FMO DATABASE

FMODB ID: ZVK2N

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	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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7951558.022986
FMO2-HF: Nuclear repulsion	7778145.784065
FMO2-HF: Total energy	-173412.238921
FMO2-MP2: Total energy	-173923.118853

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.
-5.673	-2.328	6.377	-3.661	-6.059	0.004

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 : 0.048 / q_NPA : 0.017

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	-0.051	-0.007	3.250	-3.987	-0.099	-0.013	-1.861	-2.014	0.005
4	A	386	LEU	0	0.010	0.005	3.030	-1.056	0.089	0.127	-0.258	-1.013	-0.001
5	A	387	GLY	0	0.008	0.028	5.637	0.146	0.146	0.000	0.000	0.000	0.000
6	A	388	PRO	0	-0.013	-0.017	5.366	0.059	0.059	0.000	0.000	0.000	0.000
7	A	389	LEU	0	-0.011	-0.015	5.770	-0.303	-0.303	0.000	0.000	0.000	0.000
8	A	390	PRO	0	0.044	0.036	7.957	0.060	0.060	0.000	0.000	0.000	0.000
9	A	391	SER	0	-0.003	-0.013	11.665	0.050	0.050	0.000	0.000	0.000	0.000
10	A	392	GLY	0	0.015	0.021	14.596	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	393	TRP	0	0.061	0.015	10.315	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	394	GLU	-1	-0.821	-0.885	10.060	0.343	0.343	0.000	0.000	0.000	0.000
13	A	395	MET	0	-0.037	-0.014	2.822	-0.748	-0.172	0.206	-0.144	-0.638	-0.001
14	A	396	ARG	1	0.853	0.922	8.049	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	397	LEU	0	0.013	0.003	8.461	-0.143	-0.143	0.000	0.000	0.000	0.000
16	A	398	THR	0	0.057	0.038	10.787	0.066	0.066	0.000	0.000	0.000	0.000
17	A	399	ASN	0	0.001	-0.010	14.002	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	400	THR	0	-0.014	-0.010	15.606	0.015	0.015	0.000	0.000	0.000	0.000
19	A	401	ALA	0	-0.018	-0.008	10.539	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	402	ARG	1	0.926	0.971	10.463	0.429	0.429	0.000	0.000	0.000	0.000
21	A	403	VAL	0	-0.016	-0.013	5.186	0.107	0.107	0.000	0.000	0.000	0.000
22	A	404	TYR	0	-0.027	-0.013	8.399	0.056	0.056	0.000	0.000	0.000	0.000
23	A	405	PHE	0	-0.009	-0.012	5.448	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	406	VAL	0	-0.018	-0.022	10.442	0.022	0.022	0.000	0.000	0.000	0.000
25	A	407	ASP	-1	-0.722	-0.815	13.195	0.020	0.020	0.000	0.000	0.000	0.000
26	A	408	HIS	0	-0.002	-0.015	15.376	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	409	ASN	0	-0.109	-0.056	15.987	0.025	0.025	0.000	0.000	0.000	0.000
28	A	410	THR	0	-0.069	-0.066	17.948	0.003	0.003	0.000	0.000	0.000	0.000
29	A	411	LYS	1	0.848	0.928	19.856	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	412	THR	0	0.035	0.019	18.587	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	413	THR	0	-0.011	-0.010	14.974	0.002	0.002	0.000	0.000	0.000	0.000
32	A	414	THR	0	0.022	0.017	12.413	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	415	TRP	0	0.011	-0.003	11.534	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	416	ASP	-1	-0.893	-0.954	9.860	-0.522	-0.522	0.000	0.000	0.000	0.000
35	A	417	ASP	-1	-0.766	-0.881	4.773	-0.978	-0.928	-0.001	-0.004	-0.045	0.000
36	A	418	PRO	0	0.004	0.022	7.987	0.043	0.043	0.000	0.000	0.000	0.000
37	A	419	ARG	1	0.769	0.865	1.735	0.833	-1.481	6.058	-1.394	-2.349	0.001
38	A	420	LEU	0	-0.094	-0.059	6.100	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	421	PRO	0	0.030	0.034	9.973	0.031	0.031	0.000	0.000	0.000	0.000
40	A	422	SER	0	0.011	0.016	12.457	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	423	SER	0	-0.071	-0.037	14.313	0.004	0.004	0.000	0.000	0.000	0.000
42	A	424	LEU	0	-0.026	-0.022	15.335	0.028	0.028	0.000	0.000	0.000	0.000
43	A	425	ASP	-1	-0.933	-0.940	18.697	-0.202	-0.202	0.000	0.000	0.000	0.000
44	A	426	GLN	0	-0.017	-0.031	21.630	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	427	ASN	0	-0.015	-0.021	23.832	0.013	0.013	0.000	0.000	0.000	0.000
46	A	428	VAL	0	0.047	0.039	21.593	0.009	0.009	0.000	0.000	0.000	0.000
47	A	429	PRO	0	0.012	-0.004	24.411	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	430	GLN	0	0.054	0.024	22.876	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	431	TYR	0	0.048	0.023	22.744	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	432	LYS	1	0.974	0.995	21.970	0.145	0.145	0.000	0.000	0.000	0.000
51	A	433	ARG	1	0.930	0.971	18.963	0.240	0.240	0.000	0.000	0.000	0.000
52	A	434	ASP	-1	-0.891	-0.967	17.954	-0.288	-0.288	0.000	0.000	0.000	0.000
53	A	435	PHE	0	0.051	0.033	18.774	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	436	ARG	1	0.920	0.959	11.691	0.498	0.498	0.000	0.000	0.000	0.000
55	A	437	ARG	1	0.889	0.949	13.879	0.279	0.279	0.000	0.000	0.000	0.000
56	A	438	LYS	1	0.893	0.954	13.897	0.149	0.149	0.000	0.000	0.000	0.000
57	A	439	VAL	0	0.031	0.034	13.294	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	440	ILE	0	-0.015	-0.020	8.483	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	441	TYR	0	-0.006	0.007	10.110	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	442	PHE	0	0.055	0.030	11.807	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	443	ARG	1	0.915	0.968	10.387	0.302	0.302	0.000	0.000	0.000	0.000
62	A	444	SER	0	-0.045	-0.021	7.428	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	445	GLN	0	-0.002	-0.012	8.563	0.061	0.061	0.000	0.000	0.000	0.000
64	A	446	PRO	0	-0.017	-0.024	11.007	0.047	0.047	0.000	0.000	0.000	0.000
65	A	447	ALA	0	0.005	0.009	12.050	0.058	0.058	0.000	0.000	0.000	0.000
66	A	448	LEU	0	-0.023	0.003	13.083	0.031	0.031	0.000	0.000	0.000	0.000
67	A	449	ARG	1	0.891	0.962	8.333	0.015	0.015	0.000	0.000	0.000	0.000
68	A	450	ILE	0	-0.041	-0.016	12.352	0.027	0.027	0.000	0.000	0.000	0.000
69	A	451	LEU	0	-0.020	0.002	13.290	0.077	0.077	0.000	0.000	0.000	0.000
70	A	452	PRO	0	-0.001	-0.013	14.408	0.013	0.013	0.000	0.000	0.000	0.000
71	A	453	GLY	0	0.014	0.015	16.309	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	454	GLN	0	-0.069	-0.066	18.740	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	455	LEU	0	0.032	0.023	21.409	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	456	HIS	0	-0.026	-0.009	24.229	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	457	ILE	0	0.000	0.011	25.943	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	458	LYS	1	0.866	0.914	29.069	-0.071	-0.071	0.000	0.000	0.000	0.000
77	A	459	VAL	0	0.017	0.018	31.662	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	460	ARG	1	0.886	0.928	34.232	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	461	ARG	1	0.942	0.964	33.167	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	462	LYS	1	0.912	0.942	36.857	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	463	ASN	0	-0.054	-0.028	38.602	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	464	ILE	0	0.021	0.030	31.663	0.002	0.002	0.000	0.000	0.000	0.000
83	A	465	PHE	0	0.072	0.025	34.818	0.002	0.002	0.000	0.000	0.000	0.000
84	A	466	GLU	-1	-0.817	-0.915	36.256	0.019	0.019	0.000	0.000	0.000	0.000
85	A	467	ASP	-1	-0.740	-0.850	35.686	0.039	0.039	0.000	0.000	0.000	0.000
86	A	468	ALA	0	-0.015	-0.009	31.831	0.005	0.005	0.000	0.000	0.000	0.000
87	A	469	TYR	0	0.055	0.026	32.692	0.003	0.003	0.000	0.000	0.000	0.000
88	A	470	GLN	0	0.004	-0.005	34.455	0.004	0.004	0.000	0.000	0.000	0.000
89	A	471	GLU	-1	-0.817	-0.885	31.278	0.075	0.075	0.000	0.000	0.000	0.000
90	A	472	ILE	0	-0.022	0.003	28.281	0.008	0.008	0.000	0.000	0.000	0.000
91	A	473	MET	0	-0.026	0.011	30.374	0.003	0.003	0.000	0.000	0.000	0.000
92	A	474	ARG	1	0.805	0.902	30.816	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	475	GLN	0	-0.100	-0.043	27.450	0.014	0.014	0.000	0.000	0.000	0.000
94	A	476	THR	0	0.040	-0.015	25.934	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	477	PRO	0	0.092	0.029	24.328	0.006	0.006	0.000	0.000	0.000	0.000
96	A	478	GLU	-1	-0.871	-0.902	21.492	0.088	0.088	0.000	0.000	0.000	0.000
97	A	479	ASP	-1	-0.881	-0.960	21.375	0.147	0.147	0.000	0.000	0.000	0.000
98	A	480	LEU	0	-0.010	0.003	22.880	0.012	0.012	0.000	0.000	0.000	0.000
99	A	481	LYS	1	0.948	0.981	18.129	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	482	LYS	1	0.851	0.970	17.847	-0.150	-0.150	0.000	0.000	0.000	0.000
101	A	483	ARG	1	0.970	0.989	17.392	-0.233	-0.233	0.000	0.000	0.000	0.000
102	A	484	LEU	0	0.052	0.027	18.824	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	485	MET	0	-0.067	-0.035	21.895	0.007	0.007	0.000	0.000	0.000	0.000
104	A	486	ILE	0	-0.012	-0.006	24.242	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	487	LYS	1	0.873	0.953	27.038	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	488	PHE	0	0.027	0.013	29.758	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	489	ASP	-1	-0.933	-0.986	33.225	0.058	0.058	0.000	0.000	0.000	0.000
108	A	490	GLY	0	-0.054	-0.027	36.337	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	491	GLU	-1	-0.873	-0.913	34.436	0.032	0.032	0.000	0.000	0.000	0.000
110	A	492	GLU	-1	-0.832	-0.903	30.850	0.078	0.078	0.000	0.000	0.000	0.000
111	A	493	GLY	0	-0.048	-0.025	32.142	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	494	LEU	0	-0.115	-0.072	27.656	0.012	0.012	0.000	0.000	0.000	0.000
113	A	495	ASP	-1	-0.796	-0.897	26.769	0.078	0.078	0.000	0.000	0.000	0.000
114	A	496	TYR	0	0.034	-0.020	20.481	0.019	0.019	0.000	0.000	0.000	0.000
115	A	497	GLY	0	-0.013	-0.005	20.633	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	498	GLY	0	-0.026	-0.060	21.346	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	499	VAL	0	0.047	0.045	23.408	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	500	SER	0	-0.034	-0.011	21.838	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	501	ARG	1	0.851	0.920	21.389	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	502	GLU	-1	-0.824	-0.923	24.515	0.011	0.011	0.000	0.000	0.000	0.000
121	A	503	PHE	0	-0.031	-0.008	26.443	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	504	PHE	0	-0.025	-0.022	23.460	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	505	PHE	0	-0.017	0.014	27.308	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	506	LEU	0	0.050	0.015	29.071	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	507	LEU	0	-0.035	-0.001	29.806	0.000	0.000	0.000	0.000	0.000	0.000
126	A	508	SER	0	-0.045	-0.050	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	509	HIS	0	0.043	0.017	31.945	0.000	0.000	0.000	0.000	0.000	0.000
128	A	510	GLU	-1	-0.910	-0.936	35.008	0.003	0.003	0.000	0.000	0.000	0.000
129	A	511	MET	0	-0.048	-0.014	30.371	0.001	0.001	0.000	0.000	0.000	0.000
130	A	512	PHE	0	-0.052	-0.031	30.556	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	513	ASN	0	0.043	0.029	36.307	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	514	PRO	0	-0.005	-0.017	39.631	0.002	0.002	0.000	0.000	0.000	0.000
133	A	515	PHE	0	-0.035	0.011	42.631	0.001	0.001	0.000	0.000	0.000	0.000
134	A	516	TYR	0	-0.078	-0.052	40.223	0.002	0.002	0.000	0.000	0.000	0.000
135	A	517	GLY	0	0.010	0.012	43.357	0.001	0.001	0.000	0.000	0.000	0.000
136	A	518	LEU	0	-0.036	-0.015	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	519	PHE	0	0.002	-0.025	34.678	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	520	GLU	-1	-0.872	-0.922	40.416	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	521	TYR	0	-0.010	-0.008	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	522	SER	0	0.011	0.011	41.038	0.002	0.002	0.000	0.000	0.000	0.000
141	A	523	ALA	0	0.016	0.020	43.671	0.001	0.001	0.000	0.000	0.000	0.000
142	A	524	TYR	0	-0.035	-0.024	45.444	0.001	0.001	0.000	0.000	0.000	0.000
143	A	525	ASP	-1	-0.901	-0.949	46.035	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	526	ASN	0	0.001	-0.007	39.190	0.000	0.000	0.000	0.000	0.000	0.000
145	A	527	TYR	0	-0.021	-0.007	40.285	0.003	0.003	0.000	0.000	0.000	0.000
146	A	528	THR	0	-0.038	-0.016	36.742	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	529	ILE	0	-0.054	-0.015	35.035	0.002	0.002	0.000	0.000	0.000	0.000
148	A	530	GLN	0	-0.025	-0.059	37.579	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	531	ILE	0	0.000	-0.003	36.253	0.003	0.003	0.000	0.000	0.000	0.000
150	A	532	ASN	0	0.067	0.063	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	533	PRO	0	0.034	0.007	43.211	0.002	0.002	0.000	0.000	0.000	0.000
152	A	534	ASN	0	-0.051	-0.046	45.039	0.003	0.003	0.000	0.000	0.000	0.000
153	A	535	SER	0	0.027	-0.008	42.784	0.001	0.001	0.000	0.000	0.000	0.000
154	A	536	GLY	0	-0.029	-0.034	44.799	0.002	0.002	0.000	0.000	0.000	0.000
155	A	537	ILE	0	-0.018	0.007	46.399	0.001	0.001	0.000	0.000	0.000	0.000
156	A	538	ASN	0	-0.037	-0.014	44.229	0.003	0.003	0.000	0.000	0.000	0.000
157	A	539	PRO	0	0.053	0.022	45.565	0.000	0.000	0.000	0.000	0.000	0.000
158	A	540	GLU	-1	-0.871	-0.939	42.629	0.013	0.013	0.000	0.000	0.000	0.000
159	A	541	HIS	0	0.037	0.046	41.463	0.000	0.000	0.000	0.000	0.000	0.000
160	A	542	LEU	0	0.015	0.001	39.326	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	543	ASN	0	-0.060	-0.025	37.397	0.000	0.000	0.000	0.000	0.000	0.000
162	A	544	TYR	0	-0.063	-0.035	36.104	0.000	0.000	0.000	0.000	0.000	0.000
163	A	545	PHE	0	0.024	0.014	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	546	LYS	1	0.974	1.013	31.823	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	547	PHE	0	0.008	-0.034	31.330	0.001	0.001	0.000	0.000	0.000	0.000
166	A	548	ILE	0	0.041	0.005	30.923	0.001	0.001	0.000	0.000	0.000	0.000
167	A	549	GLY	0	0.022	0.011	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	550	ARG	1	0.718	0.813	27.078	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	551	VAL	0	0.004	0.006	26.086	0.002	0.002	0.000	0.000	0.000	0.000
170	A	552	VAL	0	0.008	-0.021	25.943	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	553	GLY	0	0.012	0.009	23.523	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	554	LEU	0	-0.037	-0.011	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	555	GLY	0	0.033	0.022	21.341	0.008	0.008	0.000	0.000	0.000	0.000
174	A	556	VAL	0	0.042	0.035	19.191	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	557	PHE	0	-0.062	-0.026	16.403	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	558	HIS	1	0.705	0.833	16.518	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	559	ARG	1	0.880	0.939	10.455	0.136	0.136	0.000	0.000	0.000	0.000
178	A	560	ARG	1	0.874	0.932	17.606	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	561	PHE	0	0.012	0.021	20.690	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	562	LEU	0	0.009	0.009	23.885	0.012	0.012	0.000	0.000	0.000	0.000
181	A	563	ASP	-1	-0.855	-0.925	27.290	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	564	ALA	0	-0.049	-0.030	29.025	0.003	0.003	0.000	0.000	0.000	0.000
183	A	565	PHE	0	0.027	0.013	30.885	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	566	PHE	0	-0.040	-0.011	30.256	0.004	0.004	0.000	0.000	0.000	0.000
185	A	567	VAL	0	0.071	0.046	34.198	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	568	GLY	0	0.051	0.005	33.587	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	569	ALA	0	0.035	0.015	33.474	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	570	LEU	0	0.001	-0.006	32.915	0.000	0.000	0.000	0.000	0.000	0.000
189	A	571	TYR	0	0.046	0.029	28.333	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	572	LYS	1	0.804	0.899	29.324	0.062	0.062	0.000	0.000	0.000	0.000
191	A	573	MET	0	0.012	0.023	30.930	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	574	MET	0	-0.046	-0.035	26.139	0.002	0.002	0.000	0.000	0.000	0.000
193	A	575	LEU	0	-0.045	0.000	24.579	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	576	ARG	1	0.881	0.949	27.763	0.044	0.044	0.000	0.000	0.000	0.000
195	A	577	LYS	1	0.844	0.935	27.809	0.105	0.105	0.000	0.000	0.000	0.000
196	A	578	LYS	1	0.957	0.976	31.996	0.053	0.053	0.000	0.000	0.000	0.000
197	A	579	VAL	0	0.030	0.017	35.786	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	580	VAL	0	-0.026	-0.006	37.747	0.002	0.002	0.000	0.000	0.000	0.000
199	A	581	LEU	0	0.091	0.027	40.215	0.000	0.000	0.000	0.000	0.000	0.000
200	A	582	GLN	0	0.005	-0.005	39.884	0.001	0.001	0.000	0.000	0.000	0.000
201	A	583	ASP	-1	-0.730	-0.865	37.379	-0.059	-0.059	0.000	0.000	0.000	0.000
202	A	584	MET	0	-0.067	-0.018	40.164	0.002	0.002	0.000	0.000	0.000	0.000
203	A	585	GLU	-1	-0.948	-0.959	42.265	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	586	GLY	0	-0.014	-0.016	40.295	0.001	0.001	0.000	0.000	0.000	0.000
205	A	587	VAL	0	-0.094	-0.036	40.581	0.002	0.002	0.000	0.000	0.000	0.000
206	A	588	ASP	-1	-0.814	-0.927	42.656	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	589	ALA	0	0.036	0.004	46.301	0.000	0.000	0.000	0.000	0.000	0.000
208	A	590	GLU	-1	-0.948	-0.955	47.435	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	591	VAL	0	0.003	-0.022	49.060	0.000	0.000	0.000	0.000	0.000	0.000
210	A	592	TYR	0	-0.036	-0.010	45.075	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	593	ASN	0	0.045	0.010	48.277	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	594	SER	0	-0.033	-0.005	51.017	0.001	0.001	0.000	0.000	0.000	0.000
213	A	595	LEU	0	0.002	-0.015	48.088	0.000	0.000	0.000	0.000	0.000	0.000
214	A	596	ASN	0	-0.073	-0.037	48.378	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	597	TRP	0	0.052	0.038	50.568	0.000	0.000	0.000	0.000	0.000	0.000
216	A	598	MET	0	-0.004	-0.013	53.997	0.000	0.000	0.000	0.000	0.000	0.000
217	A	599	LEU	0	-0.024	-0.021	48.832	0.000	0.000	0.000	0.000	0.000	0.000
218	A	600	GLU	-1	-1.031	-1.014	52.568	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	601	ASN	0	-0.054	-0.016	54.789	0.000	0.000	0.000	0.000	0.000	0.000
220	A	602	SER	0	-0.044	-0.027	58.197	0.000	0.000	0.000	0.000	0.000	0.000
221	A	603	ILE	0	-0.002	0.012	57.758	0.000	0.000	0.000	0.000	0.000	0.000
222	A	604	ASP	-1	-0.768	-0.902	61.091	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	605	GLY	0	-0.090	-0.043	64.288	0.000	0.000	0.000	0.000	0.000	0.000
224	A	606	VAL	0	-0.098	-0.045	62.531	0.000	0.000	0.000	0.000	0.000	0.000
225	A	607	LEU	0	-0.035	-0.030	58.231	0.000	0.000	0.000	0.000	0.000	0.000
226	A	608	ASP	-1	-0.925	-0.950	62.058	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	609	LEU	0	-0.005	-0.001	56.174	0.000	0.000	0.000	0.000	0.000	0.000
228	A	610	THR	0	0.057	0.037	58.528	0.000	0.000	0.000	0.000	0.000	0.000
229	A	611	PHE	0	-0.077	-0.009	52.398	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	612	SER	0	-0.005	-0.012	54.194	0.001	0.001	0.000	0.000	0.000	0.000
231	A	613	ALA	0	-0.024	0.002	52.108	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	614	ASP	-1	-0.856	-0.927	54.149	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	615	ASP	-1	-0.811	-0.880	49.745	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	616	GLU	-1	-0.869	-0.931	52.766	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	617	ARG	1	0.800	0.871	46.359	0.013	0.013	0.000	0.000	0.000	0.000
236	A	618	PHE	0	0.009	0.004	49.757	0.001	0.001	0.000	0.000	0.000	0.000
237	A	619	GLY	0	-0.049	-0.010	54.958	0.001	0.001	0.000	0.000	0.000	0.000
238	A	620	GLU	-1	-0.974	-0.977	57.163	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	621	VAL	0	0.007	-0.007	56.333	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	622	VAL	0	-0.017	-0.013	54.356	0.001	0.001	0.000	0.000	0.000	0.000
241	A	623	THR	0	-0.006	0.003	54.781	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	624	VAL	0	-0.069	-0.030	50.734	0.001	0.001	0.000	0.000	0.000	0.000
243	A	625	ASP	-1	-0.870	-0.947	53.382	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	626	LEU	0	-0.043	-0.032	49.226	0.000	0.000	0.000	0.000	0.000	0.000
245	A	627	LYS	1	0.932	0.960	49.418	0.026	0.026	0.000	0.000	0.000	0.000
246	A	628	PRO	0	-0.049	-0.039	50.516	0.001	0.001	0.000	0.000	0.000	0.000
247	A	629	ASP	-1	-0.869	-0.925	53.682	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	630	GLY	0	0.028	0.017	55.248	0.000	0.000	0.000	0.000	0.000	0.000
249	A	631	ARG	1	0.885	0.938	56.172	0.014	0.014	0.000	0.000	0.000	0.000
250	A	632	ASN	0	-0.061	-0.040	58.994	0.001	0.001	0.000	0.000	0.000	0.000
251	A	633	ILE	0	-0.041	-0.011	56.620	0.000	0.000	0.000	0.000	0.000	0.000
252	A	634	GLU	-1	-0.857	-0.930	58.507	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	635	VAL	0	-0.060	-0.046	56.094	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	636	THR	0	0.066	0.036	58.744	0.000	0.000	0.000	0.000	0.000	0.000
255	A	637	ASP	-1	-0.816	-0.933	58.161	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	638	GLY	0	-0.059	-0.026	57.943	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	639	ASN	0	-0.053	-0.017	55.762	0.000	0.000	0.000	0.000	0.000	0.000
258	A	640	LYS	1	0.853	0.966	53.715	0.031	0.031	0.000	0.000	0.000	0.000
259	A	641	LYS	1	0.914	0.950	49.705	0.038	0.038	0.000	0.000	0.000	0.000
260	A	642	GLU	-1	-0.897	-0.950	49.099	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	643	TYR	0	0.079	0.043	49.555	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	644	VAL	0	0.031	0.030	47.695	0.000	0.000	0.000	0.000	0.000	0.000
263	A	645	GLU	-1	-0.945	-0.962	43.005	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	646	LEU	0	-0.050	-0.043	45.504	0.000	0.000	0.000	0.000	0.000	0.000
265	A	647	TYR	0	0.041	0.014	47.102	0.001	0.001	0.000	0.000	0.000	0.000
266	A	648	THR	0	-0.025	-0.017	42.537	0.001	0.001	0.000	0.000	0.000	0.000
267	A	649	GLN	0	-0.119	-0.078	40.408	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	650	TRP	0	0.075	0.044	42.985	0.000	0.000	0.000	0.000	0.000	0.000
269	A	651	ARG	1	0.916	0.962	44.765	0.026	0.026	0.000	0.000	0.000	0.000
270	A	652	ILE	0	-0.031	-0.018	39.341	0.001	0.001	0.000	0.000	0.000	0.000
271	A	653	VAL	0	-0.020	-0.014	37.862	0.000	0.000	0.000	0.000	0.000	0.000
272	A	654	ASP	-1	-0.889	-0.941	40.294	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	655	ARG	1	0.805	0.896	42.632	0.022	0.022	0.000	0.000	0.000	0.000
274	A	656	VAL	0	0.006	0.002	39.263	0.003	0.003	0.000	0.000	0.000	0.000
275	A	657	GLN	0	0.019	0.007	39.531	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	658	GLU	-1	-0.973	-0.995	38.785	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	659	GLN	0	0.034	0.020	38.639	0.001	0.001	0.000	0.000	0.000	0.000
278	A	660	PHE	0	0.040	0.001	31.819	0.000	0.000	0.000	0.000	0.000	0.000
279	A	661	LYS	1	0.905	0.955	34.226	0.008	0.008	0.000	0.000	0.000	0.000
280	A	662	ALA	0	-0.001	-0.002	34.004	0.000	0.000	0.000	0.000	0.000	0.000
281	A	663	PHE	0	0.008	0.010	29.815	0.002	0.002	0.000	0.000	0.000	0.000
282	A	664	MET	0	-0.020	0.001	28.204	0.001	0.001	0.000	0.000	0.000	0.000
283	A	665	ASP	-1	-0.980	-0.969	28.790	0.002	0.002	0.000	0.000	0.000	0.000
284	A	666	GLY	0	0.001	0.012	29.355	0.005	0.005	0.000	0.000	0.000	0.000
285	A	667	PHE	0	-0.011	-0.015	23.375	0.002	0.002	0.000	0.000	0.000	0.000
286	A	668	ASN	0	0.019	-0.017	24.610	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	669	GLU	-1	-0.835	-0.856	24.385	0.026	0.026	0.000	0.000	0.000	0.000
288	A	670	LEU	0	-0.094	-0.051	21.442	0.014	0.014	0.000	0.000	0.000	0.000
289	A	671	ILE	0	-0.069	-0.032	19.160	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	672	PRO	0	0.018	0.008	18.345	0.001	0.001	0.000	0.000	0.000	0.000
291	A	673	GLU	-1	-0.736	-0.877	21.201	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	674	ASP	-1	-0.955	-0.987	20.903	-0.100	-0.100	0.000	0.000	0.000	0.000
293	A	675	LEU	0	-0.075	-0.037	15.625	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	676	VAL	0	0.027	0.009	19.075	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	677	THR	0	-0.011	-0.010	20.884	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	678	VAL	0	-0.075	-0.017	17.319	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	679	PHE	0	-0.070	-0.046	17.369	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	680	ASP	-1	-0.876	-0.944	22.394	-0.145	-0.145	0.000	0.000	0.000	0.000
299	A	681	GLU	-1	-0.840	-0.936	25.802	-0.097	-0.097	0.000	0.000	0.000	0.000
300	A	682	ARG	1	1.005	1.007	25.718	0.136	0.136	0.000	0.000	0.000	0.000
301	A	683	GLU	-1	-0.884	-0.958	22.155	-0.201	-0.201	0.000	0.000	0.000	0.000
302	A	684	LEU	0	-0.006	0.006	23.257	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	685	GLU	-1	-0.873	-0.948	24.431	-0.075	-0.075	0.000	0.000	0.000	0.000
304	A	686	LEU	0	-0.038	-0.019	23.173	0.002	0.002	0.000	0.000	0.000	0.000
305	A	687	LEU	0	-0.123	-0.055	18.175	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	688	ILE	0	-0.003	-0.018	21.786	0.006	0.006	0.000	0.000	0.000	0.000
307	A	689	GLY	0	0.060	0.030	24.211	0.010	0.010	0.000	0.000	0.000	0.000
308	A	690	GLY	0	-0.048	-0.002	23.809	0.006	0.006	0.000	0.000	0.000	0.000
309	A	691	ILE	0	-0.076	-0.046	24.635	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	692	ALA	0	-0.013	-0.001	27.163	0.004	0.004	0.000	0.000	0.000	0.000
311	A	693	GLU	-1	-0.877	-0.943	30.384	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	694	ILE	0	-0.071	-0.023	29.143	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	695	ASP	-1	-0.873	-0.944	29.480	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	696	ILE	0	0.021	-0.009	30.691	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	697	GLU	-1	-0.903	-0.967	32.595	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	698	ASP	-1	-0.853	-0.915	25.993	-0.115	-0.115	0.000	0.000	0.000	0.000
317	A	699	TRP	0	0.021	-0.012	27.635	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	700	LYS	1	0.909	0.956	28.908	0.055	0.055	0.000	0.000	0.000	0.000
319	A	701	LYS	1	0.910	0.956	27.831	0.092	0.092	0.000	0.000	0.000	0.000
320	A	702	HIS	0	-0.101	-0.028	23.082	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	703	THR	0	-0.026	-0.010	25.477	0.005	0.005	0.000	0.000	0.000	0.000
322	A	704	ASP	-1	-0.910	-0.948	23.614	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	705	TYR	0	0.087	0.038	27.185	0.008	0.008	0.000	0.000	0.000	0.000
324	A	706	ARG	1	0.894	0.942	26.945	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	707	GLY	0	0.020	0.011	31.175	0.003	0.003	0.000	0.000	0.000	0.000
326	A	708	TYR	0	-0.045	-0.029	33.951	0.002	0.002	0.000	0.000	0.000	0.000
327	A	709	GLN	0	-0.012	-0.009	34.092	0.001	0.001	0.000	0.000	0.000	0.000
328	A	710	GLU	-1	-0.924	-0.973	31.444	-0.043	-0.043	0.000	0.000	0.000	0.000
329	A	711	SER	0	-0.088	-0.042	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	712	ASP	-1	-0.795	-0.888	38.604	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	713	GLU	-1	-0.909	-0.970	40.518	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	714	VAL	0	0.010	0.019	39.103	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	715	ILE	0	0.031	0.027	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	716	GLN	0	0.009	-0.009	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	717	TRP	0	0.008	0.007	40.043	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	718	PHE	0	-0.006	-0.006	33.656	0.000	0.000	0.000	0.000	0.000	0.000
337	A	719	TRP	0	0.000	-0.021	31.167	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	720	LYS	1	0.898	0.989	37.787	0.024	0.024	0.000	0.000	0.000	0.000
339	A	721	ALA	0	0.019	0.013	40.058	0.000	0.000	0.000	0.000	0.000	0.000
340	A	722	VAL	0	0.009	0.008	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	723	SER	0	-0.097	-0.080	38.349	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	724	GLU	-1	-0.955	-0.985	40.095	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	725	TRP	0	-0.057	-0.013	37.606	0.001	0.001	0.000	0.000	0.000	0.000
344	A	726	ASP	-1	-0.765	-0.870	40.254	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	727	ASN	0	0.064	0.000	34.565	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	728	GLU	-1	-0.898	-0.953	36.367	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	729	GLN	0	-0.012	-0.012	37.616	0.001	0.001	0.000	0.000	0.000	0.000
348	A	730	ARG	1	0.854	0.943	34.529	0.043	0.043	0.000	0.000	0.000	0.000
349	A	731	ALA	0	0.008	-0.002	32.823	0.001	0.001	0.000	0.000	0.000	0.000
350	A	732	ARG	1	0.964	0.982	33.038	0.018	0.018	0.000	0.000	0.000	0.000
351	A	733	LEU	0	0.033	0.032	33.475	0.004	0.004	0.000	0.000	0.000	0.000
352	A	734	LEU	0	-0.008	0.005	28.400	0.003	0.003	0.000	0.000	0.000	0.000
353	A	735	GLN	0	-0.009	-0.009	29.733	0.006	0.006	0.000	0.000	0.000	0.000
354	A	736	PHE	0	0.002	0.015	31.248	0.005	0.005	0.000	0.000	0.000	0.000
355	A	737	THR	0	-0.052	-0.053	29.444	0.004	0.004	0.000	0.000	0.000	0.000
356	A	738	THR	0	-0.082	-0.056	25.263	0.005	0.005	0.000	0.000	0.000	0.000
357	A	739	GLY	0	0.013	0.015	26.171	0.006	0.006	0.000	0.000	0.000	0.000
358	A	740	THR	0	-0.037	-0.024	24.904	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	741	SER	0	0.011	0.007	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	742	ARG	1	0.901	0.967	25.496	0.046	0.046	0.000	0.000	0.000	0.000
361	A	743	ILE	0	0.015	0.007	24.045	0.002	0.002	0.000	0.000	0.000	0.000
362	A	744	PRO	0	0.010	0.008	19.465	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	745	VAL	0	0.091	0.046	20.888	0.001	0.001	0.000	0.000	0.000	0.000
364	A	746	ASN	0	-0.135	-0.080	17.592	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	747	GLY	0	0.045	0.036	20.607	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	748	PHE	0	0.029	-0.013	21.996	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	749	LYS	1	0.894	0.968	17.323	0.229	0.229	0.000	0.000	0.000	0.000
368	A	750	ASP	-1	-0.915	-0.982	15.697	-0.234	-0.234	0.000	0.000	0.000	0.000
369	A	751	LEU	0	0.003	0.031	18.267	0.001	0.001	0.000	0.000	0.000	0.000
370	A	752	GLN	0	-0.044	-0.034	15.226	0.021	0.021	0.000	0.000	0.000	0.000
371	A	753	GLY	0	0.026	0.010	18.178	0.007	0.007	0.000	0.000	0.000	0.000
372	A	754	SER	0	-0.093	-0.077	18.763	0.004	0.004	0.000	0.000	0.000	0.000
373	A	755	ASP	-1	-0.872	-0.882	16.068	0.089	0.089	0.000	0.000	0.000	0.000
374	A	756	GLY	0	0.049	0.005	13.939	0.026	0.026	0.000	0.000	0.000	0.000
375	A	757	PRO	0	-0.009	0.009	13.123	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	758	ARG	1	0.805	0.894	16.144	-0.027	-0.027	0.000	0.000	0.000	0.000
377	A	759	ARG	1	1.003	1.022	19.808	0.097	0.097	0.000	0.000	0.000	0.000
378	A	760	PHE	0	0.068	0.046	22.360	0.012	0.012	0.000	0.000	0.000	0.000
379	A	761	THR	0	-0.063	-0.041	25.316	0.000	0.000	0.000	0.000	0.000	0.000
380	A	762	ILE	0	0.029	0.026	27.773	0.006	0.006	0.000	0.000	0.000	0.000
381	A	763	GLU	-1	-0.941	-0.985	30.236	0.013	0.013	0.000	0.000	0.000	0.000
382	A	764	LYS	1	0.885	0.958	32.777	0.006	0.006	0.000	0.000	0.000	0.000
383	A	765	ALA	0	0.004	-0.004	35.471	0.003	0.003	0.000	0.000	0.000	0.000
384	A	766	GLY	0	-0.002	0.004	37.428	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	767	GLU	-1	-0.903	-0.966	40.291	0.011	0.011	0.000	0.000	0.000	0.000
386	A	768	VAL	0	0.040	0.020	43.722	0.000	0.000	0.000	0.000	0.000	0.000
387	A	769	GLN	0	-0.004	-0.025	45.787	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	770	GLN	0	-0.025	-0.011	42.199	0.001	0.001	0.000	0.000	0.000	0.000
389	A	771	LEU	0	0.058	0.048	41.023	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	772	PRO	0	0.001	0.004	37.571	0.003	0.003	0.000	0.000	0.000	0.000
391	A	773	LYS	1	0.877	0.952	35.473	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	774	SER	0	-0.001	-0.005	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	775	HIS	0	0.017	0.019	27.947	0.010	0.010	0.000	0.000	0.000	0.000
394	A	776	THR	0	0.089	0.061	27.032	0.003	0.003	0.000	0.000	0.000	0.000
395	A	777	CYS	0	-0.057	-0.021	22.969	0.000	0.000	0.000	0.000	0.000	0.000
396	A	778	PHE	0	-0.031	-0.045	21.850	0.003	0.003	0.000	0.000	0.000	0.000
397	A	779	ASN	0	-0.035	-0.007	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	780	ARG	1	0.900	0.972	25.618	-0.030	-0.030	0.000	0.000	0.000	0.000
399	A	781	VAL	0	0.045	0.003	28.356	0.004	0.004	0.000	0.000	0.000	0.000
400	A	782	ASP	-1	-0.900	-0.949	32.128	0.016	0.016	0.000	0.000	0.000	0.000
401	A	783	LEU	0	0.030	0.010	34.513	0.001	0.001	0.000	0.000	0.000	0.000
402	A	784	PRO	0	0.003	0.016	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	785	GLN	0	0.001	-0.014	40.360	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	786	TYR	0	-0.054	-0.060	41.079	0.000	0.000	0.000	0.000	0.000	0.000
405	A	787	VAL	0	-0.003	-0.005	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	788	ASP	-1	-0.860	-0.929	48.095	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	789	TYR	0	0.005	-0.006	44.216	0.000	0.000	0.000	0.000	0.000	0.000
408	A	790	ASP	-1	-0.891	-0.947	46.690	-0.012	-0.012	0.000	0.000	0.000	0.000
409	A	791	SER	0	-0.071	-0.038	48.452	0.001	0.001	0.000	0.000	0.000	0.000
410	A	792	MET	0	0.011	0.001	41.305	0.001	0.001	0.000	0.000	0.000	0.000
411	A	793	LYS	1	0.932	0.971	43.461	0.017	0.017	0.000	0.000	0.000	0.000
412	A	794	GLN	0	0.026	0.046	44.541	0.001	0.001	0.000	0.000	0.000	0.000
413	A	795	LYS	1	0.855	0.958	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	796	LEU	0	0.005	-0.013	37.477	0.002	0.002	0.000	0.000	0.000	0.000
415	A	797	THR	0	-0.017	-0.032	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	798	LEU	0	-0.022	0.005	42.134	0.000	0.000	0.000	0.000	0.000	0.000
417	A	799	ALA	0	0.035	0.025	38.838	0.002	0.002	0.000	0.000	0.000	0.000
418	A	800	VAL	0	0.005	0.057	36.538	0.002	0.002	0.000	0.000	0.000	0.000
419	A	801	GLU	-1	-0.941	-0.988	38.901	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	802	GLU	-1	-1.005	-1.001	42.061	0.010	0.010	0.000	0.000	0.000	0.000
421	A	803	THR	0	-0.119	-0.109	36.450	0.002	0.002	0.000	0.000	0.000	0.000
422	A	804	ILE	0	-0.022	-0.010	33.369	0.002	0.002	0.000	0.000	0.000	0.000
423	A	805	GLY	0	0.038	0.054	37.767	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	806	PHE	0	-0.050	-0.035	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000

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