011	22.910	-0.642	-0.642	0.000	0.000	0.000	0.000
208	A	495	THR	0	-0.080	-0.057	26.274	-0.740	-0.740	0.000	0.000	0.000	0.000
209	A	496	ASN	0	-0.014	-0.010	26.461	0.756	0.756	0.000	0.000	0.000	0.000
210	A	497	LEU	0	-0.004	0.012	28.233	-0.255	-0.255	0.000	0.000	0.000	0.000
211	A	498	ASP	-1	-0.756	-0.859	27.099	12.027	12.027	0.000	0.000	0.000	0.000
212	A	499	PRO	0	0.045	0.006	23.207	-0.361	-0.361	0.000	0.000	0.000	0.000
213	A	500	GLN	0	-0.098	-0.055	25.507	0.075	0.075	0.000	0.000	0.000	0.000
214	A	501	ARG	1	0.836	0.903	27.828	-10.538	-10.538	0.000	0.000	0.000	0.000
215	A	502	GLU	-1	-0.761	-0.838	28.847	9.549	9.549	0.000	0.000	0.000	0.000
216	A	503	THR	0	0.010	0.000	28.930	0.376	0.376	0.000	0.000	0.000	0.000
217	A	504	PRO	0	-0.026	0.005	27.156	-0.406	-0.406	0.000	0.000	0.000	0.000
218	A	505	GLN	0	0.010	0.007	30.434	-0.136	-0.136	0.000	0.000	0.000	0.000
219	A	506	LEU	0	0.023	0.013	30.556	0.073	0.073	0.000	0.000	0.000	0.000
220	A	507	PHE	0	-0.003	-0.014	34.351	-0.292	-0.292	0.000	0.000	0.000	0.000
221	A	508	LEU	0	0.000	0.009	37.683	0.144	0.144	0.000	0.000	0.000	0.000
222	A	509	ARG	1	0.885	0.947	37.826	-8.531	-8.531	0.000	0.000	0.000	0.000
223	A	510	ARG	1	0.839	0.896	41.358	-6.935	-6.935	0.000	0.000	0.000	0.000
224	A	511	ASP	-1	-0.779	-0.846	39.870	8.340	8.340	0.000	0.000	0.000	0.000
225	A	512	VAL	0	0.001	-0.018	38.503	-0.206	-0.206	0.000	0.000	0.000	0.000
226	A	513	ARG	1	0.827	0.881	38.569	-8.190	-8.190	0.000	0.000	0.000	0.000
227	A	514	LEU	0	-0.003	0.026	42.444	-0.147	-0.147	0.000	0.000	0.000	0.000
228	A	515	PRO	0	0.059	0.023	45.691	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	516	LEU	0	0.027	0.011	48.634	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	517	GLU	-1	-0.838	-0.918	51.334	5.965	5.965	0.000	0.000	0.000	0.000
231	A	518	VAL	0	0.015	0.019	49.781	-0.097	-0.097	0.000	0.000	0.000	0.000
232	A	519	GLU	-1	-0.698	-0.816	49.385	6.477	6.477	0.000	0.000	0.000	0.000
233	A	520	LYS	1	0.856	0.904	52.124	-5.870	-5.870	0.000	0.000	0.000	0.000
234	A	521	GLN	0	-0.035	-0.017	55.125	-0.204	-0.204	0.000	0.000	0.000	0.000
235	A	522	ILE	0	-0.058	-0.001	51.149	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	523	GLU	-1	-0.899	-0.959	55.194	5.312	5.312	0.000	0.000	0.000	0.000
237	A	524	ASP	-1	-0.735	-0.838	52.193	6.125	6.125	0.000	0.000	0.000	0.000
238	A	525	PRO	0	0.011	-0.011	54.515	0.089	0.089	0.000	0.000	0.000	0.000
239	A	526	LEU	0	-0.041	-0.006	49.186	0.062	0.062	0.000	0.000	0.000	0.000
240	A	527	ALA	0	0.035	-0.003	49.553	0.119	0.119	0.000	0.000	0.000	0.000
241	A	528	ILE	0	-0.026	0.001	50.424	0.080	0.080	0.000	0.000	0.000	0.000
242	A	529	LEU	0	0.019	0.009	50.986	0.031	0.031	0.000	0.000	0.000	0.000
243	A	530	ILE	0	-0.076	-0.034	45.569	0.093	0.093	0.000	0.000	0.000	0.000
244	A	531	LEU	0	0.054	0.021	47.202	0.108	0.108	0.000	0.000	0.000	0.000
245	A	532	PHE	0	0.001	0.009	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	533	ASP	-1	-0.765	-0.876	48.442	6.392	6.392	0.000	0.000	0.000	0.000
247	A	534	GLU	-1	-0.834	-0.905	42.991	7.551	7.551	0.000	0.000	0.000	0.000
248	A	535	ALA	0	-0.021	-0.009	46.719	0.067	0.067	0.000	0.000	0.000	0.000
249	A	536	ARG	1	0.864	0.921	49.394	-6.213	-6.213	0.000	0.000	0.000	0.000
250	A	537	TYR	0	0.046	0.019	41.192	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	538	ASN	0	-0.036	-0.033	44.190	0.118	0.118	0.000	0.000	0.000	0.000
252	A	539	LEU	0	-0.017	0.000	47.134	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	540	LEU	0	-0.006	0.001	49.760	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	541	LYS	1	0.907	0.954	42.857	-7.388	-7.388	0.000	0.000	0.000	0.000
255	A	542	GLY	0	-0.020	-0.006	47.215	0.078	0.078	0.000	0.000	0.000	0.000
256	A	543	PHE	0	0.010	0.011	41.832	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	544	TYR	0	-0.022	0.011	47.101	0.032	0.032	0.000	0.000	0.000	0.000
258	A	545	THR	0	0.020	0.014	50.321	-0.145	-0.145	0.000	0.000	0.000	0.000
259	A	546	ALA	0	0.028	0.007	52.328	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	547	PRO	0	0.017	0.003	55.974	0.000	0.000	0.000	0.000	0.000	0.000
261	A	548	ASP	-1	-0.774	-0.900	59.546	5.415	5.415	0.000	0.000	0.000	0.000
262	A	549	ALA	0	0.001	0.006	61.042	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	550	LYS	1	0.816	0.925	58.045	-5.486	-5.486	0.000	0.000	0.000	0.000
264	A	551	LEU	0	-0.022	-0.015	55.280	0.039	0.039	0.000	0.000	0.000	0.000
265	A	552	ILE	0	-0.027	-0.005	58.908	0.017	0.017	0.000	0.000	0.000	0.000
266	A	553	THR	0	0.025	0.007	62.243	0.004	0.004	0.000	0.000	0.000	0.000
267	A	554	LEU	0	-0.038	-0.015	55.812	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	555	ALA	0	0.031	0.014	59.332	0.022	0.022	0.000	0.000	0.000	0.000
269	A	556	SER	0	-0.054	-0.040	60.220	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	557	LEU	0	0.017	0.000	60.390	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	558	LEU	0	-0.046	-0.020	55.406	0.022	0.022	0.000	0.000	0.000	0.000
272	A	559	LEU	0	-0.015	-0.005	59.453	0.008	0.008	0.000	0.000	0.000	0.000
273	A	560	GLN	0	0.031	0.008	62.582	-0.070	-0.070	0.000	0.000	0.000	0.000
274	A	561	ILE	0	-0.062	-0.030	57.713	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	562	VAL	0	-0.055	-0.016	57.645	0.057	0.057	0.000	0.000	0.000	0.000
276	A	563	TYR	0	-0.017	-0.017	60.154	0.005	0.005	0.000	0.000	0.000	0.000
277	A	564	GLY	0	0.035	0.035	63.994	-0.092	-0.092	0.000	0.000	0.000	0.000
278	A	565	ASN	0	0.030	0.022	66.048	0.067	0.067	0.000	0.000	0.000	0.000
279	A	566	TYR	0	0.032	0.018	69.312	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	567	GLU	-1	-0.856	-0.925	70.561	4.482	4.482	0.000	0.000	0.000	0.000
281	A	568	SER	0	-0.032	-0.035	72.845	0.051	0.051	0.000	0.000	0.000	0.000
282	A	569	LYS	1	0.950	0.970	74.769	-4.202	-4.202	0.000	0.000	0.000	0.000
283	A	570	LYS	1	0.845	0.937	68.234	-4.741	-4.741	0.000	0.000	0.000	0.000
284	A	571	HIS	0	0.021	0.003	65.945	0.043	0.043	0.000	0.000	0.000	0.000
285	A	572	LYS	1	0.874	0.956	70.087	-4.184	-4.184	0.000	0.000	0.000	0.000
286	A	573	GLN	0	0.052	0.006	72.134	-0.060	-0.060	0.000	0.000	0.000	0.000
287	A	574	GLY	0	0.013	0.013	69.425	0.003	0.003	0.000	0.000	0.000	0.000
288	A	575	PHE	0	0.037	0.025	63.778	0.045	0.045	0.000	0.000	0.000	0.000
289	A	576	LEU	0	-0.004	0.032	63.136	0.070	0.070	0.000	0.000	0.000	0.000
290	A	577	ASN	0	0.035	0.006	62.286	0.027	0.027	0.000	0.000	0.000	0.000
291	A	578	GLU	-1	-0.752	-0.891	56.945	5.808	5.808	0.000	0.000	0.000	0.000
292	A	579	GLU	-1	-0.937	-0.967	57.651	5.558	5.558	0.000	0.000	0.000	0.000
293	A	580	ASN	0	-0.030	-0.020	57.466	0.071	0.071	0.000	0.000	0.000	0.000
294	A	581	LEU	0	0.064	0.035	58.916	0.024	0.024	0.000	0.000	0.000	0.000
295	A	582	LYS	1	0.911	0.958	51.527	-6.124	-6.124	0.000	0.000	0.000	0.000
296	A	583	SER	0	-0.045	-0.023	53.476	0.114	0.114	0.000	0.000	0.000	0.000
297	A	584	ILE	0	-0.025	-0.009	55.047	0.009	0.009	0.000	0.000	0.000	0.000
298	A	585	VAL	0	-0.015	-0.004	56.184	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	586	PRO	0	0.015	0.009	52.139	0.083	0.083	0.000	0.000	0.000	0.000
300	A	587	VAL	0	0.063	0.020	48.533	-0.118	-0.118	0.000	0.000	0.000	0.000
301	A	588	THR	0	-0.012	-0.010	49.548	-0.088	-0.088	0.000	0.000	0.000	0.000
302	A	589	LYS	1	0.838	0.914	52.303	-5.814	-5.814	0.000	0.000	0.000	0.000
303	A	590	LEU	0	-0.007	0.004	54.044	-0.127	-0.127	0.000	0.000	0.000	0.000
304	A	591	LYS	1	0.847	0.897	54.172	-5.982	-5.982	0.000	0.000	0.000	0.000
305	A	592	SER	0	-0.005	0.004	57.120	-0.085	-0.085	0.000	0.000	0.000	0.000
306	A	593	LYS	1	0.880	0.940	58.927	-5.446	-5.446	0.000	0.000	0.000	0.000
307	A	594	ALA	0	0.067	0.038	59.047	-0.099	-0.099	0.000	0.000	0.000	0.000
308	A	595	PRO	0	0.049	0.020	60.792	-0.086	-0.086	0.000	0.000	0.000	0.000
309	A	596	HIS	0	0.004	0.012	63.625	-0.141	-0.141	0.000	0.000	0.000	0.000
310	A	597	TRP	0	-0.056	-0.045	57.816	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	598	THR	0	0.012	0.007	64.972	-0.084	-0.084	0.000	0.000	0.000	0.000
312	A	599	ASN	0	0.021	0.001	66.470	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	600	ARG	1	0.913	0.964	65.387	-4.957	-4.957	0.000	0.000	0.000	0.000
314	A	601	ILE	0	0.038	0.023	62.398	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	602	LEU	0	-0.002	-0.006	66.151	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	603	HIS	0	-0.031	-0.001	68.984	-0.054	-0.054	0.000	0.000	0.000	0.000
317	A	604	GLU	-1	-0.812	-0.911	66.041	4.908	4.908	0.000	0.000	0.000	0.000
318	A	605	TYR	0	-0.027	-0.025	66.530	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	606	LYS	1	0.932	0.965	68.034	-4.360	-4.360	0.000	0.000	0.000	0.000
320	A	607	ASN	0	-0.009	-0.008	71.118	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	608	LEU	0	0.002	-0.004	64.674	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	609	SER	0	-0.038	-0.015	69.052	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	610	THR	0	-0.070	-0.044	70.957	-0.072	-0.072	0.000	0.000	0.000	0.000
324	A	611	SER	0	0.014	0.017	72.808	0.032	0.032	0.000	0.000	0.000	0.000
325	A	612	GLU	-1	-0.925	-0.968	74.362	4.238	4.238	0.000	0.000	0.000	0.000
326	A	613	GLY	0	-0.036	-0.003	73.606	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	614	VAL	0	-0.046	-0.015	68.652	0.052	0.052	0.000	0.000	0.000	0.000
328	A	615	SER	0	0.025	0.000	64.751	0.067	0.067	0.000	0.000	0.000	0.000
329	A	616	LYS	1	0.933	0.959	66.617	-4.638	-4.638	0.000	0.000	0.000	0.000
330	A	617	GLU	-1	-0.809	-0.887	63.260	5.087	5.087	0.000	0.000	0.000	0.000
331	A	618	MET	0	0.010	0.017	57.310	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	619	HIS	0	0.070	0.032	58.030	0.127	0.127	0.000	0.000	0.000	0.000
333	A	620	HIS	0	-0.008	-0.012	58.995	0.054	0.054	0.000	0.000	0.000	0.000
334	A	621	LEU	0	0.002	-0.009	61.415	0.013	0.013	0.000	0.000	0.000	0.000
335	A	622	GLN	0	-0.006	-0.015	54.710	0.008	0.008	0.000	0.000	0.000	0.000
336	A	623	ARG	1	0.872	0.924	56.834	-5.442	-5.442	0.000	0.000	0.000	0.000
337	A	624	MET	0	-0.014	0.010	58.167	0.005	0.005	0.000	0.000	0.000	0.000
338	A	625	PHE	0	0.008	0.007	52.989	0.002	0.002	0.000	0.000	0.000	0.000
339	A	626	LEU	0	0.019	0.009	51.815	0.038	0.038	0.000	0.000	0.000	0.000
340	A	627	GLN	0	0.035	0.018	55.310	0.045	0.045	0.000	0.000	0.000	0.000
341	A	628	ASN	0	-0.052	-0.031	57.942	-0.044	-0.044	0.000	0.000	0.000	0.000
342	A	629	CYS	0	-0.017	-0.010	52.742	0.033	0.033	0.000	0.000	0.000	0.000
343	A	630	TRP	0	-0.010	-0.007	52.308	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	631	GLU	-1	-0.821	-0.902	53.699	5.540	5.540	0.000	0.000	0.000	0.000
345	A	632	ILE	0	-0.007	0.006	51.456	0.025	0.025	0.000	0.000	0.000	0.000
346	A	633	PRO	0	0.001	0.007	50.802	0.107	0.107	0.000	0.000	0.000	0.000
347	A	634	THR	0	0.014	-0.012	46.585	0.034	0.034	0.000	0.000	0.000	0.000
348	A	635	TYR	0	-0.067	-0.050	46.843	0.154	0.154	0.000	0.000	0.000	0.000
349	A	636	GLY	0	0.033	0.009	45.633	0.031	0.031	0.000	0.000	0.000	0.000
350	A	637	ALA	0	-0.065	-0.021	43.085	0.120	0.120	0.000	0.000	0.000	0.000
351	A	638	ALA	0	0.007	0.019	37.605	0.067	0.067	0.000	0.000	0.000	0.000
352	A	639	PHE	0	-0.006	-0.022	38.420	-0.194	-0.194	0.000	0.000	0.000	0.000
353	A	640	PHE	0	0.024	0.018	33.290	0.199	0.199	0.000	0.000	0.000	0.000
354	A	641	THR	0	0.005	0.016	33.556	-0.215	-0.215	0.000	0.000	0.000	0.000
355	A	642	GLY	0	0.017	0.012	34.507	0.315	0.315	0.000	0.000	0.000	0.000
356	A	643	GLN	0	-0.022	-0.002	35.843	-0.102	-0.102	0.000	0.000	0.000	0.000
357	A	644	ILE	0	0.038	0.029	38.207	0.055	0.055	0.000	0.000	0.000	0.000
358	A	645	PHE	0	0.042	0.013	36.130	-0.108	-0.108	0.000	0.000	0.000	0.000
359	A	646	THR	0	0.013	0.007	41.914	-0.053	-0.053	0.000	0.000	0.000	0.000
360	A	647	LYS	1	0.925	0.945	41.017	-7.774	-7.774	0.000	0.000	0.000	0.000
361	A	648	ALA	0	0.037	0.024	45.306	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	649	SER	0	0.019	0.020	49.072	-0.082	-0.082	0.000	0.000	0.000	0.000
363	A	650	PRO	0	0.003	-0.006	49.129	-0.113	-0.113	0.000	0.000	0.000	0.000
364	A	651	SER	0	-0.003	0.005	52.033	-0.076	-0.076	0.000	0.000	0.000	0.000
365	A	652	ASN	0	0.018	0.014	49.778	0.050	0.050	0.000	0.000	0.000	0.000
366	A	653	HIS	0	0.048	0.035	44.263	0.009	0.009	0.000	0.000	0.000	0.000
367	A	654	LYS	1	0.838	0.893	44.282	-6.845	-6.845	0.000	0.000	0.000	0.000
368	A	655	VAL	0	0.014	0.018	38.480	0.105	0.105	0.000	0.000	0.000	0.000
369	A	656	ILE	0	-0.013	0.001	41.795	-0.128	-0.128	0.000	0.000	0.000	0.000
370	A	657	PRO	0	0.034	0.020	39.278	0.126	0.126	0.000	0.000	0.000	0.000
371	A	658	VAL	0	-0.017	-0.026	39.670	-0.245	-0.245	0.000	0.000	0.000	0.000
372	A	659	TYR	0	0.037	0.019	38.470	0.167	0.167	0.000	0.000	0.000	0.000
373	A	660	VAL	0	0.005	-0.002	38.131	-0.250	-0.250	0.000	0.000	0.000	0.000
374	A	661	GLY	0	0.026	0.006	39.611	0.157	0.157	0.000	0.000	0.000	0.000
375	A	662	VAL	0	-0.017	-0.021	39.391	-0.099	-0.099	0.000	0.000	0.000	0.000
376	A	663	ASN	0	0.048	0.003	41.883	0.101	0.101	0.000	0.000	0.000	0.000
377	A	664	ILE	0	0.028	0.015	44.174	0.000	0.000	0.000	0.000	0.000	0.000
378	A	665	LYS	1	0.775	0.890	46.385	-6.366	-6.366	0.000	0.000	0.000	0.000
379	A	666	GLY	0	0.026	0.003	46.388	-0.126	-0.126	0.000	0.000	0.000	0.000
380	A	667	LEU	0	-0.011	0.020	41.057	0.164	0.164	0.000	0.000	0.000	0.000
381	A	668	HIS	0	-0.014	-0.009	43.997	-0.287	-0.287	0.000	0.000	0.000	0.000
382	A	669	LEU	0	-0.006	0.011	42.111	0.228	0.228	0.000	0.000	0.000	0.000
383	A	670	LEU	0	-0.006	0.009	43.964	-0.210	-0.210	0.000	0.000	0.000	0.000
384	A	671	ASN	0	0.023	0.008	43.864	0.267	0.267	0.000	0.000	0.000	0.000
385	A	672	MET	0	-0.004	0.003	37.176	-0.019	-0.019	0.000	0.000	0.000	0.000
386	A	673	GLU	-1	-0.901	-0.927	42.784	7.024	7.024	0.000	0.000	0.000	0.000
387	A	674	THR	0	0.005	-0.023	45.147	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	675	LYS	1	0.820	0.911	43.778	-7.423	-7.423	0.000	0.000	0.000	0.000
389	A	676	ALA	0	0.001	0.007	47.564	-0.052	-0.052	0.000	0.000	0.000	0.000
390	A	677	LEU	0	-0.007	-0.013	48.356	0.132	0.132	0.000	0.000	0.000	0.000
391	A	678	LEU	0	-0.032	-0.009	45.875	-0.129	-0.129	0.000	0.000	0.000	0.000
392	A	679	ILE	0	0.004	0.000	46.696	-0.101	-0.101	0.000	0.000	0.000	0.000
393	A	680	SER	0	-0.053	-0.043	48.044	0.077	0.077	0.000	0.000	0.000	0.000
394	A	681	LEU	0	-0.020	-0.003	46.495	-0.141	-0.141	0.000	0.000	0.000	0.000
395	A	682	LYS	1	0.898	0.922	48.185	-5.823	-5.823	0.000	0.000	0.000	0.000
396	A	683	TYR	0	0.040	-0.008	43.553	0.082	0.082	0.000	0.000	0.000	0.000
397	A	684	GLY	0	-0.001	0.013	48.464	-0.131	-0.131	0.000	0.000	0.000	0.000
398	A	685	CYS	0	-0.027	-0.006	50.375	-0.076	-0.076	0.000	0.000	0.000	0.000
399	A	686	PHE	0	-0.061	-0.036	43.376	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	687	MET	0	0.026	0.027	44.524	0.073	0.073	0.000	0.000	0.000	0.000
401	A	688	TRP	0	0.005	-0.027	38.667	-0.062	-0.062	0.000	0.000	0.000	0.000
402	A	689	GLN	0	-0.014	0.005	36.955	-0.188	-0.188	0.000	0.000	0.000	0.000
403	A	690	LEU	0	-0.027	-0.006	30.626	-0.070	-0.070	0.000	0.000	0.000	0.000
404	A	691	GLY	0	0.032	0.006	33.718	-0.181	-0.181	0.000	0.000	0.000	0.000
405	A	692	ASP	-1	-0.902	-0.962	30.890	9.720	9.720	0.000	0.000	0.000	0.000
406	A	693	THR	0	-0.034	-0.018	26.575	0.264	0.264	0.000	0.000	0.000	0.000
407	A	694	ASP	-1	-0.879	-0.940	26.950	11.496	11.496	0.000	0.000	0.000	0.000
408	A	695	THR	0	-0.018	-0.015	28.045	-0.032	-0.032	0.000	0.000	0.000	0.000
409	A	696	CYS	0	-0.048	-0.020	29.741	-0.328	-0.328	0.000	0.000	0.000	0.000
410	A	697	PHE	0	0.037	0.019	33.530	0.095	0.095	0.000	0.000	0.000	0.000
411	A	698	GLN	0	-0.013	0.000	36.401	-0.101	-0.101	0.000	0.000	0.000	0.000
412	A	699	ILE	0	-0.022	-0.011	39.972	0.034	0.034	0.000	0.000	0.000	0.000
413	A	700	HIS	0	0.053	0.032	42.756	-0.227	-0.227	0.000	0.000	0.000	0.000
414	A	701	SER	0	-0.005	-0.011	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	702	MET	0	-0.034	-0.011	49.437	-0.131	-0.131	0.000	0.000	0.000	0.000
416	A	703	GLU	-1	-0.825	-0.896	52.343	5.756	5.756	0.000	0.000	0.000	0.000
417	A	704	ASN	0	-0.005	-0.026	52.701	0.018	0.018	0.000	0.000	0.000	0.000
418	A	705	LYS	1	0.942	0.982	52.115	-5.729	-5.729	0.000	0.000	0.000	0.000
419	A	706	MET	0	-0.006	0.020	49.394	0.030	0.030	0.000	0.000	0.000	0.000
420	A	707	SER	0	0.025	-0.005	45.685	-0.016	-0.016	0.000	0.000	0.000	0.000
421	A	708	PHE	0	-0.047	-0.019	42.767	-0.013	-0.013	0.000	0.000	0.000	0.000
422	A	709	ILE	0	0.015	-0.005	37.722	0.055	0.055	0.000	0.000	0.000	0.000
423	A	710	VAL	0	-0.045	-0.013	37.405	-0.094	-0.094	0.000	0.000	0.000	0.000
424	A	711	HIS	0	0.012	-0.001	34.080	0.373	0.373	0.000	0.000	0.000	0.000
425	A	712	THR	0	0.006	-0.044	32.082	-0.011	-0.011	0.000	0.000	0.000	0.000
426	A	713	LYS	1	0.891	0.964	24.342	-12.849	-12.849	0.000	0.000	0.000	0.000
427	A	714	GLN	0	0.037	0.014	28.468	-0.146	-0.146	0.000	0.000	0.000	0.000
428	A	715	ALA	0	-0.037	0.000	30.903	-0.250	-0.250	0.000	0.000	0.000	0.000
429	A	716	GLY	0	0.079	0.042	29.345	-0.231	-0.231	0.000	0.000	0.000	0.000
430	A	717	LEU	0	-0.038	-0.020	28.306	-0.035	-0.035	0.000	0.000	0.000	0.000
431	A	718	VAL	0	0.018	0.010	31.826	-0.275	-0.275	0.000	0.000	0.000	0.000
432	A	719	VAL	0	0.041	0.012	34.228	-0.267	-0.267	0.000	0.000	0.000	0.000
433	A	720	LYS	1	0.884	0.940	28.797	-10.872	-10.872	0.000	0.000	0.000	0.000
434	A	721	LEU	0	-0.036	-0.012	34.689	-0.152	-0.152	0.000	0.000	0.000	0.000
435	A	722	LEU	0	0.010	0.004	37.050	-0.224	-0.224	0.000	0.000	0.000	0.000
436	A	723	MET	0	0.022	0.020	36.492	-0.272	-0.272	0.000	0.000	0.000	0.000
437	A	724	LYS	1	0.903	0.966	35.924	-8.808	-8.808	0.000	0.000	0.000	0.000
438	A	725	LEU	0	-0.004	-0.009	39.826	-0.166	-0.166	0.000	0.000	0.000	0.000
439	A	726	ASN	0	-0.014	0.003	42.711	-0.165	-0.165	0.000	0.000	0.000	0.000
440	A	727	GLY	0	0.053	0.026	42.960	-0.151	-0.151	0.000	0.000	0.000	0.000
441	A	728	GLN	0	-0.120	-0.085	42.512	0.074	0.074	0.000	0.000	0.000	0.000
442	A	729	LEU	0	-0.045	-0.009	45.798	-0.135	-0.135	0.000	0.000	0.000	0.000
443	A	730	MET	0	-0.041	0.005	45.907	-0.163	-0.163	0.000	0.000	0.000	0.000

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