FMO DATABASE

FMODB ID: N22ZQ

Calculation Name: 4GOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GOU

Chain ID: A

ChEMBL ID:

UniProt ID: C4LYV4

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	516
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10334865.445274
FMO2-HF: Nuclear repulsion	10126521.525989
FMO2-HF: Total energy	-208343.919285
FMO2-MP2: Total energy	-208956.645772

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:ALA)

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

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.
-14.604	-8.491	4.387	-4.936	-5.562	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.013

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	THR	0	0.004	-0.036	2.606	-1.261	1.239	0.094	-1.220	-1.374	0.002
4	A	6	GLU	-1	-0.842	-0.903	2.104	-13.955	-11.269	4.063	-3.357	-3.391	-0.049
5	A	7	THR	0	-0.031	-0.022	2.660	0.561	1.511	0.231	-0.356	-0.825	-0.001
6	A	8	ALA	0	-0.014	-0.003	4.933	0.241	0.218	-0.001	-0.003	0.028	0.000
7	A	9	ILE	0	-0.022	-0.012	8.566	0.076	0.076	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.007	0.010	10.383	0.116	0.116	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.875	-0.941	13.153	-0.364	-0.364	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.026	0.005	14.020	0.052	0.052	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.013	-0.003	14.017	0.042	0.042	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.023	0.005	12.318	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.024	0.020	7.293	0.014	0.014	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.028	0.011	7.280	0.222	0.222	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.025	-0.024	7.024	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.799	-0.896	8.857	-0.603	-0.603	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.064	-0.006	11.696	0.137	0.137	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.033	-0.030	10.078	0.099	0.099	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.881	-0.930	11.544	-0.504	-0.504	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.781	-0.848	14.638	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.011	-0.018	17.632	0.009	0.009	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.015	-0.008	20.443	0.017	0.017	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.039	0.011	17.066	0.027	0.027	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.882	0.943	16.515	0.124	0.124	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.900	0.946	17.909	0.118	0.118	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.012	0.024	20.251	0.019	0.019	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.001	0.006	14.364	0.015	0.015	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.783	0.844	18.576	0.036	0.036	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.052	-0.014	20.621	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.097	-0.073	18.018	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.031	0.007	16.595	0.011	0.011	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.041	-0.030	21.040	0.017	0.017	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.897	-0.943	24.390	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.911	-0.935	21.026	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.854	0.926	24.825	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.018	0.020	20.328	0.015	0.015	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.782	-0.876	19.733	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.860	-0.926	19.289	0.095	0.095	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.016	-0.022	14.203	0.065	0.065	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.022	0.011	14.502	0.025	0.025	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.740	-0.845	15.848	0.040	0.040	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.001	0.014	14.424	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.001	-0.008	10.628	0.013	0.013	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.822	-0.886	14.388	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.010	-0.006	16.986	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.033	-0.003	14.369	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.046	0.024	15.550	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.029	-0.014	16.160	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.055	-0.050	18.890	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.845	-0.919	14.224	0.215	0.215	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.040	-0.027	18.716	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.017	-0.019	20.403	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.016	0.028	21.644	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.810	-0.897	22.690	0.041	0.041	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.860	0.944	24.859	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.007	0.016	25.880	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.018	-0.002	29.037	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.055	0.006	29.109	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.971	0.989	29.765	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.051	0.022	29.211	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.870	0.946	25.498	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.012	0.000	26.063	0.012	0.012	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.958	-0.961	28.142	0.068	0.068	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.003	0.001	24.677	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.015	-0.007	22.908	0.008	0.008	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.009	-0.032	24.475	0.019	0.019	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.063	0.055	25.230	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.004	-0.003	19.938	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.904	0.943	22.822	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.897	-0.943	23.922	0.122	0.122	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.100	-0.040	23.895	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.020	-0.003	19.847	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.038	-0.013	17.711	0.026	0.026	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.855	-0.935	21.572	0.178	0.178	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.894	0.951	24.703	-0.204	-0.204	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.050	-0.025	26.187	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.036	-0.008	24.561	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.918	-0.964	26.768	0.088	0.088	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.780	0.881	22.765	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.034	-0.013	21.774	0.030	0.030	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.045	0.018	15.484	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.008	0.008	17.717	0.005	0.005	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.034	-0.021	14.574	0.039	0.039	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.041	0.016	15.550	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.054	0.013	17.900	0.020	0.020	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.013	-0.015	16.221	0.019	0.019	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.019	0.020	12.222	0.013	0.013	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.056	0.025	16.071	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.001	-0.001	18.857	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.049	-0.029	16.984	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.035	0.010	14.348	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.002	-0.010	18.549	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.793	0.902	22.047	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.914	0.953	16.848	-0.465	-0.465	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.009	0.004	20.108	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.106	-0.046	23.223	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.823	-0.907	24.769	0.202	0.202	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.072	-0.021	23.113	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.013	0.001	26.502	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.051	-0.012	29.471	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.001	-0.021	27.075	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.030	0.019	24.446	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.040	0.025	21.091	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.855	0.910	18.480	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.837	-0.927	15.393	0.320	0.320	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.012	0.008	16.656	0.057	0.057	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.031	0.007	15.961	0.026	0.026	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.005	0.003	11.569	0.177	0.177	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.822	-0.883	11.516	0.721	0.721	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.046	0.015	12.045	0.118	0.118	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.826	0.915	10.048	-0.308	-0.308	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.939	0.969	7.101	-1.341	-1.341	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.016	-0.004	8.030	0.231	0.231	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.008	-0.023	10.363	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.884	-0.960	6.740	1.121	1.121	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.001	0.009	5.339	-0.240	-0.240	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.009	0.015	7.568	-0.284	-0.284	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.026	0.020	10.618	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.017	-0.008	6.100	-0.175	-0.175	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.026	-0.021	8.669	-0.142	-0.142	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.930	-0.973	10.473	0.133	0.133	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.033	-0.007	13.286	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.041	-0.058	8.785	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.022	-0.005	10.783	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.008	-0.001	13.134	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.012	0.003	15.324	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.026	0.008	13.080	0.014	0.014	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.015	0.011	15.702	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.893	0.965	18.346	0.096	0.096	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.066	-0.038	18.027	0.015	0.015	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.003	-0.018	18.587	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.004	0.026	21.753	0.011	0.011	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.033	-0.001	24.324	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.007	-0.001	27.493	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.024	0.031	24.430	0.011	0.011	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.042	0.012	27.338	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.015	0.014	29.896	0.007	0.007	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.003	-0.017	32.723	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.768	0.855	28.895	0.075	0.075	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.831	0.924	30.322	0.029	0.029	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.740	-0.859	26.591	-0.086	-0.086	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.055	0.016	22.142	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.080	0.037	23.361	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.009	0.010	27.300	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.057	-0.017	26.887	0.005	0.005	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.009	-0.022	25.159	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.003	-0.006	27.841	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.077	-0.047	31.119	0.007	0.007	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.048	-0.010	26.850	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.025	-0.015	28.415	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.003	0.017	34.083	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.892	0.915	37.629	0.034	0.034	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.111	0.087	37.424	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.055	-0.047	39.876	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.029	0.029	43.511	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	GLN	0	-0.019	-0.023	43.741	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.019	0.007	45.306	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.030	0.038	42.450	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.050	-0.052	45.785	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.898	0.933	49.540	0.039	0.039	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.039	0.000	52.837	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.004	-0.026	55.637	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.012	0.016	50.714	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.006	0.001	50.071	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.843	0.903	52.603	0.032	0.032	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.006	0.003	54.492	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.022	0.009	48.347	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.841	-0.900	49.502	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.029	-0.017	51.772	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.791	-0.893	51.515	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.861	0.924	44.630	0.060	0.060	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.747	0.854	48.894	0.046	0.046	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.027	0.010	51.472	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.057	-0.029	46.000	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ASN	0	0.015	0.011	45.724	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-1.008	-0.988	47.301	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.947	-0.950	44.860	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.879	-0.981	41.832	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.056	-0.023	41.034	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.925	0.970	43.868	0.050	0.050	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.854	0.909	41.674	0.063	0.063	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.013	-0.025	44.999	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.014	-0.002	45.996	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.920	-0.926	47.818	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.048	-0.035	47.654	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.055	0.016	41.989	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.933	0.969	42.724	0.048	0.048	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.062	0.035	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.018	0.004	41.679	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.002	-0.013	37.438	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.936	-0.959	38.846	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.021	-0.010	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.001	0.014	34.726	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	ILE	0	0.004	0.008	35.391	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.007	0.002	36.045	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.789	-0.886	37.112	-0.094	-0.094	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.709	-0.826	30.557	-0.135	-0.135	0.000	0.000	0.000	0.000
198	A	200	CYS	0	-0.044	-0.015	32.874	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.004	0.009	34.299	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.030	-0.038	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.041	0.007	28.784	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.038	0.040	30.714	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.050	-0.026	32.717	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.007	0.002	26.964	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.013	-0.031	28.595	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.011	0.000	29.637	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.030	-0.003	29.317	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.010	-0.007	26.194	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.881	-0.944	27.584	-0.128	-0.128	0.000	0.000	0.000	0.000
210	A	212	PHE	0	0.001	-0.008	30.205	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.013	-0.006	26.154	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.879	-0.934	27.096	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.038	-0.016	28.454	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.011	0.000	30.090	0.009	0.009	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.001	0.009	25.525	0.006	0.006	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.852	0.922	28.806	0.140	0.140	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.772	0.878	31.035	0.090	0.090	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.046	-0.039	30.576	0.008	0.008	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.010	0.019	31.665	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.021	-0.011	28.551	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.025	0.018	26.301	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.023	-0.012	20.818	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.908	-0.949	20.915	-0.236	-0.236	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.019	-0.005	22.750	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.010	0.007	24.241	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.893	0.949	16.610	0.365	0.365	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.868	-0.930	22.278	-0.149	-0.149	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.041	0.002	24.813	0.011	0.011	0.000	0.000	0.000	0.000
229	A	231	PHE	0	0.038	0.007	24.891	0.008	0.008	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.727	-0.828	19.027	-0.363	-0.363	0.000	0.000	0.000	0.000
231	A	233	HIS	1	0.818	0.877	15.140	0.468	0.468	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.046	0.043	20.164	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.025	0.003	19.960	0.006	0.006	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.012	0.011	16.594	0.005	0.005	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.008	-0.003	19.497	0.011	0.011	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.000	0.009	22.658	0.014	0.014	0.000	0.000	0.000	0.000
237	A	239	GLN	0	-0.011	-0.009	18.078	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.029	-0.014	18.167	0.033	0.033	0.000	0.000	0.000	0.000
239	A	241	HIS	0	0.008	0.016	22.958	0.009	0.009	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.008	0.007	25.302	0.020	0.020	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.912	0.957	19.682	0.260	0.260	0.000	0.000	0.000	0.000
242	A	244	PHE	0	0.003	-0.001	25.589	0.013	0.013	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.022	0.006	28.185	0.011	0.011	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.030	-0.021	28.173	0.008	0.008	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.014	0.002	28.556	0.011	0.011	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.031	-0.018	30.480	0.009	0.009	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.030	-0.016	32.805	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.841	-0.897	30.599	-0.096	-0.096	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.026	-0.026	34.837	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.775	0.861	37.751	0.051	0.051	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.080	0.058	35.573	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.896	-0.972	37.094	-0.059	-0.059	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.856	-0.913	39.618	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.844	0.908	33.101	0.077	0.077	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.031	0.022	35.041	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.042	0.018	34.813	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.813	-0.896	29.797	-0.102	-0.102	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.832	0.916	30.610	0.092	0.092	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.025	-0.008	30.061	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.010	0.012	29.017	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.028	-0.027	26.095	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.020	-0.001	25.299	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.002	-0.012	26.274	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.015	0.015	22.922	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	267	PHE	0	0.016	0.000	21.157	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.024	0.027	22.351	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.002	0.011	20.904	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.042	-0.024	17.759	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	271	TYR	0	-0.040	-0.042	21.066	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.799	0.912	21.151	0.200	0.200	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.075	-0.075	15.060	0.012	0.012	0.000	0.000	0.000	0.000
272	A	274	TYR	0	-0.024	-0.018	20.765	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.027	-0.005	23.875	0.013	0.013	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.758	0.877	17.623	0.309	0.309	0.000	0.000	0.000	0.000
275	A	277	HIS	0	-0.028	-0.014	21.325	0.024	0.024	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.042	0.022	26.596	0.013	0.013	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.020	-0.029	29.967	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	LYS	1	0.965	0.956	28.576	0.121	0.121	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.038	0.002	28.617	0.009	0.009	0.000	0.000	0.000	0.000
280	A	282	ILE	0	0.021	0.014	30.643	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.005	0.013	34.236	0.003	0.003	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.850	0.923	28.637	0.135	0.135	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.040	0.019	33.100	0.003	0.003	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.064	-0.032	34.342	0.005	0.005	0.000	0.000	0.000	0.000
285	A	287	SER	0	0.018	-0.005	35.179	0.002	0.002	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.054	-0.022	31.442	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.015	0.001	36.082	0.002	0.002	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.049	-0.029	39.233	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.037	0.003	37.243	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.829	-0.915	40.568	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.823	-0.917	42.519	-0.057	-0.057	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.065	-0.035	43.456	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.977	-0.984	40.919	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.046	-0.022	37.548	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.045	-0.010	40.183	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.901	0.917	42.245	0.050	0.050	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.886	-0.927	38.995	-0.078	-0.078	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.016	0.013	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	301	TYR	0	0.051	0.027	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.056	0.015	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.022	0.006	38.056	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.014	-0.009	41.004	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.022	0.017	35.998	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ILE	0	-0.005	0.000	36.222	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.816	-0.891	38.495	-0.069	-0.069	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.977	-0.979	40.199	-0.079	-0.079	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.031	0.011	34.190	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.818	-0.926	38.838	-0.081	-0.081	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.969	0.979	40.478	0.067	0.067	0.000	0.000	0.000	0.000
310	A	312	GLN	0	0.032	0.011	39.602	0.005	0.005	0.000	0.000	0.000	0.000
311	A	313	GLN	0	0.035	0.025	36.737	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.812	0.933	40.256	0.069	0.069	0.000	0.000	0.000	0.000
313	A	315	MET	0	-0.063	-0.033	43.465	0.004	0.004	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.066	-0.025	40.256	0.002	0.002	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.830	0.887	35.480	0.104	0.104	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.946	0.994	41.228	0.062	0.062	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.029	-0.007	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.014	-0.004	40.542	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	321	VAL	0	0.050	-0.002	34.925	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.013	-0.010	35.514	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	323	GLN	0	0.034	0.024	36.297	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	324	MET	0	-0.013	-0.006	33.943	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.005	0.015	30.472	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	326	VAL	0	-0.010	-0.002	31.628	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	327	TYR	0	0.007	0.006	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.030	0.018	29.083	0.003	0.003	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.035	-0.049	30.832	0.000	0.000	0.000	0.000	0.000	0.000
328	A	330	PHE	0	-0.029	-0.025	32.047	0.004	0.004	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.798	0.886	30.976	0.117	0.117	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.016	0.003	30.601	0.004	0.004	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.870	0.913	33.184	0.084	0.084	0.000	0.000	0.000	0.000
332	A	334	THR	0	0.009	0.017	35.665	0.005	0.005	0.000	0.000	0.000	0.000
333	A	335	TYR	0	-0.013	-0.039	30.341	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	GLN	0	-0.001	-0.004	35.504	0.002	0.002	0.000	0.000	0.000	0.000
335	A	337	ALA	0	-0.002	0.007	37.716	0.004	0.004	0.000	0.000	0.000	0.000
336	A	338	TYR	0	0.003	-0.009	37.782	0.005	0.005	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.017	-0.001	35.945	0.003	0.003	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.872	-0.937	39.175	-0.059	-0.059	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.840	-0.903	42.559	-0.055	-0.055	0.000	0.000	0.000	0.000
340	A	342	PHE	0	0.006	-0.021	38.341	0.003	0.003	0.000	0.000	0.000	0.000
341	A	343	ILE	0	-0.017	0.012	40.267	0.004	0.004	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.894	0.959	43.685	0.048	0.048	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.018	0.000	44.826	0.003	0.003	0.000	0.000	0.000	0.000
344	A	346	THR	0	-0.060	-0.032	43.153	0.001	0.001	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.924	0.961	45.999	0.044	0.044	0.000	0.000	0.000	0.000
346	A	348	LYS	1	0.972	0.969	47.052	0.034	0.034	0.000	0.000	0.000	0.000
347	A	349	ASP	-1	-0.880	-0.941	47.085	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.004	0.008	45.106	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	GLN	0	0.048	0.000	40.090	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.856	-0.939	40.110	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	353	VAL	0	-0.037	-0.016	40.197	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	354	LYS	1	0.875	0.954	40.578	0.038	0.038	0.000	0.000	0.000	0.000
353	A	355	GLU	-1	-0.936	-0.962	36.006	-0.069	-0.069	0.000	0.000	0.000	0.000
354	A	356	LEU	0	0.000	-0.005	36.049	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.917	-0.961	37.511	-0.051	-0.051	0.000	0.000	0.000	0.000
356	A	358	VAL	0	-0.014	-0.007	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.030	0.015	32.586	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	360	HIS	0	-0.071	-0.032	34.035	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	361	SER	0	-0.038	-0.021	34.669	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	GLN	0	-0.045	-0.032	29.281	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.006	-0.003	31.125	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.001	-0.002	32.778	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	365	ILE	0	0.002	0.007	29.095	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	366	PHE	0	0.012	-0.004	25.382	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	367	GLN	0	-0.036	-0.015	29.640	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.921	-0.972	32.581	-0.073	-0.073	0.000	0.000	0.000	0.000
367	A	369	LEU	0	-0.032	-0.015	25.860	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	ILE	0	0.019	0.025	28.392	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.005	0.004	29.620	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	372	THR	0	-0.066	-0.012	28.771	0.002	0.002	0.000	0.000	0.000	0.000
371	A	373	TYR	0	0.001	-0.003	26.092	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	374	SER	0	-0.027	-0.006	28.876	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.837	-0.902	31.408	-0.067	-0.067	0.000	0.000	0.000	0.000
374	A	376	ILE	0	0.099	0.043	35.113	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ASN	0	0.031	0.010	36.748	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	378	LYS	1	0.770	0.884	34.956	0.081	0.081	0.000	0.000	0.000	0.000
377	A	379	ILE	0	0.030	0.012	32.736	0.001	0.001	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.811	-0.889	37.054	-0.073	-0.073	0.000	0.000	0.000	0.000
379	A	381	ARG	1	0.867	0.937	39.944	0.061	0.061	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.002	0.004	37.164	0.002	0.002	0.000	0.000	0.000	0.000
381	A	383	SER	0	0.052	0.013	38.592	0.000	0.000	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.770	-0.858	40.337	-0.062	-0.062	0.000	0.000	0.000	0.000
383	A	385	ALA	0	-0.053	-0.026	43.364	0.003	0.003	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.019	-0.018	38.767	0.002	0.002	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.879	0.955	43.135	0.069	0.069	0.000	0.000	0.000	0.000
386	A	388	LEU	0	-0.027	-0.003	45.153	0.002	0.002	0.000	0.000	0.000	0.000
387	A	389	LEU	0	-0.043	-0.031	46.258	0.003	0.003	0.000	0.000	0.000	0.000
388	A	390	PHE	0	0.064	0.045	43.798	0.000	0.000	0.000	0.000	0.000	0.000
389	A	391	PRO	0	-0.005	-0.010	46.735	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	392	PHE	0	-0.061	-0.021	48.309	0.002	0.002	0.000	0.000	0.000	0.000
391	A	393	SER	0	0.015	0.021	46.663	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	394	PHE	0	0.058	0.019	38.615	0.000	0.000	0.000	0.000	0.000	0.000
393	A	395	THR	0	-0.009	-0.043	43.749	0.000	0.000	0.000	0.000	0.000	0.000
394	A	396	SER	0	-0.048	-0.025	45.564	0.002	0.002	0.000	0.000	0.000	0.000
395	A	397	ILE	0	-0.017	-0.009	42.590	0.001	0.001	0.000	0.000	0.000	0.000
396	A	398	MET	0	-0.007	0.033	41.063	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.068	0.018	41.842	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.052	-0.025	43.807	0.001	0.001	0.000	0.000	0.000	0.000
399	A	401	PHE	0	-0.062	-0.045	39.420	0.000	0.000	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.771	-0.869	38.410	-0.074	-0.074	0.000	0.000	0.000	0.000
401	A	403	GLY	0	-0.009	-0.012	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	404	LYS	1	0.857	0.937	38.397	0.058	0.058	0.000	0.000	0.000	0.000
403	A	405	ASN	0	0.051	0.004	39.479	0.007	0.007	0.000	0.000	0.000	0.000
404	A	406	GLY	0	0.018	0.008	42.061	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	407	ILE	0	-0.005	0.009	44.793	0.002	0.002	0.000	0.000	0.000	0.000
406	A	408	CYS	0	-0.051	-0.037	48.386	0.000	0.000	0.000	0.000	0.000	0.000
407	A	409	GLY	0	-0.001	-0.003	50.689	0.002	0.002	0.000	0.000	0.000	0.000
408	A	410	ILE	0	-0.016	0.005	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.046	0.015	55.921	0.001	0.001	0.000	0.000	0.000	0.000
410	A	412	SER	0	-0.008	-0.006	59.607	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	413	LEU	0	-0.067	-0.048	61.169	0.001	0.001	0.000	0.000	0.000	0.000
412	A	414	ASP	-1	-0.793	-0.884	63.944	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.839	0.905	66.998	0.026	0.026	0.000	0.000	0.000	0.000
414	A	416	PHE	0	0.055	0.031	60.896	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.793	-0.871	65.613	-0.026	-0.026	0.000	0.000	0.000	0.000
416	A	418	LYS	1	0.905	0.969	60.522	0.033	0.033	0.000	0.000	0.000	0.000
417	A	419	THR	0	0.028	0.041	65.723	0.000	0.000	0.000	0.000	0.000	0.000
418	A	420	ASP	-1	-0.815	-0.916	66.250	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	421	ILE	0	-0.015	-0.009	62.286	0.000	0.000	0.000	0.000	0.000	0.000
420	A	422	ASN	0	-0.006	-0.018	65.945	0.001	0.001	0.000	0.000	0.000	0.000
421	A	423	GLN	0	-0.070	-0.007	68.204	0.001	0.001	0.000	0.000	0.000	0.000
422	A	424	LEU	0	0.024	0.000	70.072	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	425	SER	0	0.016	0.025	72.457	0.000	0.000	0.000	0.000	0.000	0.000
424	A	426	MET	0	-0.030	-0.003	68.533	0.000	0.000	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.032	-0.041	71.660	0.001	0.001	0.000	0.000	0.000	0.000
426	A	428	LEU	0	0.022	-0.003	73.569	0.000	0.000	0.000	0.000	0.000	0.000
427	A	429	ASN	0	-0.050	-0.031	75.012	0.000	0.000	0.000	0.000	0.000	0.000
428	A	430	SER	0	0.038	0.026	69.996	0.000	0.000	0.000	0.000	0.000	0.000
429	A	431	ARG	1	0.804	0.864	69.525	0.025	0.025	0.000	0.000	0.000	0.000
430	A	432	LYS	1	0.877	0.932	65.981	0.029	0.029	0.000	0.000	0.000	0.000
431	A	433	LYS	1	0.867	0.937	65.343	0.029	0.029	0.000	0.000	0.000	0.000
432	A	434	LEU	0	0.007	0.013	61.158	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	435	THR	0	-0.012	0.015	56.698	0.001	0.001	0.000	0.000	0.000	0.000
434	A	436	LEU	0	-0.024	-0.004	56.920	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	ILE	0	0.001	-0.019	51.108	0.000	0.000	0.000	0.000	0.000	0.000
436	A	438	ILE	0	0.011	0.007	52.263	0.000	0.000	0.000	0.000	0.000	0.000
437	A	439	LEU	0	-0.002	-0.005	46.804	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	TYR	0	0.023	0.008	43.590	0.000	0.000	0.000	0.000	0.000	0.000
439	A	441	ARG	1	0.826	0.902	41.068	0.066	0.066	0.000	0.000	0.000	0.000
440	A	442	GLY	0	0.006	0.005	46.544	0.000	0.000	0.000	0.000	0.000	0.000
441	A	443	VAL	0	-0.036	-0.002	49.873	0.000	0.000	0.000	0.000	0.000	0.000
442	A	444	VAL	0	0.014	0.017	50.823	0.000	0.000	0.000	0.000	0.000	0.000
443	A	445	VAL	0	-0.033	-0.017	54.017	0.001	0.001	0.000	0.000	0.000	0.000
444	A	446	THR	0	-0.007	-0.014	54.895	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	447	ASP	-1	-0.844	-0.936	57.407	-0.038	-0.038	0.000	0.000	0.000	0.000
446	A	448	VAL	0	-0.037	-0.009	54.429	0.000	0.000	0.000	0.000	0.000	0.000
447	A	449	PRO	0	-0.025	-0.004	57.107	0.000	0.000	0.000	0.000	0.000	0.000
448	A	450	VAL	0	0.048	0.008	52.358	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	451	ILE	0	-0.020	-0.004	53.614	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	452	ARG	1	0.900	0.950	55.472	0.044	0.044	0.000	0.000	0.000	0.000
451	A	453	LYS	1	0.881	0.920	58.841	0.035	0.035	0.000	0.000	0.000	0.000
452	A	454	LYS	1	0.855	0.895	61.198	0.032	0.032	0.000	0.000	0.000	0.000
453	A	455	GLY	0	-0.016	-0.001	61.574	0.000	0.000	0.000	0.000	0.000	0.000
454	A	456	ASN	0	0.003	0.015	58.430	0.000	0.000	0.000	0.000	0.000	0.000
455	A	457	VAL	0	0.037	0.022	52.836	0.001	0.001	0.000	0.000	0.000	0.000
456	A	458	SER	0	-0.010	-0.002	54.040	0.000	0.000	0.000	0.000	0.000	0.000
457	A	459	ASN	0	0.007	0.002	52.501	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	460	SER	0	-0.069	-0.021	52.047	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	ILE	0	0.017	0.013	46.451	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	462	ASP	-1	-0.794	-0.903	47.965	-0.053	-0.053	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.829	0.925	50.352	0.049	0.049	0.000	0.000	0.000	0.000
462	A	464	SER	0	0.077	0.034	51.007	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	465	PHE	0	-0.027	-0.024	48.813	0.001	0.001	0.000	0.000	0.000	0.000
464	A	466	TYR	0	-0.027	0.004	54.191	0.001	0.001	0.000	0.000	0.000	0.000
465	A	467	SER	0	-0.015	-0.031	56.843	0.002	0.002	0.000	0.000	0.000	0.000
466	A	468	PHE	0	0.008	-0.003	47.994	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	469	THR	0	0.003	0.014	53.346	0.001	0.001	0.000	0.000	0.000	0.000
468	A	470	LEU	0	0.069	0.045	47.198	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	471	ILE	0	-0.009	-0.015	47.806	0.002	0.002	0.000	0.000	0.000	0.000
470	A	472	GLY	0	-0.025	-0.015	49.404	0.002	0.002	0.000	0.000	0.000	0.000
471	A	473	ASP	-1	-0.889	-0.935	50.380	-0.042	-0.042	0.000	0.000	0.000	0.000
472	A	474	ILE	0	-0.068	-0.037	53.483	0.002	0.002	0.000	0.000	0.000	0.000
473	A	475	ARG	1	0.772	0.877	55.598	0.027	0.027	0.000	0.000	0.000	0.000
474	A	476	ASP	-1	-0.847	-0.917	57.989	-0.027	-0.027	0.000	0.000	0.000	0.000
475	A	477	PHE	0	0.012	-0.009	58.571	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	478	GLY	0	0.024	0.031	61.164	0.001	0.001	0.000	0.000	0.000	0.000
477	A	479	THR	0	-0.034	-0.043	63.676	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.910	-0.947	66.228	-0.022	-0.022	0.000	0.000	0.000	0.000
479	A	481	ASP	-1	-0.846	-0.948	67.396	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	482	SER	0	-0.008	0.002	69.416	0.000	0.000	0.000	0.000	0.000	0.000
481	A	483	THR	0	0.001	0.022	71.528	0.000	0.000	0.000	0.000	0.000	0.000
482	A	484	GLU	-1	-0.840	-0.896	66.924	-0.026	-0.026	0.000	0.000	0.000	0.000
483	A	485	THR	0	-0.023	-0.022	66.551	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	486	ILE	0	-0.015	-0.015	60.610	0.000	0.000	0.000	0.000	0.000	0.000
485	A	487	TYR	0	0.014	0.024	63.295	0.000	0.000	0.000	0.000	0.000	0.000
486	A	488	ILE	0	0.002	0.005	57.379	0.000	0.000	0.000	0.000	0.000	0.000
487	A	489	ASP	-1	-0.762	-0.872	60.843	-0.026	-0.026	0.000	0.000	0.000	0.000
488	A	490	VAL	0	0.032	0.005	56.605	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	491	PRO	0	0.003	-0.010	57.817	0.001	0.001	0.000	0.000	0.000	0.000
490	A	492	GLU	-1	-0.851	-0.919	54.308	-0.033	-0.033	0.000	0.000	0.000	0.000
491	A	493	ILE	0	-0.015	-0.006	57.202	0.000	0.000	0.000	0.000	0.000	0.000
492	A	494	LYS	1	0.876	0.930	59.892	0.029	0.029	0.000	0.000	0.000	0.000
493	A	495	LYS	1	0.867	0.935	61.850	0.028	0.028	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.831	0.923	62.283	0.025	0.025	0.000	0.000	0.000	0.000
495	A	497	ILE	0	-0.064	-0.030	58.803	0.000	0.000	0.000	0.000	0.000	0.000
496	A	498	TRP	0	-0.010	-0.016	62.916	0.000	0.000	0.000	0.000	0.000	0.000
497	A	499	PHE	0	0.016	-0.029	58.450	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	500	GLY	0	0.034	0.021	63.764	0.001	0.001	0.000	0.000	0.000	0.000
499	A	501	CYS	0	-0.028	-0.006	63.260	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	GLU	-1	-0.821	-0.866	65.176	-0.030	-0.030	0.000	0.000	0.000	0.000
501	A	503	SER	0	-0.046	-0.035	63.617	0.001	0.001	0.000	0.000	0.000	0.000
502	A	504	THR	0	0.073	-0.001	64.898	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	505	GLU	-1	-0.852	-0.885	61.172	-0.032	-0.032	0.000	0.000	0.000	0.000
504	A	506	GLU	-1	-0.776	-0.873	59.657	-0.034	-0.034	0.000	0.000	0.000	0.000
505	A	507	PHE	0	0.035	0.036	60.300	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	508	LYS	1	0.882	0.931	61.606	0.025	0.025	0.000	0.000	0.000	0.000
507	A	509	SER	0	-0.032	-0.015	56.291	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	510	CYS	0	-0.059	-0.028	56.941	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	511	VAL	0	0.052	0.030	57.568	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	512	GLU	-1	-0.804	-0.874	55.663	-0.033	-0.033	0.000	0.000	0.000	0.000
511	A	513	ALA	0	-0.023	-0.004	53.418	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	514	LEU	0	0.033	0.012	53.523	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	515	ARG	1	0.851	0.912	55.110	0.030	0.030	0.000	0.000	0.000	0.000
514	A	516	THR	0	-0.131	-0.060	51.326	0.000	0.000	0.000	0.000	0.000	0.000
515	A	517	ILE	0	-0.073	-0.033	49.039	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	518	LEU	0	0.016	0.025	50.785	-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:3:ALA)