FMO DATABASE

FMODB ID: J2LL9

Calculation Name: 4LZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAX3

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	446
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8000025.824978
FMO2-HF: Nuclear repulsion	7828214.058881
FMO2-HF: Total energy	-171811.766097
FMO2-MP2: Total energy	-172305.186473

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-11.179	-10.299	6.061	0.0050000000000001	-6.949	0.008

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.001

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	5	GLN	0	0.020	0.022	3.840	-1.874	0.137	-0.023	-1.087	-0.901	0.004
4	A	6	GLN	0	0.017	0.011	6.671	0.647	0.647	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.056	0.014	7.928	-0.231	-0.231	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.891	-0.937	11.440	0.394	0.394	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.879	0.951	14.190	-0.336	-0.336	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.024	-0.004	14.193	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.028	0.018	11.881	0.058	0.058	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.007	-0.030	12.768	0.018	0.018	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.770	-0.878	15.827	0.919	0.919	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.002	0.014	17.748	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.008	-0.028	20.046	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.001	-0.001	21.993	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.951	0.961	24.190	-0.306	-0.306	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.022	0.044	17.546	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.074	0.032	21.726	0.007	0.007	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.900	0.973	24.146	-0.348	-0.348	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.007	-0.014	23.189	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.006	0.000	18.669	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.033	-0.021	23.319	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.006	-0.014	26.416	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.038	0.010	24.234	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.023	0.023	25.850	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.065	-0.012	27.427	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.056	0.033	30.245	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.054	0.033	30.090	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.057	-0.024	29.955	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.033	-0.011	31.615	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.029	-0.022	33.839	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.018	-0.005	32.739	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.011	-0.009	35.204	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.027	-0.017	37.463	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.029	-0.045	37.395	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.092	0.047	39.305	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.073	0.044	41.043	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.053	-0.026	42.110	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.856	-0.895	42.548	0.136	0.136	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.049	-0.037	43.667	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.038	-0.011	46.186	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.023	0.005	45.353	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.022	-0.017	44.809	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.096	-0.057	49.350	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.048	-0.018	52.085	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.041	0.000	52.370	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.050	-0.024	50.820	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.062	0.043	54.012	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.018	-0.018	53.247	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.774	-0.885	52.987	0.101	0.101	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.036	0.020	50.808	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.007	0.007	48.593	0.007	0.007	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.018	0.012	48.131	0.008	0.008	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.078	0.044	48.168	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.009	-0.001	43.136	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.075	-0.027	43.705	0.012	0.012	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.009	0.000	44.587	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.011	-0.010	42.745	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.054	0.000	37.090	0.014	0.014	0.000	0.000	0.000	0.000
59	A	61	PRO	0	-0.041	-0.016	38.633	0.011	0.011	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.013	0.019	37.982	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.014	0.012	32.964	0.012	0.012	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.072	-0.048	33.250	0.025	0.025	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.020	0.012	33.332	0.024	0.024	0.000	0.000	0.000	0.000
64	A	66	MET	0	0.013	0.022	31.763	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.057	-0.025	28.860	0.037	0.037	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.016	0.028	28.373	0.038	0.038	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.012	0.020	26.932	0.044	0.044	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.001	-0.018	25.051	0.042	0.042	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.080	0.051	23.946	0.044	0.044	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.037	-0.020	23.547	0.063	0.063	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.042	-0.030	21.297	0.075	0.075	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.009	0.016	19.796	0.075	0.075	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.023	-0.029	19.210	0.110	0.110	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.005	-0.005	18.725	0.100	0.100	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.028	0.012	15.621	0.145	0.145	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.001	-0.055	14.660	0.218	0.218	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.009	-0.023	14.846	0.137	0.137	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.051	-0.025	11.808	0.118	0.118	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.072	-0.050	10.400	0.344	0.344	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.041	0.052	11.033	0.122	0.122	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.861	0.928	11.384	-1.756	-1.756	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.775	0.847	7.512	-2.204	-2.204	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.029	0.009	6.037	0.726	0.726	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.017	0.038	7.393	-0.476	-0.476	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.843	-0.899	8.197	2.898	2.898	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.861	0.926	3.334	-2.549	-2.198	0.011	-0.061	-0.302	0.000
87	A	89	ARG	1	0.919	0.936	3.078	-0.465	1.261	0.286	-0.650	-1.363	-0.003
88	A	90	GLY	0	0.014	0.030	2.500	1.865	1.220	4.403	-1.416	-2.343	0.007
89	A	91	GLU	-1	-0.847	-0.934	2.565	-5.093	-7.908	1.377	3.282	-1.844	0.000
90	A	92	GLU	-1	-0.885	-0.954	3.963	0.890	1.142	0.007	-0.063	-0.196	0.000
91	A	93	ALA	0	0.011	0.002	6.392	-1.151	-1.151	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.006	-0.028	6.834	-0.609	-0.609	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.071	-0.021	8.137	-0.456	-0.456	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.039	0.004	10.068	-0.313	-0.313	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.066	0.033	12.324	-0.241	-0.241	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.070	0.032	13.483	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.013	-0.048	13.788	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.067	-0.016	15.883	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.003	-0.007	17.562	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.042	0.003	18.763	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.060	0.014	20.706	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.033	0.021	20.817	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.013	-0.004	22.832	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.048	-0.002	24.811	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.044	0.001	26.683	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.081	-0.070	27.030	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.047	0.036	29.578	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.001	0.016	30.255	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.001	0.009	32.881	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.048	0.024	34.107	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.031	-0.037	34.754	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.070	-0.045	37.048	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.066	0.044	38.510	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.011	0.001	40.303	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.079	-0.050	41.224	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.021	-0.015	39.357	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.034	0.039	41.625	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.064	0.027	43.617	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.031	-0.020	45.740	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.014	-0.007	43.754	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.039	0.006	44.966	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	GLN	0	0.020	0.009	46.852	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.086	-0.021	47.551	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.034	-0.063	48.214	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.029	-0.002	50.441	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.020	0.030	52.441	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.045	0.028	53.315	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.026	-0.013	54.676	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.057	0.023	55.446	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.057	0.000	51.295	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.018	-0.010	49.955	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.042	0.031	49.970	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	TYR	0	0.022	0.007	49.890	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.014	-0.002	46.229	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.064	-0.044	45.210	0.007	0.007	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.889	-0.948	45.294	0.100	0.100	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.062	-0.034	40.666	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.001	-0.027	39.489	0.006	0.006	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.017	0.005	40.384	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.042	0.017	40.290	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.009	0.014	36.126	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.007	0.013	35.675	0.014	0.014	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.041	0.034	35.480	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.025	-0.009	34.334	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.013	-0.077	31.760	0.014	0.014	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.048	-0.015	28.485	0.022	0.022	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.009	-0.009	28.414	0.023	0.023	0.000	0.000	0.000	0.000
148	A	150	PHE	0	0.044	0.025	28.382	0.025	0.025	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.033	0.025	26.224	0.028	0.028	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.019	0.022	21.083	0.048	0.048	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.033	0.006	23.375	0.048	0.048	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.010	-0.029	25.270	0.012	0.012	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.030	0.021	20.765	0.051	0.051	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.057	0.025	20.014	0.054	0.054	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.042	0.031	20.081	0.076	0.076	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.073	-0.046	20.031	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.067	0.027	13.959	0.084	0.084	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.003	0.026	16.268	0.112	0.112	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.829	0.913	17.649	-0.509	-0.509	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.121	-0.004	14.877	0.082	0.082	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.882	-0.913	12.312	1.070	1.070	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.002	-0.012	13.649	0.014	0.014	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.012	-0.003	16.151	-0.124	-0.124	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.056	0.028	18.717	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.015	-0.018	21.607	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.052	0.012	19.787	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.054	0.023	22.296	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	170	MET	0	-0.005	0.033	23.810	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.012	0.004	26.061	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.053	-0.040	23.709	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.068	-0.040	26.867	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.040	0.004	29.771	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.020	0.023	30.168	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.051	0.026	30.547	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.027	0.015	33.606	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.005	0.002	35.008	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.015	0.000	34.763	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.057	-0.052	36.883	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.004	0.026	38.833	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.033	-0.020	40.545	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.042	0.007	40.016	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.783	-0.919	42.231	0.122	0.122	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.054	-0.033	44.343	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.037	0.014	45.207	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.015	-0.027	42.666	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.015	0.006	47.076	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.046	-0.022	48.958	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.002	0.013	50.437	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.083	-0.036	48.540	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	ASN	0	0.034	0.011	52.059	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.051	-0.024	48.419	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.106	0.057	48.722	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.069	0.025	46.155	0.004	0.004	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.025	-0.016	45.629	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.027	-0.009	45.588	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.058	0.041	43.821	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.060	-0.016	40.851	0.007	0.007	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.057	-0.029	39.847	0.006	0.006	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.073	0.044	40.721	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	THR	0	-0.005	-0.025	36.440	0.007	0.007	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.015	-0.005	35.284	0.015	0.015	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.019	0.000	34.786	0.005	0.005	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.028	0.011	34.951	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	GLN	0	0.010	-0.025	30.011	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.001	0.025	30.390	0.010	0.010	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.010	-0.022	30.315	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.041	0.016	27.902	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.005	-0.008	25.457	0.007	0.007	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.000	0.002	25.527	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.015	-0.015	25.318	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.002	-0.017	20.912	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.005	0.017	21.032	0.020	0.020	0.000	0.000	0.000	0.000
213	A	215	ARG	1	1.036	1.005	20.838	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.022	0.001	19.537	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.021	-0.037	16.278	0.089	0.089	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.103	-0.045	16.425	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.020	-0.003	18.377	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.032	0.034	18.309	0.030	0.030	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.837	0.937	14.137	0.061	0.061	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.019	-0.011	15.199	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.053	-0.061	12.575	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.016	-0.002	6.726	0.127	0.127	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.056	-0.008	7.026	0.038	0.038	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.078	0.056	9.013	0.181	0.181	0.000	0.000	0.000	0.000
225	A	227	HIS	0	-0.031	-0.018	10.138	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	228	TRP	0	-0.007	-0.019	12.884	0.085	0.085	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.004	0.007	16.326	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.836	-0.917	16.355	-0.159	-0.159	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.127	-0.032	10.239	0.043	0.043	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.925	1.003	13.116	-0.092	-0.092	0.000	0.000	0.000	0.000
231	A	233	MET	0	0.036	0.011	15.201	-0.089	-0.089	0.000	0.000	0.000	0.000
232	A	234	LYS	1	1.003	0.980	17.653	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.022	0.018	15.651	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.006	0.007	15.615	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.038	0.004	12.410	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.018	0.037	15.838	0.011	0.011	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.981	0.972	18.994	-0.489	-0.489	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.783	-0.882	13.772	1.572	1.572	0.000	0.000	0.000	0.000
239	A	241	VAL	0	-0.008	0.013	16.306	0.033	0.033	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.006	-0.007	18.849	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.032	-0.009	19.641	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.033	-0.010	17.920	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.029	-0.010	21.104	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.000	0.015	23.527	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.042	0.001	25.252	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.054	0.027	24.716	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.004	-0.019	26.794	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.053	0.049	29.057	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	251	GLN	0	0.026	0.024	28.795	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	GLN	0	0.005	0.018	30.632	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.016	-0.026	32.914	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.068	-0.044	34.579	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.015	0.013	36.350	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	256	SER	0	0.015	-0.008	36.011	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.048	0.013	38.032	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.021	0.002	39.891	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.025	-0.031	39.595	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.059	0.042	40.755	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.003	0.023	44.153	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.002	-0.002	44.381	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	263	ASN	0	0.018	0.009	44.653	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.008	-0.020	47.944	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.079	-0.043	49.023	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.065	-0.032	51.235	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.002	0.030	51.130	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.907	0.943	53.995	-0.118	-0.118	0.000	0.000	0.000	0.000
267	A	269	PHE	0	-0.031	0.010	56.452	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.024	-0.003	56.455	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.037	-0.039	55.274	0.003	0.003	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.802	-0.905	53.913	0.107	0.107	0.000	0.000	0.000	0.000
271	A	273	PHE	0	-0.020	-0.016	53.898	0.004	0.004	0.000	0.000	0.000	0.000
272	A	274	TYR	0	0.049	0.025	54.109	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.040	0.026	48.745	0.006	0.006	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.006	-0.002	49.112	0.007	0.007	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.029	-0.017	50.305	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.058	0.043	46.460	0.006	0.006	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.021	0.003	45.240	0.006	0.006	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.002	-0.009	44.847	0.010	0.010	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.036	-0.004	45.708	0.005	0.005	0.000	0.000	0.000	0.000
280	A	282	GLN	0	0.027	0.009	41.567	0.004	0.004	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.851	0.919	40.494	-0.153	-0.153	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.043	0.027	41.514	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	MET	0	0.024	0.017	39.985	0.005	0.005	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.017	-0.016	35.664	0.010	0.010	0.000	0.000	0.000	0.000
285	A	287	PHE	0	0.016	0.023	36.559	0.015	0.015	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.007	-0.009	37.428	0.010	0.010	0.000	0.000	0.000	0.000
287	A	289	MET	0	-0.001	0.012	35.244	0.011	0.011	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.045	-0.003	32.407	0.020	0.020	0.000	0.000	0.000	0.000
289	A	291	PRO	0	0.010	0.020	32.370	0.023	0.023	0.000	0.000	0.000	0.000
290	A	292	MET	0	0.030	0.039	32.311	0.020	0.020	0.000	0.000	0.000	0.000
291	A	293	MET	0	0.018	0.013	30.257	0.029	0.029	0.000	0.000	0.000	0.000
292	A	294	GLY	0	-0.001	-0.026	28.142	0.038	0.038	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.009	-0.019	27.000	0.030	0.030	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.008	-0.008	24.398	0.038	0.038	0.000	0.000	0.000	0.000
295	A	297	GLN	0	-0.019	-0.036	23.655	0.042	0.042	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.016	0.031	22.324	0.037	0.037	0.000	0.000	0.000	0.000
297	A	299	MET	0	-0.047	-0.038	20.931	0.062	0.062	0.000	0.000	0.000	0.000
298	A	300	GLN	0	-0.050	-0.016	19.615	0.007	0.007	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.069	0.036	15.864	0.089	0.089	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.052	0.066	15.736	0.111	0.111	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.115	-0.051	16.763	0.077	0.077	0.000	0.000	0.000	0.000
302	A	304	GLY	0	-0.033	-0.055	15.378	0.008	0.008	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.030	0.035	11.119	0.179	0.179	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.023	-0.060	12.397	0.116	0.116	0.000	0.000	0.000	0.000
305	A	307	TYR	0	-0.025	-0.006	15.029	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.031	-0.004	11.730	0.144	0.144	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.007	-0.029	11.155	-0.204	-0.204	0.000	0.000	0.000	0.000
308	A	310	LYS	1	0.903	0.974	10.243	-1.577	-1.577	0.000	0.000	0.000	0.000
309	A	311	GLN	0	0.073	0.046	13.690	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.079	0.030	16.163	-0.126	-0.126	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.061	-0.036	19.456	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	314	ARG	1	0.877	0.929	19.241	-0.543	-0.543	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.059	0.042	18.353	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.901	0.953	21.112	-0.567	-0.567	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.842	-0.898	23.654	0.427	0.427	0.000	0.000	0.000	0.000
316	A	318	THR	0	0.017	0.011	21.862	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	319	VAL	0	0.003	0.006	23.359	-0.043	-0.043	0.000	0.000	0.000	0.000
318	A	320	MET	0	-0.049	-0.012	25.683	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.018	-0.005	26.871	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.009	-0.017	27.336	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.037	0.011	28.139	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.960	0.987	31.128	-0.294	-0.294	0.000	0.000	0.000	0.000
323	A	325	VAL	0	-0.066	-0.036	29.838	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.093	0.039	31.641	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	327	THR	0	0.003	-0.025	33.445	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	328	ILE	0	-0.026	-0.011	36.063	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	329	PHE	0	-0.044	-0.032	33.094	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	330	SER	0	-0.010	-0.006	37.499	0.005	0.005	0.000	0.000	0.000	0.000
329	A	331	ILE	0	-0.023	-0.027	38.905	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	332	GLY	0	-0.019	0.014	40.557	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	333	ILE	0	0.018	0.008	37.386	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	334	PHE	0	-0.006	-0.025	41.825	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	335	ALA	0	0.065	0.043	44.275	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	336	LEU	0	-0.006	0.008	44.983	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.017	-0.006	43.915	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	338	MET	0	-0.071	-0.037	46.861	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.047	-0.020	49.741	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	340	PHE	0	-0.003	-0.012	49.658	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	341	PRO	0	0.014	0.030	51.161	0.002	0.002	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.774	-0.890	52.091	0.108	0.108	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.030	-0.034	52.574	0.001	0.001	0.000	0.000	0.000	0.000
342	A	344	LEU	0	0.008	0.019	47.468	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.034	-0.015	51.301	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.821	0.900	54.112	-0.112	-0.112	0.000	0.000	0.000	0.000
345	A	347	VAL	0	-0.023	0.001	50.480	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.012	-0.010	51.682	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	THR	0	-0.023	-0.020	55.231	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	350	ALA	0	0.036	0.023	58.680	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	351	ASP	-1	-0.897	-0.931	61.188	0.089	0.089	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.914	0.930	62.169	-0.078	-0.078	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.896	-0.964	62.969	0.098	0.098	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.044	0.022	57.609	0.004	0.004	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.052	-0.009	57.844	0.005	0.005	0.000	0.000	0.000	0.000
354	A	356	GLN	0	-0.034	-0.009	59.140	0.002	0.002	0.000	0.000	0.000	0.000
355	A	357	ALA	0	0.064	0.016	58.541	0.004	0.004	0.000	0.000	0.000	0.000
356	A	358	GLY	0	-0.008	-0.004	56.002	0.005	0.005	0.000	0.000	0.000	0.000
357	A	359	VAL	0	-0.032	-0.022	53.649	0.005	0.005	0.000	0.000	0.000	0.000
358	A	360	SER	0	0.016	0.022	55.047	0.003	0.003	0.000	0.000	0.000	0.000
359	A	361	ALA	0	-0.024	-0.002	52.289	0.004	0.004	0.000	0.000	0.000	0.000
360	A	362	MET	0	-0.048	-0.042	50.139	0.008	0.008	0.000	0.000	0.000	0.000
361	A	363	HIS	0	0.098	0.069	50.521	0.005	0.005	0.000	0.000	0.000	0.000
362	A	364	ILE	0	-0.013	-0.010	50.504	0.007	0.007	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.011	0.022	46.671	0.003	0.003	0.000	0.000	0.000	0.000
364	A	366	PHE	0	0.050	0.005	43.905	0.010	0.010	0.000	0.000	0.000	0.000
365	A	367	CYS	0	0.029	0.030	45.758	0.006	0.006	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.044	-0.004	42.233	0.001	0.001	0.000	0.000	0.000	0.000
367	A	369	THR	0	0.021	-0.001	40.878	0.012	0.012	0.000	0.000	0.000	0.000
368	A	370	PHE	0	-0.008	0.014	40.111	0.015	0.015	0.000	0.000	0.000	0.000
369	A	371	LEU	0	-0.021	-0.021	39.961	0.009	0.009	0.000	0.000	0.000	0.000
370	A	372	ILE	0	-0.024	-0.013	36.272	0.018	0.018	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.055	0.021	35.053	0.017	0.017	0.000	0.000	0.000	0.000
372	A	374	ALA	0	0.032	0.008	32.577	0.023	0.023	0.000	0.000	0.000	0.000
373	A	375	GLN	0	-0.003	-0.021	32.209	0.018	0.018	0.000	0.000	0.000	0.000
374	A	376	ILE	0	-0.029	-0.004	31.192	0.005	0.005	0.000	0.000	0.000	0.000
375	A	377	VAL	0	-0.080	-0.038	27.610	0.030	0.030	0.000	0.000	0.000	0.000
376	A	378	ALA	0	0.007	0.001	27.561	0.046	0.046	0.000	0.000	0.000	0.000
377	A	379	GLY	0	0.038	0.023	27.643	0.028	0.028	0.000	0.000	0.000	0.000
378	A	380	GLY	0	0.052	0.016	24.746	0.026	0.026	0.000	0.000	0.000	0.000
379	A	381	LEU	0	-0.074	-0.030	22.699	0.089	0.089	0.000	0.000	0.000	0.000
380	A	382	TYR	0	0.005	-0.021	23.670	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.098	-0.069	22.171	0.037	0.037	0.000	0.000	0.000	0.000
382	A	384	SER	0	-0.006	-0.003	18.633	0.060	0.060	0.000	0.000	0.000	0.000
383	A	385	LEU	0	-0.052	-0.022	17.450	0.163	0.163	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.064	0.024	17.482	-0.091	-0.091	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.929	0.973	18.662	-0.842	-0.842	0.000	0.000	0.000	0.000
386	A	388	PRO	0	0.053	0.054	21.406	-0.062	-0.062	0.000	0.000	0.000	0.000
387	A	389	LYS	1	0.907	0.930	22.653	-0.706	-0.706	0.000	0.000	0.000	0.000
388	A	390	GLN	0	-0.012	-0.028	26.160	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	391	ALA	0	0.041	0.037	26.596	-0.025	-0.025	0.000	0.000	0.000	0.000
390	A	392	LEU	0	0.018	0.004	27.930	-0.031	-0.031	0.000	0.000	0.000	0.000
391	A	393	ILE	0	-0.036	-0.024	29.736	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.034	0.029	30.568	-0.020	-0.020	0.000	0.000	0.000	0.000
393	A	395	SER	0	-0.054	-0.003	31.429	-0.029	-0.029	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.030	-0.001	33.289	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	397	SER	0	-0.014	-0.023	35.701	-0.020	-0.020	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.863	0.902	35.974	-0.294	-0.294	0.000	0.000	0.000	0.000
397	A	399	GLN	0	-0.067	-0.032	34.816	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	400	ILE	0	0.030	0.010	37.984	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	401	ILE	0	-0.021	-0.012	39.073	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	402	PHE	0	0.041	0.013	39.595	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	403	LEU	0	0.004	0.033	42.259	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	404	ILE	0	0.048	0.022	43.176	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	405	PRO	0	-0.023	-0.018	44.660	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	406	LEU	0	0.029	0.018	47.200	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	407	VAL	0	0.010	0.001	47.657	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	408	LEU	0	-0.067	-0.044	48.469	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	409	ILE	0	-0.037	-0.016	50.607	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	410	LEU	0	-0.007	0.023	52.014	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	411	PRO	0	-0.013	-0.008	52.943	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	412	HIS	0	-0.051	0.012	55.576	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	413	ILE	0	-0.033	-0.041	57.502	0.000	0.000	0.000	0.000	0.000	0.000
412	A	414	PHE	0	0.073	0.058	57.150	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.004	0.010	58.255	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	416	LEU	0	0.014	0.013	55.348	0.005	0.005	0.000	0.000	0.000	0.000
415	A	417	SER	0	-0.012	-0.019	55.774	0.005	0.005	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.038	-0.040	53.734	0.005	0.005	0.000	0.000	0.000	0.000
417	A	419	VAL	0	-0.010	-0.002	51.099	0.005	0.005	0.000	0.000	0.000	0.000
418	A	420	TRP	0	-0.003	-0.026	50.501	0.006	0.006	0.000	0.000	0.000	0.000
419	A	421	TRP	0	0.037	0.012	50.308	0.008	0.008	0.000	0.000	0.000	0.000
420	A	422	ALA	0	0.022	0.023	48.861	0.006	0.006	0.000	0.000	0.000	0.000
421	A	423	PHE	0	-0.009	-0.015	44.470	0.010	0.010	0.000	0.000	0.000	0.000
422	A	424	PRO	0	-0.012	-0.014	45.875	0.008	0.008	0.000	0.000	0.000	0.000
423	A	425	ILE	0	-0.002	-0.005	46.326	0.005	0.005	0.000	0.000	0.000	0.000
424	A	426	ALA	0	0.018	0.025	43.554	0.007	0.007	0.000	0.000	0.000	0.000
425	A	427	ASP	-1	-0.754	-0.867	39.835	0.269	0.269	0.000	0.000	0.000	0.000
426	A	428	VAL	0	0.039	0.039	40.959	0.014	0.014	0.000	0.000	0.000	0.000
427	A	429	LEU	0	0.030	0.039	40.720	0.009	0.009	0.000	0.000	0.000	0.000
428	A	430	SER	0	0.042	0.024	37.743	0.013	0.013	0.000	0.000	0.000	0.000
429	A	431	PHE	0	-0.033	-0.023	37.460	0.021	0.021	0.000	0.000	0.000	0.000
430	A	432	ILE	0	0.036	-0.002	38.022	0.012	0.012	0.000	0.000	0.000	0.000
431	A	433	LEU	0	-0.027	-0.009	35.413	0.011	0.011	0.000	0.000	0.000	0.000
432	A	434	THR	0	0.013	-0.010	33.037	0.023	0.023	0.000	0.000	0.000	0.000
433	A	435	VAL	0	-0.079	-0.021	34.190	0.018	0.018	0.000	0.000	0.000	0.000
434	A	436	VAL	0	0.051	0.014	34.956	0.017	0.017	0.000	0.000	0.000	0.000
435	A	437	LEU	0	-0.085	-0.045	31.386	0.014	0.014	0.000	0.000	0.000	0.000
436	A	438	LEU	0	0.001	0.003	29.429	0.031	0.031	0.000	0.000	0.000	0.000
437	A	439	TYR	0	-0.097	-0.046	31.258	0.009	0.009	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.955	0.991	31.055	-0.382	-0.382	0.000	0.000	0.000	0.000
439	A	441	ASP	-1	-0.763	-0.858	27.208	0.536	0.536	0.000	0.000	0.000	0.000
440	A	442	ARG	1	0.975	1.019	29.079	-0.309	-0.309	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.145	-0.113	24.854	0.000	0.000	0.000	0.000	0.000	0.000
442	A	444	VAL	0	0.092	0.059	24.326	0.050	0.050	0.000	0.000	0.000	0.000
443	A	445	PHE	0	0.035	0.001	25.176	0.009	0.009	0.000	0.000	0.000	0.000
444	A	446	PHE	0	-0.004	-0.005	22.857	-0.031	-0.031	0.000	0.000	0.000	0.000
445	A	447	LEU	0	-0.024	-0.015	27.693	0.000	0.000	0.000	0.000	0.000	0.000
446	A	448	LYS	1	1.008	1.023	29.863	-0.295	-0.295	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)