FMO DATABASE

FMODB ID: R8618

Calculation Name: 4LCD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LCD

Chain ID: A

ChEMBL ID:

UniProt ID: P39940

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7953015.865399
FMO2-HF: Nuclear repulsion	7779600.488429
FMO2-HF: Total energy	-173415.37697
FMO2-MP2: Total energy	-173926.135799

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:383:VAL)

Summations of interaction energy for fragment #1(A:383:VAL)

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.
-5.173	-0.722	4.544	-3.456	-5.536	-0.002

Interaction energy analysis for fragmet #1(A:383:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.008

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	385	GLN	0	-0.003	0.003	3.249	-3.670	0.179	-0.014	-1.788	-2.046	0.002
4	A	386	LEU	0	0.003	0.009	3.302	-0.785	0.137	0.036	-0.213	-0.744	0.000
5	A	387	GLY	0	0.012	0.028	5.769	0.118	0.118	0.000	0.000	0.000	0.000
6	A	388	PRO	0	-0.013	-0.006	5.512	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	389	LEU	0	-0.006	-0.010	5.914	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	390	PRO	0	0.049	0.038	8.074	0.095	0.095	0.000	0.000	0.000	0.000
9	A	391	SER	0	-0.001	-0.012	11.779	0.038	0.038	0.000	0.000	0.000	0.000
10	A	392	GLY	0	0.019	0.022	14.532	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	393	TRP	0	0.048	0.007	10.419	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	394	GLU	-1	-0.829	-0.884	10.044	0.132	0.132	0.000	0.000	0.000	0.000
13	A	395	MET	0	-0.038	-0.008	3.042	-0.654	-0.173	0.083	-0.108	-0.456	-0.001
14	A	396	ARG	1	0.849	0.919	8.013	0.031	0.031	0.000	0.000	0.000	0.000
15	A	397	LEU	0	0.023	0.005	7.754	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	398	THR	0	0.061	0.028	10.720	0.075	0.075	0.000	0.000	0.000	0.000
17	A	399	ASN	0	-0.005	-0.013	13.943	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	400	THR	0	-0.002	-0.003	15.146	0.033	0.033	0.000	0.000	0.000	0.000
19	A	401	ALA	0	-0.035	-0.009	10.541	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	402	ARG	1	0.925	0.974	10.404	0.481	0.481	0.000	0.000	0.000	0.000
21	A	403	VAL	0	-0.016	-0.012	5.116	0.110	0.110	0.000	0.000	0.000	0.000
22	A	404	TYR	0	-0.024	-0.013	8.366	0.063	0.063	0.000	0.000	0.000	0.000
23	A	405	PHE	0	-0.006	-0.010	5.253	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	406	VAL	0	-0.006	-0.019	10.473	0.050	0.050	0.000	0.000	0.000	0.000
25	A	407	ASP	-1	-0.730	-0.835	13.226	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	408	HIS	0	-0.011	-0.019	14.649	0.000	0.000	0.000	0.000	0.000	0.000
27	A	409	ASN	0	-0.085	-0.040	16.204	0.042	0.042	0.000	0.000	0.000	0.000
28	A	410	THR	0	-0.031	-0.031	18.428	0.011	0.011	0.000	0.000	0.000	0.000
29	A	411	LYS	1	0.835	0.921	19.935	0.015	0.015	0.000	0.000	0.000	0.000
30	A	412	THR	0	0.035	0.023	18.633	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	413	THR	0	0.018	0.008	14.991	0.005	0.005	0.000	0.000	0.000	0.000
32	A	414	THR	0	0.000	0.002	12.532	0.006	0.006	0.000	0.000	0.000	0.000
33	A	415	TRP	0	0.013	-0.007	11.531	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	416	ASP	-1	-0.830	-0.895	9.888	-0.568	-0.568	0.000	0.000	0.000	0.000
35	A	417	ASP	-1	-0.759	-0.857	4.951	-1.281	-1.239	-0.001	-0.004	-0.036	0.000
36	A	418	PRO	0	0.009	0.019	7.997	0.062	0.062	0.000	0.000	0.000	0.000
37	A	419	ARG	1	0.734	0.826	1.879	1.141	0.298	4.440	-1.343	-2.254	-0.003
38	A	420	LEU	0	-0.090	-0.058	6.212	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	421	PRO	0	0.023	0.024	10.074	0.028	0.028	0.000	0.000	0.000	0.000
40	A	422	SER	0	-0.016	-0.004	12.595	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	423	SER	0	-0.065	-0.068	14.436	0.016	0.016	0.000	0.000	0.000	0.000
42	A	424	LEU	0	-0.056	-0.028	15.422	0.030	0.030	0.000	0.000	0.000	0.000
43	A	425	ASP	-1	-0.919	-0.934	18.779	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	426	GLN	0	-0.026	-0.033	21.693	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	427	ASN	0	-0.005	-0.014	23.873	0.012	0.012	0.000	0.000	0.000	0.000
46	A	428	VAL	0	0.052	0.040	21.678	0.009	0.009	0.000	0.000	0.000	0.000
47	A	429	PRO	0	0.023	0.007	24.482	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	430	GLN	0	0.027	-0.001	22.188	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	431	TYR	0	0.042	0.020	22.830	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	432	LYS	1	0.941	0.974	21.920	0.154	0.154	0.000	0.000	0.000	0.000
51	A	433	ARG	1	0.934	0.971	19.052	0.233	0.233	0.000	0.000	0.000	0.000
52	A	434	ASP	-1	-0.842	-0.926	18.040	-0.275	-0.275	0.000	0.000	0.000	0.000
53	A	435	PHE	0	0.040	0.030	18.875	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	436	ARG	1	0.918	0.961	11.429	0.512	0.512	0.000	0.000	0.000	0.000
55	A	437	ARG	1	0.851	0.918	14.002	0.242	0.242	0.000	0.000	0.000	0.000
56	A	438	LYS	1	0.830	0.895	13.995	0.145	0.145	0.000	0.000	0.000	0.000
57	A	439	VAL	0	0.026	0.029	13.451	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	440	ILE	0	-0.018	-0.015	8.624	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	441	TYR	0	-0.013	0.003	10.196	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	442	PHE	0	0.049	0.021	11.888	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	443	ARG	1	0.924	0.967	10.454	0.335	0.335	0.000	0.000	0.000	0.000
62	A	444	SER	0	-0.046	-0.024	7.404	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	445	GLN	0	0.013	0.014	8.660	0.087	0.087	0.000	0.000	0.000	0.000
64	A	446	PRO	0	-0.007	-0.019	11.062	0.029	0.029	0.000	0.000	0.000	0.000
65	A	447	ALA	0	0.010	0.014	12.133	0.043	0.043	0.000	0.000	0.000	0.000
66	A	448	LEU	0	-0.011	0.002	13.177	0.024	0.024	0.000	0.000	0.000	0.000
67	A	449	ARG	1	0.841	0.923	8.291	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	450	ILE	0	-0.029	-0.010	12.468	0.028	0.028	0.000	0.000	0.000	0.000
69	A	451	LEU	0	-0.008	0.011	13.290	0.078	0.078	0.000	0.000	0.000	0.000
70	A	452	PRO	0	-0.004	-0.016	14.289	0.004	0.004	0.000	0.000	0.000	0.000
71	A	453	GLY	0	0.008	0.012	16.309	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	454	GLN	0	-0.065	-0.062	18.740	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	455	LEU	0	0.027	0.024	21.409	0.001	0.001	0.000	0.000	0.000	0.000
74	A	456	HIS	0	-0.006	0.004	24.286	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	457	ILE	0	-0.007	0.005	26.029	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	458	LYS	1	0.878	0.920	29.212	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	459	VAL	0	0.004	0.014	31.905	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	460	ARG	1	0.875	0.900	34.373	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	461	ARG	1	0.887	0.919	33.090	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	462	LYS	1	0.916	0.946	36.990	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	463	ASN	0	-0.047	-0.025	38.747	0.000	0.000	0.000	0.000	0.000	0.000
82	A	464	ILE	0	0.020	0.027	31.838	0.002	0.002	0.000	0.000	0.000	0.000
83	A	465	PHE	0	0.057	0.025	34.949	0.001	0.001	0.000	0.000	0.000	0.000
84	A	466	GLU	-1	-0.803	-0.908	36.385	0.013	0.013	0.000	0.000	0.000	0.000
85	A	467	ASP	-1	-0.748	-0.833	35.920	0.028	0.028	0.000	0.000	0.000	0.000
86	A	468	ALA	0	-0.003	-0.006	31.862	0.005	0.005	0.000	0.000	0.000	0.000
87	A	469	TYR	0	0.046	0.021	32.825	0.004	0.004	0.000	0.000	0.000	0.000
88	A	470	GLN	0	-0.004	-0.006	34.585	0.005	0.005	0.000	0.000	0.000	0.000
89	A	471	GLU	-1	-0.818	-0.900	31.377	0.061	0.061	0.000	0.000	0.000	0.000
90	A	472	ILE	0	-0.020	-0.008	28.450	0.007	0.007	0.000	0.000	0.000	0.000
91	A	473	MET	0	-0.022	0.009	30.415	0.004	0.004	0.000	0.000	0.000	0.000
92	A	474	ARG	1	0.822	0.927	30.706	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	475	GLN	0	-0.091	-0.037	27.452	0.013	0.013	0.000	0.000	0.000	0.000
94	A	476	THR	0	0.043	0.005	25.846	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	477	PRO	0	0.079	0.023	24.301	0.003	0.003	0.000	0.000	0.000	0.000
96	A	478	GLU	-1	-0.875	-0.920	21.491	0.090	0.090	0.000	0.000	0.000	0.000
97	A	479	ASP	-1	-0.821	-0.903	21.373	0.138	0.138	0.000	0.000	0.000	0.000
98	A	480	LEU	0	-0.029	-0.013	22.880	0.008	0.008	0.000	0.000	0.000	0.000
99	A	481	LYS	1	0.882	0.950	18.088	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	482	LYS	1	0.797	0.918	17.847	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	483	ARG	1	0.960	0.976	17.535	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	484	LEU	0	0.048	0.022	18.969	0.000	0.000	0.000	0.000	0.000	0.000
103	A	485	MET	0	-0.065	-0.030	22.039	0.001	0.001	0.000	0.000	0.000	0.000
104	A	486	ILE	0	-0.004	-0.006	24.388	0.001	0.001	0.000	0.000	0.000	0.000
105	A	487	LYS	1	0.859	0.939	27.181	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	488	PHE	0	0.031	0.021	30.344	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	489	ASP	-1	-0.921	-0.979	33.365	0.043	0.043	0.000	0.000	0.000	0.000
108	A	490	GLY	0	-0.057	-0.031	36.480	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	491	GLU	-1	-0.867	-0.916	34.488	0.016	0.016	0.000	0.000	0.000	0.000
110	A	492	GLU	-1	-0.842	-0.906	30.977	0.053	0.053	0.000	0.000	0.000	0.000
111	A	493	GLY	0	-0.050	-0.027	32.243	0.000	0.000	0.000	0.000	0.000	0.000
112	A	494	LEU	0	-0.115	-0.068	27.637	0.011	0.011	0.000	0.000	0.000	0.000
113	A	495	ASP	-1	-0.800	-0.901	26.820	0.051	0.051	0.000	0.000	0.000	0.000
114	A	496	TYR	0	0.027	-0.025	20.567	0.015	0.015	0.000	0.000	0.000	0.000
115	A	497	GLY	0	-0.006	0.002	20.768	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	498	GLY	0	-0.002	-0.041	21.481	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	499	VAL	0	0.054	0.033	23.533	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	500	SER	0	-0.052	-0.018	21.990	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	501	ARG	1	0.800	0.904	20.914	0.030	0.030	0.000	0.000	0.000	0.000
120	A	502	GLU	-1	-0.770	-0.879	24.634	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	503	PHE	0	-0.025	-0.008	26.462	0.001	0.001	0.000	0.000	0.000	0.000
122	A	504	PHE	0	-0.012	-0.020	23.166	0.001	0.001	0.000	0.000	0.000	0.000
123	A	505	PHE	0	0.006	0.021	27.427	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	506	LEU	0	0.024	0.004	29.181	0.000	0.000	0.000	0.000	0.000	0.000
125	A	507	LEU	0	-0.033	0.000	29.807	0.001	0.001	0.000	0.000	0.000	0.000
126	A	508	SER	0	-0.038	-0.046	29.922	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	509	HIS	0	0.002	-0.014	32.054	0.001	0.001	0.000	0.000	0.000	0.000
128	A	510	GLU	-1	-0.903	-0.920	35.115	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	511	MET	0	-0.029	-0.012	30.421	0.002	0.002	0.000	0.000	0.000	0.000
130	A	512	PHE	0	-0.067	-0.033	30.576	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	513	ASN	0	0.056	0.039	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	514	PRO	0	-0.004	-0.013	39.733	0.002	0.002	0.000	0.000	0.000	0.000
133	A	515	PHE	0	-0.047	-0.002	42.729	0.002	0.002	0.000	0.000	0.000	0.000
134	A	516	TYR	0	-0.083	-0.061	40.126	0.002	0.002	0.000	0.000	0.000	0.000
135	A	517	GLY	0	0.011	0.013	43.467	0.001	0.001	0.000	0.000	0.000	0.000
136	A	518	LEU	0	-0.046	-0.021	38.452	0.000	0.000	0.000	0.000	0.000	0.000
137	A	519	PHE	0	0.008	-0.023	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	520	GLU	-1	-0.857	-0.934	40.509	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	521	TYR	0	0.006	-0.010	39.962	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	522	SER	0	-0.035	-0.018	41.612	0.001	0.001	0.000	0.000	0.000	0.000
141	A	523	ALA	0	0.010	0.017	43.760	0.001	0.001	0.000	0.000	0.000	0.000
142	A	524	TYR	0	-0.036	-0.024	45.517	0.001	0.001	0.000	0.000	0.000	0.000
143	A	525	ASP	-1	-0.892	-0.948	46.304	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	526	ASN	0	0.009	-0.006	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	527	TYR	0	-0.028	-0.009	40.406	0.002	0.002	0.000	0.000	0.000	0.000
146	A	528	THR	0	-0.024	-0.003	36.306	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	529	ILE	0	-0.063	-0.027	35.180	0.003	0.003	0.000	0.000	0.000	0.000
148	A	530	GLN	0	0.016	-0.001	37.696	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	531	ILE	0	-0.010	-0.015	36.011	0.002	0.002	0.000	0.000	0.000	0.000
150	A	532	ASN	0	0.066	0.054	39.781	0.000	0.000	0.000	0.000	0.000	0.000
151	A	533	PRO	0	0.024	0.010	43.332	0.002	0.002	0.000	0.000	0.000	0.000
152	A	534	ASN	0	-0.031	-0.025	45.158	0.003	0.003	0.000	0.000	0.000	0.000
153	A	535	SER	0	0.035	0.003	42.911	0.001	0.001	0.000	0.000	0.000	0.000
154	A	536	GLY	0	-0.039	-0.035	44.923	0.002	0.002	0.000	0.000	0.000	0.000
155	A	537	ILE	0	-0.019	0.005	46.520	0.001	0.001	0.000	0.000	0.000	0.000
156	A	538	ASN	0	-0.040	-0.013	44.400	0.003	0.003	0.000	0.000	0.000	0.000
157	A	539	PRO	0	0.056	0.016	45.689	0.000	0.000	0.000	0.000	0.000	0.000
158	A	540	GLU	-1	-0.869	-0.932	42.589	0.013	0.013	0.000	0.000	0.000	0.000
159	A	541	HIS	0	0.050	0.049	41.587	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	542	LEU	0	-0.010	-0.009	39.456	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	543	ASN	0	-0.041	-0.027	37.495	0.001	0.001	0.000	0.000	0.000	0.000
162	A	544	TYR	0	-0.045	-0.026	36.228	0.000	0.000	0.000	0.000	0.000	0.000
163	A	545	PHE	0	0.007	0.008	35.512	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	546	LYS	1	0.841	0.929	31.009	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	547	PHE	0	0.011	-0.021	31.453	0.001	0.001	0.000	0.000	0.000	0.000
166	A	548	ILE	0	0.044	0.002	31.051	0.000	0.000	0.000	0.000	0.000	0.000
167	A	549	GLY	0	0.024	0.015	29.661	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	550	ARG	1	0.746	0.836	27.200	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	551	VAL	0	-0.003	-0.001	26.214	0.000	0.000	0.000	0.000	0.000	0.000
170	A	552	VAL	0	0.007	-0.012	26.055	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	553	GLY	0	0.019	0.009	23.649	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	554	LEU	0	-0.046	-0.013	21.994	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	555	GLY	0	0.051	0.031	21.459	0.004	0.004	0.000	0.000	0.000	0.000
174	A	556	VAL	0	0.050	0.037	19.353	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	557	PHE	0	-0.080	-0.028	16.262	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	558	HIS	1	0.725	0.850	16.632	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	559	ARG	1	0.868	0.943	10.596	0.171	0.171	0.000	0.000	0.000	0.000
178	A	560	ARG	1	0.844	0.912	17.713	0.027	0.027	0.000	0.000	0.000	0.000
179	A	561	PHE	0	0.019	0.018	20.512	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	562	LEU	0	0.005	0.009	23.981	0.011	0.011	0.000	0.000	0.000	0.000
181	A	563	ASP	-1	-0.772	-0.873	27.387	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	564	ALA	0	-0.045	-0.032	29.064	0.004	0.004	0.000	0.000	0.000	0.000
183	A	565	PHE	0	0.034	0.019	30.969	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	566	PHE	0	-0.019	-0.005	30.175	0.004	0.004	0.000	0.000	0.000	0.000
185	A	567	VAL	0	0.085	0.054	34.269	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	568	GLY	0	0.040	0.000	33.697	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	569	ALA	0	0.028	0.008	33.576	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	570	LEU	0	0.004	-0.001	32.624	0.001	0.001	0.000	0.000	0.000	0.000
189	A	571	TYR	0	0.005	-0.007	28.560	0.000	0.000	0.000	0.000	0.000	0.000
190	A	572	LYS	1	0.812	0.885	29.426	0.060	0.060	0.000	0.000	0.000	0.000
191	A	573	MET	0	0.021	0.027	31.025	0.000	0.000	0.000	0.000	0.000	0.000
192	A	574	MET	0	-0.057	-0.030	26.669	0.002	0.002	0.000	0.000	0.000	0.000
193	A	575	LEU	0	-0.075	-0.017	24.682	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	576	ARG	1	0.795	0.878	27.857	0.037	0.037	0.000	0.000	0.000	0.000
195	A	577	LYS	1	0.838	0.927	27.793	0.101	0.101	0.000	0.000	0.000	0.000
196	A	578	LYS	1	0.845	0.907	32.080	0.045	0.045	0.000	0.000	0.000	0.000
197	A	579	VAL	0	0.021	0.020	35.869	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	580	VAL	0	-0.026	-0.006	37.837	0.002	0.002	0.000	0.000	0.000	0.000
199	A	581	LEU	0	0.073	0.020	40.300	0.000	0.000	0.000	0.000	0.000	0.000
200	A	582	GLN	0	-0.011	-0.013	40.013	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	583	ASP	-1	-0.755	-0.859	37.374	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	584	MET	0	-0.038	-0.003	40.260	0.001	0.001	0.000	0.000	0.000	0.000
203	A	585	GLU	-1	-0.912	-0.934	42.366	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	586	GLY	0	-0.005	-0.011	40.399	0.001	0.001	0.000	0.000	0.000	0.000
205	A	587	VAL	0	-0.085	-0.031	40.635	0.001	0.001	0.000	0.000	0.000	0.000
206	A	588	ASP	-1	-0.776	-0.892	42.764	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	589	ALA	0	0.052	0.015	46.411	0.000	0.000	0.000	0.000	0.000	0.000
208	A	590	GLU	-1	-0.944	-0.959	47.539	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	591	VAL	0	0.012	-0.022	49.289	0.000	0.000	0.000	0.000	0.000	0.000
210	A	592	TYR	0	-0.068	-0.033	44.866	0.000	0.000	0.000	0.000	0.000	0.000
211	A	593	ASN	0	0.032	0.011	48.374	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	594	SER	0	-0.022	0.003	51.111	0.001	0.001	0.000	0.000	0.000	0.000
213	A	595	LEU	0	0.009	-0.009	48.399	0.000	0.000	0.000	0.000	0.000	0.000
214	A	596	ASN	0	-0.101	-0.049	47.869	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	597	TRP	0	0.048	0.037	50.654	0.000	0.000	0.000	0.000	0.000	0.000
216	A	598	MET	0	-0.001	-0.008	54.050	0.000	0.000	0.000	0.000	0.000	0.000
217	A	599	LEU	0	-0.029	-0.026	48.732	0.000	0.000	0.000	0.000	0.000	0.000
218	A	600	GLU	-1	-0.973	-0.982	52.899	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	601	ASN	0	-0.074	-0.036	54.863	0.001	0.001	0.000	0.000	0.000	0.000
220	A	602	SER	0	-0.018	-0.016	58.275	0.000	0.000	0.000	0.000	0.000	0.000
221	A	603	ILE	0	0.001	0.004	57.838	0.000	0.000	0.000	0.000	0.000	0.000
222	A	604	ASP	-1	-0.753	-0.878	61.172	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	605	GLY	0	-0.070	-0.034	64.369	0.000	0.000	0.000	0.000	0.000	0.000
224	A	606	VAL	0	-0.094	-0.042	62.628	0.000	0.000	0.000	0.000	0.000	0.000
225	A	607	LEU	0	-0.039	-0.031	58.251	0.000	0.000	0.000	0.000	0.000	0.000
226	A	608	ASP	-1	-0.932	-0.957	62.146	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	609	LEU	0	-0.019	-0.003	56.448	0.000	0.000	0.000	0.000	0.000	0.000
228	A	610	THR	0	0.052	0.030	58.618	0.000	0.000	0.000	0.000	0.000	0.000
229	A	611	PHE	0	-0.062	-0.016	52.618	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	612	SER	0	0.005	-0.004	54.284	0.001	0.001	0.000	0.000	0.000	0.000
231	A	613	ALA	0	-0.026	0.001	52.162	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	614	ASP	-1	-0.839	-0.911	54.250	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	615	ASP	-1	-0.805	-0.878	49.899	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	616	GLU	-1	-0.867	-0.933	52.848	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	617	ARG	1	0.783	0.864	46.313	0.013	0.013	0.000	0.000	0.000	0.000
236	A	618	PHE	0	-0.007	-0.005	49.691	0.001	0.001	0.000	0.000	0.000	0.000
237	A	619	GLY	0	-0.048	-0.010	55.079	0.001	0.001	0.000	0.000	0.000	0.000
238	A	620	GLU	-1	-0.978	-0.976	57.299	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	621	VAL	0	-0.004	-0.016	56.555	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	622	VAL	0	-0.022	-0.014	54.710	0.001	0.001	0.000	0.000	0.000	0.000
241	A	623	THR	0	-0.005	-0.011	54.888	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	624	VAL	0	-0.055	-0.017	50.749	0.001	0.001	0.000	0.000	0.000	0.000
243	A	625	ASP	-1	-0.840	-0.913	53.530	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	626	LEU	0	-0.029	-0.019	49.413	0.000	0.000	0.000	0.000	0.000	0.000
245	A	627	LYS	1	0.871	0.927	49.505	0.022	0.022	0.000	0.000	0.000	0.000
246	A	628	PRO	0	-0.048	-0.039	50.589	0.001	0.001	0.000	0.000	0.000	0.000
247	A	629	ASP	-1	-0.872	-0.923	53.765	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	630	GLY	0	0.045	0.028	55.337	0.000	0.000	0.000	0.000	0.000	0.000
249	A	631	ARG	1	0.814	0.881	56.259	0.011	0.011	0.000	0.000	0.000	0.000
250	A	632	ASN	0	-0.076	-0.050	59.086	0.001	0.001	0.000	0.000	0.000	0.000
251	A	633	ILE	0	-0.039	-0.011	56.734	0.000	0.000	0.000	0.000	0.000	0.000
252	A	634	GLU	-1	-0.860	-0.930	58.591	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	635	VAL	0	-0.076	-0.041	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	636	THR	0	0.056	0.018	58.817	0.000	0.000	0.000	0.000	0.000	0.000
255	A	637	ASP	-1	-0.811	-0.932	58.239	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	638	GLY	0	-0.064	-0.024	58.014	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	639	ASN	0	-0.033	-0.005	55.824	0.000	0.000	0.000	0.000	0.000	0.000
258	A	640	LYS	1	0.806	0.935	53.791	0.028	0.028	0.000	0.000	0.000	0.000
259	A	641	LYS	1	0.904	0.945	49.741	0.034	0.034	0.000	0.000	0.000	0.000
260	A	642	GLU	-1	-0.836	-0.920	49.175	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	643	TYR	0	0.092	0.049	49.636	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	644	VAL	0	0.030	0.026	47.895	0.000	0.000	0.000	0.000	0.000	0.000
263	A	645	GLU	-1	-0.903	-0.934	42.742	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	646	LEU	0	-0.052	-0.040	45.588	0.000	0.000	0.000	0.000	0.000	0.000
265	A	647	TYR	0	0.057	0.020	47.194	0.001	0.001	0.000	0.000	0.000	0.000
266	A	648	THR	0	-0.027	-0.019	42.639	0.000	0.000	0.000	0.000	0.000	0.000
267	A	649	GLN	0	-0.042	-0.036	40.762	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	650	TRP	0	0.056	0.037	43.082	0.000	0.000	0.000	0.000	0.000	0.000
269	A	651	ARG	1	0.811	0.891	44.868	0.025	0.025	0.000	0.000	0.000	0.000
270	A	652	ILE	0	-0.029	-0.017	39.416	0.000	0.000	0.000	0.000	0.000	0.000
271	A	653	VAL	0	-0.007	-0.010	37.956	0.000	0.000	0.000	0.000	0.000	0.000
272	A	654	ASP	-1	-0.899	-0.946	40.396	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	655	ARG	1	0.807	0.914	42.733	0.021	0.021	0.000	0.000	0.000	0.000
274	A	656	VAL	0	0.017	0.003	39.632	0.002	0.002	0.000	0.000	0.000	0.000
275	A	657	GLN	0	0.007	0.000	39.619	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	658	GLU	-1	-0.860	-0.922	38.893	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	659	GLN	0	0.020	0.004	38.752	0.001	0.001	0.000	0.000	0.000	0.000
278	A	660	PHE	0	0.042	0.003	31.734	0.000	0.000	0.000	0.000	0.000	0.000
279	A	661	LYS	1	0.817	0.894	34.338	0.003	0.003	0.000	0.000	0.000	0.000
280	A	662	ALA	0	-0.012	-0.005	34.113	0.001	0.001	0.000	0.000	0.000	0.000
281	A	663	PHE	0	0.012	0.008	29.904	0.002	0.002	0.000	0.000	0.000	0.000
282	A	664	MET	0	0.011	0.018	27.665	0.000	0.000	0.000	0.000	0.000	0.000
283	A	665	ASP	-1	-0.870	-0.906	28.900	0.009	0.009	0.000	0.000	0.000	0.000
284	A	666	GLY	0	-0.016	0.006	29.469	0.005	0.005	0.000	0.000	0.000	0.000
285	A	667	PHE	0	-0.008	-0.013	23.504	0.001	0.001	0.000	0.000	0.000	0.000
286	A	668	ASN	0	-0.017	-0.053	24.726	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	669	GLU	-1	-0.823	-0.855	24.492	0.030	0.030	0.000	0.000	0.000	0.000
288	A	670	LEU	0	-0.069	-0.043	21.622	0.013	0.013	0.000	0.000	0.000	0.000
289	A	671	ILE	0	-0.047	-0.017	19.338	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	672	PRO	0	0.029	0.016	18.463	0.001	0.001	0.000	0.000	0.000	0.000
291	A	673	GLU	-1	-0.675	-0.801	21.298	-0.061	-0.061	0.000	0.000	0.000	0.000
292	A	674	ASP	-1	-0.933	-0.974	20.587	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	675	LEU	0	-0.061	-0.035	15.695	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	676	VAL	0	0.031	0.010	19.163	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	677	THR	0	-0.015	-0.018	20.982	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	678	VAL	0	-0.087	-0.023	17.384	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	679	PHE	0	-0.065	-0.043	17.257	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	680	ASP	-1	-0.819	-0.904	22.480	-0.126	-0.126	0.000	0.000	0.000	0.000
299	A	681	GLU	-1	-0.753	-0.904	25.895	-0.095	-0.095	0.000	0.000	0.000	0.000
300	A	682	ARG	1	0.888	0.944	25.825	0.132	0.132	0.000	0.000	0.000	0.000
301	A	683	GLU	-1	-0.825	-0.901	22.296	-0.186	-0.186	0.000	0.000	0.000	0.000
302	A	684	LEU	0	-0.001	0.008	23.383	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	685	GLU	-1	-0.822	-0.903	24.537	-0.076	-0.076	0.000	0.000	0.000	0.000
304	A	686	LEU	0	-0.024	-0.018	23.450	0.000	0.000	0.000	0.000	0.000	0.000
305	A	687	LEU	0	-0.133	-0.053	18.343	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	688	ILE	0	-0.017	-0.024	21.861	0.003	0.003	0.000	0.000	0.000	0.000
307	A	689	GLY	0	0.055	0.025	24.289	0.008	0.008	0.000	0.000	0.000	0.000
308	A	690	GLY	0	-0.050	-0.003	23.873	0.005	0.005	0.000	0.000	0.000	0.000
309	A	691	ILE	0	-0.081	-0.053	24.702	0.000	0.000	0.000	0.000	0.000	0.000
310	A	692	ALA	0	-0.003	0.004	27.220	0.002	0.002	0.000	0.000	0.000	0.000
311	A	693	GLU	-1	-0.892	-0.948	30.450	-0.061	-0.061	0.000	0.000	0.000	0.000
312	A	694	ILE	0	-0.056	-0.015	29.401	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	695	ASP	-1	-0.853	-0.931	29.637	-0.091	-0.091	0.000	0.000	0.000	0.000
314	A	696	ILE	0	0.033	-0.004	30.793	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	697	GLU	-1	-0.812	-0.897	32.677	-0.078	-0.078	0.000	0.000	0.000	0.000
316	A	698	ASP	-1	-0.822	-0.889	26.110	-0.135	-0.135	0.000	0.000	0.000	0.000
317	A	699	TRP	0	0.008	-0.005	27.759	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	700	LYS	1	0.874	0.928	28.949	0.068	0.068	0.000	0.000	0.000	0.000
319	A	701	LYS	1	0.789	0.878	27.960	0.099	0.099	0.000	0.000	0.000	0.000
320	A	702	HIS	0	-0.119	-0.050	23.743	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	703	THR	0	-0.021	-0.007	25.521	0.002	0.002	0.000	0.000	0.000	0.000
322	A	704	ASP	-1	-0.871	-0.919	23.626	-0.099	-0.099	0.000	0.000	0.000	0.000
323	A	705	TYR	0	0.062	0.024	27.230	0.010	0.010	0.000	0.000	0.000	0.000
324	A	706	ARG	1	0.799	0.876	26.860	0.025	0.025	0.000	0.000	0.000	0.000
325	A	707	GLY	0	0.036	0.016	31.230	0.004	0.004	0.000	0.000	0.000	0.000
326	A	708	TYR	0	-0.082	-0.063	33.994	0.003	0.003	0.000	0.000	0.000	0.000
327	A	709	GLN	0	0.002	0.001	34.131	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	710	GLU	-1	-0.909	-0.961	31.336	-0.064	-0.064	0.000	0.000	0.000	0.000
329	A	711	SER	0	-0.042	-0.027	35.319	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	712	ASP	-1	-0.847	-0.914	38.636	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	713	GLU	-1	-0.839	-0.936	40.557	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	714	VAL	0	0.002	0.015	39.371	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	715	ILE	0	0.038	0.028	35.096	0.000	0.000	0.000	0.000	0.000	0.000
334	A	716	GLN	0	-0.041	-0.019	38.042	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	717	TRP	0	-0.034	-0.020	40.085	0.000	0.000	0.000	0.000	0.000	0.000
336	A	718	PHE	0	0.015	-0.001	33.727	0.001	0.001	0.000	0.000	0.000	0.000
337	A	719	TRP	0	0.010	-0.013	31.133	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	720	LYS	1	0.842	0.935	37.837	0.032	0.032	0.000	0.000	0.000	0.000
339	A	721	ALA	0	-0.013	-0.002	40.240	0.000	0.000	0.000	0.000	0.000	0.000
340	A	722	VAL	0	0.021	0.011	35.099	0.000	0.000	0.000	0.000	0.000	0.000
341	A	723	SER	0	-0.073	-0.045	38.408	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	724	GLU	-1	-0.858	-0.910	40.143	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	725	TRP	0	-0.056	-0.013	37.900	0.001	0.001	0.000	0.000	0.000	0.000
344	A	726	ASP	-1	-0.797	-0.889	40.313	-0.039	-0.039	0.000	0.000	0.000	0.000
345	A	727	ASN	0	0.026	-0.022	34.882	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	728	GLU	-1	-0.815	-0.901	36.440	-0.043	-0.043	0.000	0.000	0.000	0.000
347	A	729	GLN	0	-0.031	-0.025	37.699	0.000	0.000	0.000	0.000	0.000	0.000
348	A	730	ARG	1	0.850	0.939	34.582	0.052	0.052	0.000	0.000	0.000	0.000
349	A	731	ALA	0	0.024	0.006	32.901	0.000	0.000	0.000	0.000	0.000	0.000
350	A	732	ARG	1	0.835	0.889	33.127	0.026	0.026	0.000	0.000	0.000	0.000
351	A	733	LEU	0	0.022	0.022	33.690	0.003	0.003	0.000	0.000	0.000	0.000
352	A	734	LEU	0	-0.026	-0.004	27.712	0.002	0.002	0.000	0.000	0.000	0.000
353	A	735	GLN	0	0.015	0.003	29.827	0.004	0.004	0.000	0.000	0.000	0.000
354	A	736	PHE	0	-0.004	0.016	31.354	0.004	0.004	0.000	0.000	0.000	0.000
355	A	737	THR	0	-0.030	-0.035	29.645	0.002	0.002	0.000	0.000	0.000	0.000
356	A	738	THR	0	-0.062	-0.048	25.383	0.002	0.002	0.000	0.000	0.000	0.000
357	A	739	GLY	0	0.028	0.014	26.280	0.004	0.004	0.000	0.000	0.000	0.000
358	A	740	THR	0	-0.052	-0.033	24.949	0.001	0.001	0.000	0.000	0.000	0.000
359	A	741	SER	0	-0.009	0.004	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	742	ARG	1	0.843	0.938	25.835	0.056	0.056	0.000	0.000	0.000	0.000
361	A	743	ILE	0	0.015	0.016	24.133	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	744	PRO	0	0.015	0.009	19.496	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	745	VAL	0	0.094	0.043	20.951	0.002	0.002	0.000	0.000	0.000	0.000
364	A	746	ASN	0	-0.126	-0.065	17.108	0.008	0.008	0.000	0.000	0.000	0.000
365	A	747	GLY	0	0.054	0.041	20.759	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	748	PHE	0	0.033	-0.015	22.069	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	749	LYS	1	0.839	0.940	17.174	0.278	0.278	0.000	0.000	0.000	0.000
368	A	750	ASP	-1	-0.858	-0.945	15.816	-0.294	-0.294	0.000	0.000	0.000	0.000
369	A	751	LEU	0	0.018	0.029	18.328	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	752	GLN	0	-0.039	-0.024	15.061	0.010	0.010	0.000	0.000	0.000	0.000
371	A	753	GLY	0	0.054	0.028	18.284	0.014	0.014	0.000	0.000	0.000	0.000
372	A	754	SER	0	-0.054	-0.031	18.875	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	755	ASP	-1	-0.920	-0.932	16.272	0.009	0.009	0.000	0.000	0.000	0.000
374	A	756	GLY	0	0.066	0.011	14.040	0.008	0.008	0.000	0.000	0.000	0.000
375	A	757	PRO	0	-0.021	0.001	13.208	0.010	0.010	0.000	0.000	0.000	0.000
376	A	758	ARG	1	0.795	0.874	16.220	0.039	0.039	0.000	0.000	0.000	0.000
377	A	759	ARG	1	0.924	0.986	19.885	0.138	0.138	0.000	0.000	0.000	0.000
378	A	760	PHE	0	0.060	0.032	22.422	0.012	0.012	0.000	0.000	0.000	0.000
379	A	761	THR	0	-0.047	-0.032	25.294	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	762	ILE	0	0.024	0.026	27.841	0.007	0.007	0.000	0.000	0.000	0.000
381	A	763	GLU	-1	-0.838	-0.918	30.275	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	764	LYS	1	0.849	0.947	32.847	0.027	0.027	0.000	0.000	0.000	0.000
383	A	765	ALA	0	-0.007	-0.012	35.555	0.003	0.003	0.000	0.000	0.000	0.000
384	A	766	GLY	0	0.010	0.012	37.510	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	767	GLU	-1	-0.865	-0.924	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	768	VAL	0	0.036	0.014	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	769	GLN	0	-0.034	-0.035	45.873	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	770	GLN	0	-0.054	-0.035	41.960	0.001	0.001	0.000	0.000	0.000	0.000
389	A	771	LEU	0	0.076	0.051	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	772	PRO	0	-0.007	0.004	37.506	0.002	0.002	0.000	0.000	0.000	0.000
391	A	773	LYS	1	0.859	0.930	35.635	0.008	0.008	0.000	0.000	0.000	0.000
392	A	774	SER	0	-0.005	-0.005	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	775	HIS	0	-0.014	-0.008	28.189	0.009	0.009	0.000	0.000	0.000	0.000
394	A	776	THR	0	0.089	0.058	27.139	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	777	CYS	0	-0.052	-0.007	23.217	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	778	PHE	0	-0.066	-0.055	22.310	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	779	ASN	0	-0.032	-0.011	22.090	0.000	0.000	0.000	0.000	0.000	0.000
398	A	780	ARG	1	0.852	0.927	25.710	0.002	0.002	0.000	0.000	0.000	0.000
399	A	781	VAL	0	0.038	0.005	28.443	0.005	0.005	0.000	0.000	0.000	0.000
400	A	782	ASP	-1	-0.831	-0.886	32.216	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	783	LEU	0	0.052	0.025	34.599	0.002	0.002	0.000	0.000	0.000	0.000
402	A	784	PRO	0	0.012	0.032	37.190	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	785	GLN	0	0.016	-0.008	40.438	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	786	TYR	0	-0.025	-0.039	40.910	0.001	0.001	0.000	0.000	0.000	0.000
405	A	787	VAL	0	0.005	-0.005	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	788	ASP	-1	-0.851	-0.906	48.160	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	789	TYR	0	0.017	0.000	43.906	0.000	0.000	0.000	0.000	0.000	0.000
408	A	790	ASP	-1	-0.880	-0.949	46.759	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	791	SER	0	-0.084	-0.062	48.632	0.001	0.001	0.000	0.000	0.000	0.000
410	A	792	MET	0	-0.022	-0.005	41.832	0.001	0.001	0.000	0.000	0.000	0.000
411	A	793	LYS	1	0.879	0.927	43.543	0.029	0.029	0.000	0.000	0.000	0.000
412	A	794	GLN	0	0.042	0.045	44.616	0.001	0.001	0.000	0.000	0.000	0.000
413	A	795	LYS	1	0.857	0.936	43.825	0.010	0.010	0.000	0.000	0.000	0.000
414	A	796	LEU	0	0.004	-0.011	37.509	0.001	0.001	0.000	0.000	0.000	0.000
415	A	797	THR	0	0.021	0.001	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	798	LEU	0	-0.020	-0.001	42.229	0.000	0.000	0.000	0.000	0.000	0.000
417	A	799	ALA	0	0.009	0.012	39.011	0.002	0.002	0.000	0.000	0.000	0.000
418	A	800	VAL	0	0.001	0.015	36.693	0.001	0.001	0.000	0.000	0.000	0.000
419	A	801	GLU	-1	-0.830	-0.905	39.000	-0.021	-0.021	0.000	0.000	0.000	0.000
420	A	802	GLU	-1	-1.002	-0.996	42.162	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	803	THR	0	-0.091	-0.047	36.370	0.003	0.003	0.000	0.000	0.000	0.000
422	A	804	ILE	0	-0.027	-0.019	33.547	0.002	0.002	0.000	0.000	0.000	0.000
423	A	805	GLY	0	0.038	0.050	37.877	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	806	PHE	0	-0.049	-0.034	35.495	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:383:VAL)