FMO DATABASE

FMODB ID: 3799L

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	446
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7992250.361648
FMO2-HF: Nuclear repulsion	7820431.504276
FMO2-HF: Total energy	-171818.857372
FMO2-MP2: Total energy	-172310.886852

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.
-22.755	-18.549	9.372	-5.527	-8.049	0.016

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 : 0.026 / q_NPA : 0.012

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	0.038	0.026	3.887	-1.024	0.727	-0.016	-0.885	-0.850	0.003
4	A	6	GLN	0	0.023	0.018	6.881	0.715	0.715	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.016	0.004	8.184	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.825	-0.891	11.749	0.394	0.394	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.846	0.926	14.562	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.029	-0.012	14.244	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.002	0.031	12.148	0.003	0.003	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.006	-0.018	13.066	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.786	-0.860	15.962	0.756	0.756	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.010	-0.003	18.109	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.037	0.008	20.611	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.049	0.009	22.389	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.957	0.956	24.797	-0.213	-0.213	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.012	0.020	17.767	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.073	0.030	21.820	0.014	0.014	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.889	0.968	23.959	-0.333	-0.333	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.021	0.002	22.749	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.001	0.006	18.363	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.037	-0.030	22.910	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.029	0.006	26.287	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.014	-0.002	24.215	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.008	0.007	25.176	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.047	-0.010	26.977	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.040	0.023	30.328	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.026	0.006	29.256	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.018	-0.006	30.012	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.006	-0.003	31.595	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.013	0.005	33.604	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	33	MET	0	0.007	-0.001	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.019	-0.013	34.630	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.014	-0.009	37.060	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.040	-0.043	36.610	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.001	0.013	38.558	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.023	0.002	40.314	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.009	-0.014	42.035	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.784	-0.872	41.990	0.166	0.166	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.042	-0.029	43.229	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.022	0.011	45.743	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.031	0.007	44.594	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.016	-0.009	44.751	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.086	-0.057	49.077	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.050	-0.020	51.745	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.010	0.007	51.628	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.065	-0.029	50.539	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.056	0.040	53.662	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.003	-0.028	52.744	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.752	-0.849	52.460	0.121	0.121	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.053	0.024	50.637	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.021	-0.003	47.804	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.009	0.009	47.637	0.010	0.010	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.055	0.035	48.006	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.016	-0.015	42.759	0.009	0.009	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.076	-0.051	43.372	0.015	0.015	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.019	-0.013	44.088	0.011	0.011	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.028	0.013	42.319	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.002	0.003	36.770	0.017	0.017	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.000	-0.007	38.455	0.019	0.019	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.037	0.029	38.003	0.018	0.018	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.013	0.016	32.982	0.019	0.019	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.026	-0.032	33.084	0.033	0.033	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.010	0.014	33.347	0.029	0.029	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.016	0.024	31.943	0.024	0.024	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.033	-0.010	27.952	0.042	0.042	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.048	-0.033	28.715	0.045	0.045	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.023	0.014	26.234	0.048	0.048	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.022	0.008	25.173	0.055	0.055	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.046	0.027	24.010	0.055	0.055	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.050	-0.008	23.756	0.064	0.064	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.023	-0.015	21.197	0.093	0.093	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.031	0.013	19.590	0.111	0.111	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.006	-0.005	19.049	0.121	0.121	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.022	0.018	18.960	0.101	0.101	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.026	0.000	15.641	0.174	0.174	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.016	-0.014	14.495	0.248	0.248	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.009	-0.013	14.677	0.182	0.182	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.039	-0.021	11.795	0.185	0.185	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.006	-0.007	10.036	0.480	0.480	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.013	-0.004	9.712	0.400	0.400	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.850	0.906	10.801	-2.026	-2.026	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.751	0.848	7.440	-3.011	-3.011	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.015	0.009	5.456	1.642	1.642	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.021	0.014	7.212	-0.345	-0.345	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.816	-0.871	8.246	2.881	2.881	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.873	0.950	3.692	-1.151	-0.892	0.002	-0.044	-0.216	0.000
87	A	89	ARG	1	0.816	0.880	2.799	-3.652	-1.025	0.576	-1.273	-1.930	-0.009
88	A	90	GLY	0	0.045	0.006	2.316	0.677	1.110	2.530	-1.153	-1.810	0.001
89	A	91	GLU	-1	-0.777	-0.874	2.162	-12.261	-13.586	6.266	-2.021	-2.919	0.020
90	A	92	GLU	-1	-0.864	-0.925	3.878	0.299	0.760	0.014	-0.151	-0.324	0.001
91	A	93	ALA	0	0.006	0.002	5.966	-1.788	-1.788	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.009	-0.022	6.907	-1.215	-1.215	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.059	-0.032	8.133	-0.791	-0.791	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.011	0.010	10.121	-0.473	-0.473	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.028	0.018	11.719	-0.351	-0.351	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.049	0.021	12.967	-0.224	-0.224	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.011	-0.043	13.634	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.032	0.002	15.890	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.030	0.013	17.733	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.071	-0.035	18.486	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.028	0.013	20.710	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.032	0.027	20.755	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.020	0.022	23.069	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.015	-0.004	25.146	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.019	-0.004	26.186	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.027	-0.042	27.308	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.014	0.021	29.792	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.005	0.002	30.596	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.013	0.013	32.573	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.015	0.021	34.057	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.013	-0.004	35.006	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.076	-0.040	37.043	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.051	0.019	38.626	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.031	-0.011	40.544	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.048	-0.024	41.180	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.019	-0.029	39.227	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.023	0.018	41.277	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.062	0.028	43.592	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.005	-0.015	46.038	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.003	-0.005	43.341	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.033	-0.005	45.136	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.007	-0.004	46.478	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.059	-0.030	47.273	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.066	-0.040	48.001	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.023	0.018	50.238	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.042	0.029	52.590	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.007	-0.004	53.448	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.024	-0.010	54.697	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.064	0.029	55.070	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.032	0.006	51.058	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.002	0.001	49.409	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.028	0.027	50.027	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	TYR	0	0.019	-0.017	49.498	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.005	0.000	46.292	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.058	-0.045	45.104	0.010	0.010	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.878	-0.946	45.170	0.132	0.132	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.016	-0.013	40.291	0.007	0.007	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.000	-0.018	39.009	0.008	0.008	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.012	0.003	40.160	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.030	0.007	40.411	0.006	0.006	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.005	0.008	36.142	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.009	-0.002	35.646	0.018	0.018	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.009	0.034	35.447	0.009	0.009	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.033	-0.009	34.041	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.009	-0.049	31.674	0.017	0.017	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.007	0.004	27.897	0.028	0.028	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.012	0.007	27.845	0.032	0.032	0.000	0.000	0.000	0.000
148	A	150	PHE	0	0.030	0.016	28.514	0.025	0.025	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.011	-0.011	26.139	0.032	0.032	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.010	0.004	21.371	0.061	0.061	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.032	0.019	23.392	0.049	0.049	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.005	-0.016	24.429	0.029	0.029	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.022	0.008	20.946	0.048	0.048	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.006	0.003	19.553	0.086	0.086	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.067	0.042	19.653	0.056	0.056	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.035	-0.013	19.388	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.006	-0.002	13.799	0.083	0.083	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.024	0.030	15.664	0.113	0.113	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.835	0.908	17.171	-0.529	-0.529	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.119	-0.056	14.515	0.081	0.081	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.814	-0.885	12.201	1.108	1.108	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.022	0.009	13.108	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.014	-0.006	16.035	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.031	0.003	18.071	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.017	-0.012	21.330	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.056	0.019	19.674	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.013	0.005	21.582	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	170	MET	0	0.008	0.031	23.231	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.020	0.012	25.563	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.044	-0.047	23.411	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.047	-0.004	26.583	0.008	0.008	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.016	-0.007	29.356	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.001	0.005	29.361	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.009	0.010	30.113	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.002	0.008	33.030	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.014	-0.009	34.960	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.015	0.004	34.622	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.019	-0.031	36.901	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.001	0.016	38.726	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.017	-0.013	40.533	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.015	0.001	39.807	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.780	-0.907	41.816	0.151	0.151	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.001	0.001	43.434	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.039	-0.009	45.149	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.011	-0.015	42.730	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.024	-0.002	46.594	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.015	-0.023	48.572	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.035	-0.004	49.981	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.049	-0.022	48.752	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.005	0.000	52.070	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.036	-0.005	48.511	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.131	0.055	48.354	0.005	0.005	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.004	0.003	46.096	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.001	0.002	45.460	0.007	0.007	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.026	-0.009	45.638	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.087	0.040	43.483	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.068	-0.007	40.987	0.010	0.010	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.000	-0.008	39.764	0.011	0.011	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.004	0.008	39.629	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.034	-0.001	35.986	0.010	0.010	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.058	-0.028	35.321	0.018	0.018	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.010	0.009	34.707	0.009	0.009	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.010	0.026	34.736	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	GLN	0	0.008	-0.004	29.686	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.020	0.002	29.998	0.019	0.019	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.007	-0.022	30.375	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.036	-0.005	26.645	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.026	-0.011	25.810	0.025	0.025	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.021	0.010	25.651	0.007	0.007	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.035	-0.013	25.348	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.011	-0.013	21.076	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.004	0.001	21.035	0.026	0.026	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.888	0.941	21.200	-0.153	-0.153	0.000	0.000	0.000	0.000
214	A	216	TYR	0	0.049	0.020	18.849	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.012	0.004	16.398	0.059	0.059	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.052	-0.022	16.753	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.012	0.002	18.550	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.037	0.027	18.503	0.016	0.016	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.732	0.854	13.671	-0.182	-0.182	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.030	0.041	14.129	0.007	0.007	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.033	-0.054	12.542	-0.121	-0.121	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.002	-0.014	6.519	0.100	0.100	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.027	-0.015	6.417	-0.141	-0.141	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.047	0.052	8.441	0.217	0.217	0.000	0.000	0.000	0.000
225	A	227	HIS	0	-0.006	0.000	10.349	-0.228	-0.228	0.000	0.000	0.000	0.000
226	A	228	TRP	0	0.006	-0.017	12.771	0.108	0.108	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.020	0.006	15.944	-0.122	-0.122	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.893	-0.938	16.372	0.069	0.069	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.119	-0.022	10.205	0.023	0.023	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.963	1.001	12.752	-0.227	-0.227	0.000	0.000	0.000	0.000
231	A	233	MET	0	0.014	0.002	15.208	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	234	LYS	1	0.992	0.975	17.473	-0.359	-0.359	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.057	0.044	15.110	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.029	0.006	15.052	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.046	0.020	12.006	-0.102	-0.102	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.006	0.015	15.344	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.975	0.982	18.641	-0.690	-0.690	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.816	-0.874	13.721	1.963	1.963	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.007	0.010	15.962	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.015	-0.009	18.518	-0.097	-0.097	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.051	-0.031	20.074	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.032	-0.029	18.233	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.039	0.016	21.422	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.019	-0.011	23.442	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.017	-0.003	25.047	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.050	0.037	24.923	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	249	PHE	0	0.057	0.010	26.702	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.008	0.043	29.074	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	251	GLN	0	0.007	0.023	28.385	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	252	GLN	0	0.006	0.012	30.197	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.006	-0.019	32.834	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.037	-0.036	34.804	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.003	0.001	36.185	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	256	SER	0	0.005	-0.013	36.234	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.054	0.018	38.283	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.029	-0.005	40.184	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.008	-0.008	39.062	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.047	0.037	40.940	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.006	0.030	44.328	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.001	-0.013	44.186	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.003	-0.006	44.589	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.018	-0.023	48.158	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.059	-0.034	49.251	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.021	0.006	51.143	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.028	0.011	51.211	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.900	0.939	53.761	-0.144	-0.144	0.000	0.000	0.000	0.000
267	A	269	PHE	0	-0.045	0.000	56.440	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.023	-0.003	56.443	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.054	-0.055	55.463	0.003	0.003	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.797	-0.881	53.656	0.128	0.128	0.000	0.000	0.000	0.000
271	A	273	PHE	0	0.013	-0.005	53.504	0.005	0.005	0.000	0.000	0.000	0.000
272	A	274	TYR	0	0.020	0.012	53.857	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.013	0.018	48.742	0.007	0.007	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.032	0.019	49.058	0.007	0.007	0.000	0.000	0.000	0.000
275	A	277	VAL	0	0.000	-0.001	49.376	0.004	0.004	0.000	0.000	0.000	0.000
276	A	278	PHE	0	-0.003	0.005	46.200	0.007	0.007	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.030	0.008	44.968	0.009	0.009	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.018	-0.014	44.480	0.009	0.009	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.006	0.002	45.247	0.006	0.006	0.000	0.000	0.000	0.000
280	A	282	GLN	0	0.003	-0.002	40.988	0.003	0.003	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.873	0.939	40.382	-0.174	-0.174	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.041	0.024	40.562	0.008	0.008	0.000	0.000	0.000	0.000
283	A	285	MET	0	0.016	0.022	39.424	0.005	0.005	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.003	-0.011	35.479	0.015	0.015	0.000	0.000	0.000	0.000
285	A	287	PHE	0	-0.001	-0.010	36.278	0.016	0.016	0.000	0.000	0.000	0.000
286	A	288	VAL	0	0.015	0.001	37.550	0.005	0.005	0.000	0.000	0.000	0.000
287	A	289	MET	0	0.004	0.005	35.032	0.012	0.012	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.029	0.007	32.409	0.026	0.026	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.002	-0.009	32.019	0.024	0.024	0.000	0.000	0.000	0.000
290	A	292	MET	0	0.009	0.039	31.953	0.018	0.018	0.000	0.000	0.000	0.000
291	A	293	MET	0	-0.029	-0.015	29.310	0.033	0.033	0.000	0.000	0.000	0.000
292	A	294	GLY	0	0.043	0.009	27.597	0.040	0.040	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.006	-0.016	26.554	0.029	0.029	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.028	-0.010	23.941	0.035	0.035	0.000	0.000	0.000	0.000
295	A	297	GLN	0	0.032	-0.007	23.328	0.058	0.058	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.009	0.015	21.939	0.050	0.050	0.000	0.000	0.000	0.000
297	A	299	MET	0	-0.030	-0.011	21.037	0.040	0.040	0.000	0.000	0.000	0.000
298	A	300	GLN	0	-0.028	-0.005	19.311	0.012	0.012	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.021	0.022	15.846	0.108	0.108	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.047	-0.009	15.354	0.134	0.134	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.006	-0.016	16.512	0.056	0.056	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.056	0.030	15.025	0.032	0.032	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.036	-0.018	11.062	0.168	0.168	0.000	0.000	0.000	0.000
304	A	306	ASN	0	0.004	-0.043	12.344	0.073	0.073	0.000	0.000	0.000	0.000
305	A	307	TYR	0	-0.017	0.010	15.059	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.033	0.002	11.831	0.210	0.210	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.040	-0.020	10.454	-0.222	-0.222	0.000	0.000	0.000	0.000
308	A	310	LYS	1	0.911	0.977	10.245	-1.222	-1.222	0.000	0.000	0.000	0.000
309	A	311	GLN	0	0.028	0.018	13.854	-0.084	-0.084	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.046	-0.009	15.875	-0.123	-0.123	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.033	-0.011	19.666	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	314	ARG	1	0.870	0.925	19.266	-0.458	-0.458	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.025	0.032	18.198	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.850	0.924	20.760	-0.521	-0.521	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.841	-0.905	23.898	0.363	0.363	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.016	-0.020	21.359	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	319	VAL	0	0.008	0.002	23.328	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	320	MET	0	-0.017	0.014	25.668	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.026	-0.016	26.986	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.040	0.001	27.174	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.053	0.013	28.006	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.927	0.989	31.042	-0.275	-0.275	0.000	0.000	0.000	0.000
323	A	325	VAL	0	-0.048	-0.033	29.671	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.056	0.028	31.204	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	327	THR	0	-0.005	-0.024	33.086	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	328	ILE	0	-0.030	-0.015	35.702	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	329	PHE	0	0.012	-0.010	32.608	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	330	SER	0	-0.022	-0.016	37.106	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ILE	0	-0.016	-0.021	38.552	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	332	GLY	0	-0.001	0.013	40.513	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	333	ILE	0	-0.009	-0.010	37.049	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	334	PHE	0	-0.025	-0.019	41.601	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	335	ALA	0	0.019	0.020	44.063	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	336	LEU	0	0.013	-0.003	44.148	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.021	-0.008	43.522	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	338	MET	0	-0.018	0.002	46.720	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.033	-0.009	49.347	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	340	PHE	0	-0.007	-0.011	49.177	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	341	PRO	0	0.014	0.025	50.733	0.000	0.000	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.813	-0.907	51.603	0.112	0.112	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.017	-0.013	51.676	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	344	LEU	0	-0.014	-0.008	47.014	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.003	-0.016	50.857	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.834	0.920	53.863	-0.118	-0.118	0.000	0.000	0.000	0.000
345	A	347	VAL	0	-0.019	0.013	50.033	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.050	-0.021	51.379	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	THR	0	-0.024	-0.033	54.673	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	350	ALA	0	0.022	0.008	58.244	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	351	ASP	-1	-0.900	-0.937	60.724	0.098	0.098	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.932	0.938	61.842	-0.084	-0.084	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.884	-0.938	62.094	0.109	0.109	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.028	0.017	56.872	0.005	0.005	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.037	-0.018	57.472	0.005	0.005	0.000	0.000	0.000	0.000
354	A	356	GLN	0	-0.036	-0.012	58.984	0.001	0.001	0.000	0.000	0.000	0.000
355	A	357	ALA	0	0.087	0.042	58.595	0.004	0.004	0.000	0.000	0.000	0.000
356	A	358	GLY	0	-0.010	-0.003	55.634	0.006	0.006	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.004	-0.003	53.882	0.007	0.007	0.000	0.000	0.000	0.000
358	A	360	SER	0	-0.007	-0.010	54.034	0.003	0.003	0.000	0.000	0.000	0.000
359	A	361	ALA	0	-0.063	-0.019	52.249	0.004	0.004	0.000	0.000	0.000	0.000
360	A	362	MET	0	-0.039	-0.031	49.530	0.010	0.010	0.000	0.000	0.000	0.000
361	A	363	HIS	0	0.077	0.051	49.786	0.007	0.007	0.000	0.000	0.000	0.000
362	A	364	ILE	0	0.023	-0.004	49.860	0.008	0.008	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.009	0.016	46.312	0.004	0.004	0.000	0.000	0.000	0.000
364	A	366	PHE	0	0.032	0.002	43.362	0.012	0.012	0.000	0.000	0.000	0.000
365	A	367	CYS	0	0.011	0.012	45.557	0.003	0.003	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.029	-0.004	41.967	0.001	0.001	0.000	0.000	0.000	0.000
367	A	369	THR	0	0.029	0.003	40.183	0.014	0.014	0.000	0.000	0.000	0.000
368	A	370	PHE	0	-0.012	0.022	39.788	0.015	0.015	0.000	0.000	0.000	0.000
369	A	371	LEU	0	-0.015	0.000	39.157	0.006	0.006	0.000	0.000	0.000	0.000
370	A	372	ILE	0	0.018	0.001	35.994	0.020	0.020	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.044	0.007	34.179	0.021	0.021	0.000	0.000	0.000	0.000
372	A	374	ALA	0	-0.009	-0.017	32.409	0.027	0.027	0.000	0.000	0.000	0.000
373	A	375	GLN	0	-0.048	-0.036	31.909	0.020	0.020	0.000	0.000	0.000	0.000
374	A	376	ILE	0	-0.016	0.008	30.535	0.017	0.017	0.000	0.000	0.000	0.000
375	A	377	VAL	0	-0.021	-0.015	27.078	0.039	0.039	0.000	0.000	0.000	0.000
376	A	378	ALA	0	0.016	0.005	27.062	0.050	0.050	0.000	0.000	0.000	0.000
377	A	379	GLY	0	0.045	0.025	27.165	0.036	0.036	0.000	0.000	0.000	0.000
378	A	380	GLY	0	0.059	0.033	24.593	0.042	0.042	0.000	0.000	0.000	0.000
379	A	381	LEU	0	-0.042	-0.009	22.806	0.086	0.086	0.000	0.000	0.000	0.000
380	A	382	TYR	0	-0.048	-0.056	22.414	0.066	0.066	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.071	-0.054	22.020	0.042	0.042	0.000	0.000	0.000	0.000
382	A	384	SER	0	-0.010	-0.025	18.548	0.101	0.101	0.000	0.000	0.000	0.000
383	A	385	LEU	0	-0.031	-0.010	17.296	0.153	0.153	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.001	0.002	17.704	0.031	0.031	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.904	0.958	18.734	-0.885	-0.885	0.000	0.000	0.000	0.000
386	A	388	PRO	0	0.067	0.043	21.376	-0.075	-0.075	0.000	0.000	0.000	0.000
387	A	389	LYS	1	0.943	0.971	23.178	-0.782	-0.782	0.000	0.000	0.000	0.000
388	A	390	GLN	0	-0.012	-0.015	26.428	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	391	ALA	0	0.029	0.019	26.132	-0.031	-0.031	0.000	0.000	0.000	0.000
390	A	392	LEU	0	-0.013	0.003	28.173	-0.031	-0.031	0.000	0.000	0.000	0.000
391	A	393	ILE	0	0.013	0.007	30.012	-0.029	-0.029	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.026	0.019	30.256	-0.023	-0.023	0.000	0.000	0.000	0.000
393	A	395	SER	0	-0.018	0.005	30.957	-0.037	-0.037	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.040	0.010	32.967	-0.022	-0.022	0.000	0.000	0.000	0.000
395	A	397	SER	0	-0.071	-0.049	35.702	-0.025	-0.025	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.826	0.874	35.787	-0.317	-0.317	0.000	0.000	0.000	0.000
397	A	399	GLN	0	-0.047	-0.031	34.790	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	400	ILE	0	0.000	-0.006	38.001	-0.013	-0.013	0.000	0.000	0.000	0.000
399	A	401	ILE	0	-0.016	-0.011	39.042	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	402	PHE	0	0.029	0.003	39.873	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	403	LEU	0	0.024	0.036	41.837	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	404	ILE	0	0.020	0.004	42.918	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	405	PRO	0	-0.005	-0.001	44.718	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	406	LEU	0	0.012	0.018	46.935	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	407	VAL	0	0.017	0.000	47.334	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	408	LEU	0	-0.036	-0.025	48.578	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	409	ILE	0	-0.019	-0.016	50.674	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	410	LEU	0	0.005	0.017	52.201	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	411	PRO	0	-0.017	-0.027	52.605	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	412	HIS	0	-0.033	0.022	55.565	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	413	ILE	0	-0.053	-0.043	57.559	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	414	PHE	0	0.070	0.054	57.152	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	415	GLY	0	-0.008	0.011	58.970	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	416	LEU	0	0.053	0.018	55.346	0.006	0.006	0.000	0.000	0.000	0.000
415	A	417	SER	0	-0.009	-0.015	55.343	0.006	0.006	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.012	-0.017	53.509	0.005	0.005	0.000	0.000	0.000	0.000
417	A	419	VAL	0	-0.034	-0.011	50.463	0.007	0.007	0.000	0.000	0.000	0.000
418	A	420	TRP	0	-0.046	-0.022	50.213	0.006	0.006	0.000	0.000	0.000	0.000
419	A	421	TRP	0	0.049	-0.004	49.989	0.009	0.009	0.000	0.000	0.000	0.000
420	A	422	ALA	0	0.007	0.002	48.381	0.007	0.007	0.000	0.000	0.000	0.000
421	A	423	PHE	0	0.021	0.023	43.617	0.011	0.011	0.000	0.000	0.000	0.000
422	A	424	PRO	0	0.010	-0.004	44.778	0.010	0.010	0.000	0.000	0.000	0.000
423	A	425	ILE	0	0.007	0.005	45.617	0.006	0.006	0.000	0.000	0.000	0.000
424	A	426	ALA	0	0.053	0.042	43.239	0.007	0.007	0.000	0.000	0.000	0.000
425	A	427	ASP	-1	-0.756	-0.830	39.520	0.296	0.296	0.000	0.000	0.000	0.000
426	A	428	VAL	0	0.001	0.006	40.722	0.012	0.012	0.000	0.000	0.000	0.000
427	A	429	LEU	0	-0.006	0.013	41.139	0.007	0.007	0.000	0.000	0.000	0.000
428	A	430	SER	0	0.009	-0.021	37.591	0.015	0.015	0.000	0.000	0.000	0.000
429	A	431	PHE	0	-0.012	-0.006	37.050	0.022	0.022	0.000	0.000	0.000	0.000
430	A	432	ILE	0	0.022	0.006	37.899	0.011	0.011	0.000	0.000	0.000	0.000
431	A	433	LEU	0	-0.011	0.002	35.103	0.010	0.010	0.000	0.000	0.000	0.000
432	A	434	THR	0	0.017	-0.014	32.570	0.025	0.025	0.000	0.000	0.000	0.000
433	A	435	VAL	0	-0.041	-0.015	33.649	0.020	0.020	0.000	0.000	0.000	0.000
434	A	436	VAL	0	0.000	-0.004	35.251	0.009	0.009	0.000	0.000	0.000	0.000
435	A	437	LEU	0	-0.049	-0.023	31.136	0.011	0.011	0.000	0.000	0.000	0.000
436	A	438	LEU	0	0.017	0.010	29.289	0.021	0.021	0.000	0.000	0.000	0.000
437	A	439	TYR	0	-0.060	-0.026	31.507	0.003	0.003	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.934	0.989	31.266	-0.407	-0.407	0.000	0.000	0.000	0.000
439	A	441	ASP	-1	-0.783	-0.862	27.084	0.539	0.539	0.000	0.000	0.000	0.000
440	A	442	ARG	1	0.989	1.000	28.456	-0.298	-0.298	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.128	-0.084	24.953	-0.013	-0.013	0.000	0.000	0.000	0.000
442	A	444	VAL	0	0.064	0.036	24.152	0.047	0.047	0.000	0.000	0.000	0.000
443	A	445	PHE	0	0.024	-0.003	25.091	0.004	0.004	0.000	0.000	0.000	0.000
444	A	446	PHE	0	0.011	0.015	22.871	-0.041	-0.041	0.000	0.000	0.000	0.000
445	A	447	LEU	0	-0.030	-0.024	27.496	0.001	0.001	0.000	0.000	0.000	0.000
446	A	448	LYS	1	0.993	1.014	29.886	-0.275	-0.275	0.000	0.000	0.000	0.000

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