FMO DATABASE

FMODB ID: LJYG9

Calculation Name: 3FOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FOA

Chain ID: A

ChEMBL ID:

UniProt ID: P13332

Base Structure: X-ray

Registration Date: 2023-06-19

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	479
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8128889.563878
FMO2-HF: Nuclear repulsion	7950236.204481
FMO2-HF: Total energy	-178653.359398
FMO2-MP2: Total energy	-179180.960898

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:21:ASN)

Summations of interaction energy for fragment #1(A:21:ASN)

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.
-21.696	-18.583	8.554	-4.265	-7.403	0.029

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.031

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	23	SER	0	-0.035	-0.005	2.407	-5.442	-2.241	1.058	-1.808	-2.452	0.010
4	A	24	THR	0	0.027	-0.002	2.182	-9.585	-10.660	7.258	-2.656	-3.528	0.017
5	A	25	GLY	0	0.091	0.050	3.238	-0.943	-1.008	0.133	0.498	-0.566	0.003
6	A	26	THR	0	-0.071	-0.021	5.396	-1.144	-1.030	-0.001	-0.002	-0.110	0.000
7	A	27	ALA	0	-0.030	-0.013	7.259	0.635	0.635	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.059	0.023	10.419	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.046	-0.028	13.683	0.099	0.099	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.041	0.029	16.533	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	31	GLY	0	0.007	-0.002	19.950	0.032	0.032	0.000	0.000	0.000	0.000
12	A	32	LYS	1	0.801	0.907	22.828	0.244	0.244	0.000	0.000	0.000	0.000
13	A	33	PHE	0	0.053	0.006	19.041	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	34	GLN	0	0.055	0.030	24.635	0.013	0.013	0.000	0.000	0.000	0.000
15	A	35	TRP	0	-0.050	-0.023	24.012	0.039	0.039	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.035	0.009	23.577	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.058	0.022	20.453	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	38	ALA	0	-0.039	-0.028	22.771	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.015	0.005	23.426	0.001	0.001	0.000	0.000	0.000	0.000
20	A	40	GLN	0	-0.007	-0.024	20.615	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	41	ILE	0	0.016	0.032	14.826	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.894	0.955	15.047	0.814	0.814	0.000	0.000	0.000	0.000
23	A	43	GLN	0	0.015	0.001	8.398	0.058	0.058	0.000	0.000	0.000	0.000
24	A	44	VAL	0	-0.045	-0.026	11.497	0.165	0.165	0.000	0.000	0.000	0.000
25	A	45	THR	0	-0.010	-0.007	7.752	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	46	ASN	0	-0.017	-0.019	9.961	-0.141	-0.141	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.732	-0.830	12.554	-0.539	-0.539	0.000	0.000	0.000	0.000
28	A	48	VAL	0	-0.033	-0.033	15.655	0.042	0.042	0.000	0.000	0.000	0.000
29	A	49	ASP	-1	-0.814	-0.917	13.542	-1.059	-1.059	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.039	0.036	15.478	0.006	0.006	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.045	0.001	17.190	0.064	0.064	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.039	-0.001	19.449	0.079	0.079	0.000	0.000	0.000	0.000
33	A	53	THR	0	-0.062	-0.030	18.165	0.034	0.034	0.000	0.000	0.000	0.000
34	A	54	PHE	0	-0.035	-0.071	17.233	0.007	0.007	0.000	0.000	0.000	0.000
35	A	55	GLY	0	0.048	0.048	21.746	0.029	0.029	0.000	0.000	0.000	0.000
36	A	56	GLN	0	-0.012	0.014	22.768	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.047	-0.037	24.372	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	58	THR	0	0.101	0.046	25.916	0.023	0.023	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.036	-0.021	28.645	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	60	GLU	-1	-0.817	-0.892	30.479	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	61	THR	0	-0.021	-0.005	24.409	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	62	ALA	0	-0.035	-0.035	24.903	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	63	ASP	-1	-0.863	-0.945	23.682	-0.333	-0.333	0.000	0.000	0.000	0.000
44	A	64	TYR	0	-0.009	-0.005	21.211	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	65	PHE	0	0.022	0.001	19.672	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.039	-0.021	19.020	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	67	SER	0	-0.002	-0.026	18.277	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.060	0.040	15.076	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	69	MET	0	0.085	0.054	14.775	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	70	ASN	0	-0.057	-0.036	15.164	0.002	0.002	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.004	0.016	8.597	0.062	0.062	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.021	-0.003	9.777	-0.128	-0.128	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.057	-0.009	10.909	0.024	0.024	0.000	0.000	0.000	0.000
54	A	74	TYR	0	-0.146	-0.115	10.295	0.158	0.158	0.000	0.000	0.000	0.000
55	A	75	GLY	0	0.007	0.017	7.730	-0.188	-0.188	0.000	0.000	0.000	0.000
56	A	76	ASN	0	-0.067	-0.026	3.164	-0.455	0.373	0.107	-0.296	-0.640	-0.001
57	A	77	ASP	-1	-0.804	-0.899	5.053	-3.567	-3.457	-0.001	-0.001	-0.107	0.000
58	A	78	LEU	0	0.003	0.015	6.632	0.281	0.281	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.820	0.897	7.964	1.993	1.993	0.000	0.000	0.000	0.000
60	A	80	VAL	0	-0.009	-0.014	12.677	0.095	0.095	0.000	0.000	0.000	0.000
61	A	81	VAL	0	0.033	0.027	16.226	0.016	0.016	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.751	0.870	19.777	0.381	0.381	0.000	0.000	0.000	0.000
63	A	83	ALA	0	0.013	0.011	22.733	0.021	0.021	0.000	0.000	0.000	0.000
64	A	84	VAL	0	-0.082	-0.047	25.814	0.002	0.002	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.698	-0.812	28.967	-0.193	-0.193	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.783	0.830	28.613	0.244	0.244	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.923	-0.960	33.234	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	88	THR	0	-0.085	-0.051	35.752	0.007	0.007	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.020	0.021	32.008	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	90	LYS	1	0.856	0.889	33.952	0.175	0.175	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.018	-0.002	30.166	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	92	SER	0	0.060	0.017	33.742	0.008	0.008	0.000	0.000	0.000	0.000
73	A	93	SER	0	-0.071	-0.044	35.776	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	94	PRO	0	0.053	0.018	38.509	0.004	0.004	0.000	0.000	0.000	0.000
75	A	95	ILE	0	0.011	-0.004	41.408	0.009	0.009	0.000	0.000	0.000	0.000
76	A	96	ALA	0	0.011	0.024	41.269	0.008	0.008	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.025	0.021	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	98	ASN	0	-0.095	-0.049	46.049	0.010	0.010	0.000	0.000	0.000	0.000
79	A	99	ILE	0	0.041	0.015	48.935	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.883	-0.923	51.296	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	101	TYR	0	-0.029	-0.032	53.198	0.005	0.005	0.000	0.000	0.000	0.000
82	A	102	THR	0	0.007	0.001	55.762	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	103	ILE	0	-0.023	-0.013	58.321	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	SER	0	0.018	0.019	61.081	0.000	0.000	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.046	-0.023	63.641	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	PRO	0	-0.011	0.004	63.404	0.000	0.000	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.063	0.021	65.602	0.002	0.002	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.034	-0.014	68.387	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	ASN	0	-0.052	-0.050	70.168	0.001	0.001	0.000	0.000	0.000	0.000
90	A	110	TYR	0	0.014	0.033	66.096	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	ALA	0	-0.004	-0.026	65.763	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	VAL	0	0.002	-0.029	59.620	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	113	GLY	0	-0.010	0.030	60.610	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	ASP	-1	-0.854	-0.927	62.122	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.840	0.883	61.036	0.063	0.063	0.000	0.000	0.000	0.000
96	A	116	ILE	0	-0.065	-0.040	59.879	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	THR	0	-0.001	0.001	61.823	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.038	-0.011	58.464	0.001	0.001	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.815	0.899	61.712	0.055	0.055	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.084	-0.079	61.686	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.006	-0.009	63.715	0.002	0.002	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.066	-0.036	67.106	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.866	-0.924	66.099	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.889	-0.938	64.855	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.052	-0.016	58.596	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.862	-0.954	56.258	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	127	THR	0	0.013	0.003	59.783	0.002	0.002	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.870	-0.921	57.569	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.021	0.027	57.512	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.923	0.961	57.264	0.075	0.075	0.000	0.000	0.000	0.000
111	A	131	ILE	0	-0.015	-0.001	58.314	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.083	-0.053	55.187	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.858	-0.919	55.324	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.010	0.025	58.943	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.773	-0.893	61.815	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	136	ALA	0	-0.014	-0.007	63.791	0.000	0.000	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.834	-0.910	67.033	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.031	0.032	66.737	0.001	0.001	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.754	0.863	65.412	0.052	0.052	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.044	-0.028	61.066	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.864	0.933	58.684	0.061	0.061	0.000	0.000	0.000	0.000
122	A	142	LYS	1	0.879	0.940	52.264	0.083	0.083	0.000	0.000	0.000	0.000
123	A	143	ILE	0	0.003	0.014	56.391	0.003	0.003	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.024	-0.011	50.689	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	145	ILE	0	0.028	0.007	54.366	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	PRO	0	0.042	0.032	52.238	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	147	THR	0	-0.012	-0.024	49.490	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	ALA	0	0.005	0.004	50.636	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.901	0.958	51.589	0.077	0.077	0.000	0.000	0.000	0.000
130	A	150	ILE	0	0.044	0.028	54.060	0.001	0.001	0.000	0.000	0.000	0.000
131	A	151	ILE	0	0.030	0.013	48.260	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.042	-0.003	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	153	LYS	1	0.897	0.934	53.459	0.071	0.071	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.012	-0.004	53.938	0.001	0.001	0.000	0.000	0.000	0.000
135	A	155	LYS	1	0.878	0.938	46.681	0.116	0.116	0.000	0.000	0.000	0.000
136	A	156	GLU	-1	-0.926	-0.939	53.267	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	157	VAL	0	-0.004	0.000	56.185	0.003	0.003	0.000	0.000	0.000	0.000
138	A	158	GLY	0	-0.009	0.005	55.419	0.002	0.002	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.842	-0.883	55.547	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	160	TYR	0	0.027	0.025	47.174	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	161	PRO	0	-0.002	-0.012	48.623	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	162	THR	0	0.010	-0.022	51.596	0.001	0.001	0.000	0.000	0.000	0.000
143	A	163	LEU	0	0.032	0.017	54.232	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.023	0.012	56.988	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	SER	0	-0.055	-0.020	59.519	0.002	0.002	0.000	0.000	0.000	0.000
146	A	166	ASN	0	-0.059	-0.035	62.481	0.004	0.004	0.000	0.000	0.000	0.000
147	A	167	TRP	0	-0.018	-0.019	58.357	0.000	0.000	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.013	-0.002	61.828	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.014	-0.006	61.196	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.832	-0.881	63.325	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	171	ILE	0	-0.041	-0.032	64.599	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	172	SER	0	0.045	0.029	66.583	0.001	0.001	0.000	0.000	0.000	0.000
153	A	173	SER	0	-0.028	0.012	68.083	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	SER	0	0.040	-0.030	70.845	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.101	-0.014	68.058	0.000	0.000	0.000	0.000	0.000	0.000
156	A	176	SER	0	-0.028	-0.023	70.008	0.002	0.002	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.003	0.009	70.724	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.006	-0.020	70.993	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	179	ALA	0	-0.013	-0.029	70.609	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.057	0.049	65.978	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.035	-0.009	65.522	0.001	0.001	0.000	0.000	0.000	0.000
162	A	182	ILE	0	-0.013	-0.002	59.985	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	183	THR	0	0.003	-0.003	60.847	0.002	0.002	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.014	-0.006	57.434	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	185	GLY	0	0.006	0.001	55.598	0.002	0.002	0.000	0.000	0.000	0.000
166	A	186	LYS	1	0.978	0.994	51.592	0.096	0.096	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.013	-0.010	48.173	0.000	0.000	0.000	0.000	0.000	0.000
168	A	188	ILE	0	-0.049	-0.019	45.647	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	189	THR	0	0.023	-0.002	44.128	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.824	-0.878	41.069	-0.157	-0.157	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.017	-0.031	37.227	0.006	0.006	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.013	0.009	40.463	0.002	0.002	0.000	0.000	0.000	0.000
173	A	193	ILE	0	-0.064	-0.035	35.075	0.002	0.002	0.000	0.000	0.000	0.000
174	A	194	LEU	0	-0.003	0.009	30.960	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.066	-0.024	29.806	0.006	0.006	0.000	0.000	0.000	0.000
176	A	196	ALA	0	0.026	0.005	27.595	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.756	-0.829	25.524	-0.293	-0.293	0.000	0.000	0.000	0.000
178	A	198	ILE	0	-0.035	-0.033	24.494	0.014	0.014	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.892	-0.951	26.165	-0.281	-0.281	0.000	0.000	0.000	0.000
180	A	200	ASN	0	-0.034	-0.029	29.026	0.032	0.032	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.038	0.014	29.024	0.010	0.010	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.947	-0.984	30.840	-0.171	-0.171	0.000	0.000	0.000	0.000
183	A	203	ALA	0	0.035	0.026	33.955	0.015	0.015	0.000	0.000	0.000	0.000
184	A	204	ALA	0	-0.001	0.008	34.358	0.010	0.010	0.000	0.000	0.000	0.000
185	A	205	MET	0	-0.070	-0.010	34.396	0.006	0.006	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.049	-0.037	37.089	0.013	0.013	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.070	0.049	39.847	0.005	0.005	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.025	-0.030	41.507	0.002	0.002	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.875	-0.943	43.834	-0.112	-0.112	0.000	0.000	0.000	0.000
190	A	210	PHE	0	0.031	0.019	38.871	0.002	0.002	0.000	0.000	0.000	0.000
191	A	211	GLN	0	0.000	-0.014	40.551	0.010	0.010	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.036	0.004	44.176	0.005	0.005	0.000	0.000	0.000	0.000
193	A	213	ASN	0	0.046	-0.004	45.732	0.009	0.009	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.013	0.023	41.207	0.002	0.002	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.907	0.968	45.717	0.100	0.100	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.854	0.957	49.163	0.096	0.096	0.000	0.000	0.000	0.000
197	A	217	TYR	0	-0.028	-0.046	48.079	0.004	0.004	0.000	0.000	0.000	0.000
198	A	218	GLY	0	-0.039	-0.016	49.072	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	219	ILE	0	-0.038	-0.010	44.428	0.000	0.000	0.000	0.000	0.000	0.000
200	A	220	PRO	0	0.029	0.004	41.277	0.000	0.000	0.000	0.000	0.000	0.000
201	A	221	GLY	0	0.045	0.026	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	222	VAL	0	-0.061	-0.037	35.771	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.011	0.002	33.341	0.008	0.008	0.000	0.000	0.000	0.000
204	A	224	ALA	0	0.018	0.003	31.622	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	225	LEU	0	-0.012	0.003	25.157	0.007	0.007	0.000	0.000	0.000	0.000
206	A	226	TYR	0	-0.016	-0.007	22.577	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.037	0.027	27.668	0.011	0.011	0.000	0.000	0.000	0.000
208	A	228	GLY	0	0.098	0.010	29.171	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.795	-0.870	31.421	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	230	LEU	0	-0.099	-0.045	27.896	0.012	0.012	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.022	-0.005	31.766	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	232	ASP	-1	-0.812	-0.882	32.710	-0.176	-0.176	0.000	0.000	0.000	0.000
213	A	233	LYS	1	0.837	0.935	31.400	0.245	0.245	0.000	0.000	0.000	0.000
214	A	234	ILE	0	-0.039	-0.021	30.618	0.002	0.002	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.784	-0.857	34.914	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	236	ILE	0	-0.006	0.001	35.959	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.766	-0.841	38.271	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	238	ILE	0	-0.010	-0.007	40.162	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	239	VAL	0	0.016	0.006	42.299	0.007	0.007	0.000	0.000	0.000	0.000
220	A	240	SER	0	0.051	0.048	43.831	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.834	0.901	46.234	0.074	0.074	0.000	0.000	0.000	0.000
222	A	242	ALA	0	-0.018	0.002	47.610	0.004	0.004	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.894	-0.922	49.000	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	244	TYR	0	0.067	0.036	43.524	0.001	0.001	0.000	0.000	0.000	0.000
225	A	245	ALA	0	-0.015	-0.006	47.965	0.001	0.001	0.000	0.000	0.000	0.000
226	A	246	LYS	1	0.916	0.956	50.729	0.065	0.065	0.000	0.000	0.000	0.000
227	A	247	GLY	0	0.063	0.035	48.014	0.000	0.000	0.000	0.000	0.000	0.000
228	A	248	ALA	0	-0.014	0.013	48.266	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	249	SER	0	-0.021	-0.021	50.211	0.000	0.000	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.025	-0.024	50.185	0.000	0.000	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.001	0.000	50.510	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	252	LEU	0	0.006	0.026	45.365	0.002	0.002	0.000	0.000	0.000	0.000
233	A	253	PRO	0	0.040	0.015	49.291	0.000	0.000	0.000	0.000	0.000	0.000
234	A	254	ILE	0	-0.003	0.002	45.351	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	255	TYR	0	-0.028	0.023	45.874	0.005	0.005	0.000	0.000	0.000	0.000
236	A	256	PRO	0	0.059	0.008	44.670	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	257	GLY	0	0.029	0.012	47.204	0.005	0.005	0.000	0.000	0.000	0.000
238	A	258	GLY	0	0.064	0.022	48.962	0.005	0.005	0.000	0.000	0.000	0.000
239	A	259	GLY	0	-0.023	-0.005	50.376	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	260	THR	0	-0.042	-0.026	50.660	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	261	ARG	1	0.774	0.839	41.977	0.124	0.124	0.000	0.000	0.000	0.000
242	A	262	ALA	0	-0.037	-0.010	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	263	SER	0	0.000	-0.015	46.416	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	264	THR	0	0.023	-0.012	42.161	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	ALA	0	0.062	0.042	42.188	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.935	0.954	42.369	0.076	0.076	0.000	0.000	0.000	0.000
247	A	267	ALA	0	-0.071	-0.035	43.871	0.004	0.004	0.000	0.000	0.000	0.000
248	A	268	VAL	0	-0.007	0.009	37.615	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	269	PHE	0	-0.044	-0.011	36.310	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	270	GLY	0	0.004	0.008	39.322	0.006	0.006	0.000	0.000	0.000	0.000
251	A	271	TYR	0	-0.001	-0.024	38.503	0.004	0.004	0.000	0.000	0.000	0.000
252	A	272	GLY	0	0.037	0.021	40.345	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	273	PRO	0	-0.006	-0.007	42.562	0.000	0.000	0.000	0.000	0.000	0.000
254	A	274	GLN	0	-0.035	-0.013	42.542	0.010	0.010	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.025	-0.019	44.576	0.003	0.003	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.796	-0.913	46.183	-0.075	-0.075	0.000	0.000	0.000	0.000
257	A	277	SER	0	-0.010	0.014	44.355	0.001	0.001	0.000	0.000	0.000	0.000
258	A	278	GLN	0	0.021	0.025	40.959	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	279	TYR	0	-0.005	-0.007	41.094	0.006	0.006	0.000	0.000	0.000	0.000
260	A	280	ALA	0	-0.026	-0.015	39.796	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	281	ILE	0	0.007	0.001	35.509	0.002	0.002	0.000	0.000	0.000	0.000
262	A	282	ILE	0	-0.008	-0.019	36.211	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	283	VAL	0	0.002	0.011	32.206	0.005	0.005	0.000	0.000	0.000	0.000
264	A	284	ARG	1	0.894	0.924	34.027	0.135	0.135	0.000	0.000	0.000	0.000
265	A	285	ARG	1	0.990	1.006	27.535	0.277	0.277	0.000	0.000	0.000	0.000
266	A	286	ASN	0	-0.030	-0.034	33.392	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	287	ASP	-1	-0.893	-0.935	35.674	-0.146	-0.146	0.000	0.000	0.000	0.000
268	A	288	ALA	0	-0.027	-0.006	32.356	0.006	0.006	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.027	-0.018	34.158	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	290	VAL	0	-0.030	-0.006	28.420	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	291	GLN	0	0.050	0.049	28.724	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	292	SER	0	-0.018	-0.006	31.298	0.012	0.012	0.000	0.000	0.000	0.000
273	A	293	VAL	0	-0.031	-0.008	32.333	0.000	0.000	0.000	0.000	0.000	0.000
274	A	294	VAL	0	0.010	0.005	34.597	0.007	0.007	0.000	0.000	0.000	0.000
275	A	295	LEU	0	0.017	0.024	33.455	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	296	SER	0	-0.018	-0.031	37.625	0.011	0.011	0.000	0.000	0.000	0.000
277	A	297	THR	0	0.042	0.023	39.303	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	298	LYS	1	0.922	0.960	41.784	0.082	0.082	0.000	0.000	0.000	0.000
279	A	299	ARG	1	1.008	1.007	37.692	0.124	0.124	0.000	0.000	0.000	0.000
280	A	300	GLY	0	-0.009	0.001	38.775	0.007	0.007	0.000	0.000	0.000	0.000
281	A	301	GLY	0	-0.025	-0.017	38.903	0.000	0.000	0.000	0.000	0.000	0.000
282	A	302	LYS	1	0.864	0.964	36.225	0.097	0.097	0.000	0.000	0.000	0.000
283	A	303	ASP	-1	-0.748	-0.870	34.144	-0.121	-0.121	0.000	0.000	0.000	0.000
284	A	304	ILE	0	-0.087	-0.051	37.247	0.005	0.005	0.000	0.000	0.000	0.000
285	A	305	TYR	0	-0.053	-0.034	33.152	0.008	0.008	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.911	-0.969	34.050	-0.091	-0.091	0.000	0.000	0.000	0.000
287	A	307	SER	0	0.012	0.008	31.563	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	308	ASN	0	-0.125	-0.099	32.900	0.006	0.006	0.000	0.000	0.000	0.000
289	A	309	ILE	0	0.021	0.034	33.136	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	310	TYR	0	-0.102	-0.070	35.233	0.007	0.007	0.000	0.000	0.000	0.000
291	A	311	ILE	0	0.025	-0.001	34.893	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	312	ASP	-1	-0.729	-0.830	33.772	-0.162	-0.162	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.847	-0.913	32.102	-0.166	-0.166	0.000	0.000	0.000	0.000
294	A	314	PHE	0	-0.044	-0.034	29.746	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	315	PHE	0	0.030	-0.005	28.866	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	316	ALA	0	-0.001	0.024	27.996	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	317	LYS	1	0.871	0.942	25.467	0.192	0.192	0.000	0.000	0.000	0.000
298	A	318	GLY	0	0.048	0.023	23.095	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	319	GLY	0	-0.006	0.025	24.125	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	320	SER	0	-0.086	-0.092	26.607	0.011	0.011	0.000	0.000	0.000	0.000
301	A	321	GLU	-1	-0.826	-0.902	21.415	-0.449	-0.449	0.000	0.000	0.000	0.000
302	A	322	TYR	0	-0.052	-0.032	24.735	0.004	0.004	0.000	0.000	0.000	0.000
303	A	323	ILE	0	-0.024	-0.007	28.228	0.009	0.009	0.000	0.000	0.000	0.000
304	A	324	PHE	0	0.068	0.024	28.862	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	325	ALA	0	-0.033	-0.019	31.852	0.011	0.011	0.000	0.000	0.000	0.000
306	A	326	THR	0	-0.011	-0.026	34.821	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	327	ALA	0	-0.049	-0.033	37.542	0.007	0.007	0.000	0.000	0.000	0.000
308	A	328	GLN	0	-0.045	-0.022	40.432	0.012	0.012	0.000	0.000	0.000	0.000
309	A	329	ASN	0	-0.042	-0.050	42.476	0.003	0.003	0.000	0.000	0.000	0.000
310	A	330	TRP	0	0.011	0.017	38.606	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	331	PRO	0	-0.019	-0.001	44.398	0.005	0.005	0.000	0.000	0.000	0.000
312	A	332	GLU	-1	-0.922	-0.970	47.147	-0.083	-0.083	0.000	0.000	0.000	0.000
313	A	333	GLY	0	-0.051	-0.028	48.371	0.002	0.002	0.000	0.000	0.000	0.000
314	A	334	PHE	0	-0.003	0.001	44.347	0.001	0.001	0.000	0.000	0.000	0.000
315	A	335	SER	0	-0.026	-0.063	46.149	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	336	GLY	0	-0.024	-0.024	45.503	0.005	0.005	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.045	-0.004	42.574	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	338	LEU	0	-0.005	-0.004	40.067	0.004	0.004	0.000	0.000	0.000	0.000
319	A	339	THR	0	0.002	-0.009	40.759	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	340	LEU	0	-0.082	-0.026	35.008	0.003	0.003	0.000	0.000	0.000	0.000
321	A	341	SER	0	-0.007	-0.007	38.962	0.002	0.002	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.023	0.003	39.417	0.000	0.000	0.000	0.000	0.000	0.000
323	A	343	GLY	0	0.023	-0.007	35.639	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	344	LEU	0	-0.108	-0.058	34.867	0.005	0.005	0.000	0.000	0.000	0.000
325	A	345	SER	0	-0.063	0.004	30.200	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	346	SER	0	0.052	0.016	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	347	ASN	0	-0.051	-0.043	28.257	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	348	ALA	0	-0.052	-0.025	31.485	0.005	0.005	0.000	0.000	0.000	0.000
329	A	349	GLU	-1	-0.892	-0.964	35.054	-0.173	-0.173	0.000	0.000	0.000	0.000
330	A	350	VAL	0	-0.031	0.010	28.661	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	351	THR	-1	-0.819	-0.903	32.094	-0.185	-0.185	0.000	0.000	0.000	0.000
332	A	352	ALA	0	0.013	-0.009	30.674	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	353	GLY	0	0.012	-0.005	29.601	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	354	ASH	0	-0.009	-0.019	29.563	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	355	LEU	0	-0.050	-0.024	25.232	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	356	MET	0	-0.082	-0.030	25.213	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	357	GLU	-1	-0.828	-0.912	25.971	-0.244	-0.244	0.000	0.000	0.000	0.000
338	A	358	ALA	0	-0.003	-0.002	23.116	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	359	TRP	0	-0.026	-0.019	17.563	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	360	ASP	-1	-0.820	-0.925	20.968	-0.266	-0.266	0.000	0.000	0.000	0.000
341	A	361	PHE	0	-0.079	-0.036	20.341	0.002	0.002	0.000	0.000	0.000	0.000
342	A	362	PHE	0	0.002	-0.017	14.744	-0.054	-0.054	0.000	0.000	0.000	0.000
343	A	363	ALA	0	-0.038	-0.025	17.987	0.016	0.016	0.000	0.000	0.000	0.000
344	A	364	ASP	-1	-0.811	-0.891	19.316	-0.259	-0.259	0.000	0.000	0.000	0.000
345	A	365	ARG	1	0.862	0.928	15.470	0.001	0.001	0.000	0.000	0.000	0.000
346	A	366	GLU	-1	-1.045	-1.004	15.938	-0.136	-0.136	0.000	0.000	0.000	0.000
347	A	367	SER	0	-0.061	-0.057	17.456	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	368	VAL	0	-0.027	-0.007	14.183	-0.085	-0.085	0.000	0.000	0.000	0.000
349	A	369	ASP	-1	-0.839	-0.892	9.020	-1.142	-1.142	0.000	0.000	0.000	0.000
350	A	370	VAL	0	-0.002	-0.012	9.806	-0.305	-0.305	0.000	0.000	0.000	0.000
351	A	371	GLN	0	-0.021	-0.012	6.441	0.269	0.269	0.000	0.000	0.000	0.000
352	A	372	LEU	0	-0.064	-0.028	9.092	0.140	0.140	0.000	0.000	0.000	0.000
353	A	373	PHE	0	0.046	0.001	12.136	-0.108	-0.108	0.000	0.000	0.000	0.000
354	A	374	ILE	0	-0.067	-0.021	13.523	0.076	0.076	0.000	0.000	0.000	0.000
355	A	375	ALA	0	0.086	0.034	16.895	0.010	0.010	0.000	0.000	0.000	0.000
356	A	376	GLY	0	0.011	-0.015	20.603	0.022	0.022	0.000	0.000	0.000	0.000
357	A	377	SER	0	0.003	0.008	20.321	0.031	0.031	0.000	0.000	0.000	0.000
358	A	378	CYS	0	0.011	0.015	22.324	0.008	0.008	0.000	0.000	0.000	0.000
359	A	379	ALA	0	-0.069	-0.026	25.365	0.028	0.028	0.000	0.000	0.000	0.000
360	A	380	GLY	0	-0.042	-0.063	27.309	0.024	0.024	0.000	0.000	0.000	0.000
361	A	381	GLU	-1	-0.783	-0.846	28.658	-0.247	-0.247	0.000	0.000	0.000	0.000
362	A	382	SER	0	0.083	0.028	30.846	0.007	0.007	0.000	0.000	0.000	0.000
363	A	383	LEU	0	-0.003	0.023	33.227	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	384	GLU	-1	-0.923	-0.981	33.314	-0.136	-0.136	0.000	0.000	0.000	0.000
365	A	385	THR	0	0.084	0.040	30.002	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	386	ALA	0	-0.074	-0.018	29.207	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	387	SER	0	-0.054	-0.032	28.674	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	388	THR	0	-0.033	-0.040	29.387	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.064	0.053	25.349	0.001	0.001	0.000	0.000	0.000	0.000
370	A	390	GLN	0	0.043	0.011	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
371	A	391	LYS	1	0.825	0.902	25.072	0.119	0.119	0.000	0.000	0.000	0.000
372	A	392	HIS	0	-0.044	-0.012	25.559	0.011	0.011	0.000	0.000	0.000	0.000
373	A	393	VAL	0	0.047	0.027	20.469	0.003	0.003	0.000	0.000	0.000	0.000
374	A	394	VAL	0	0.011	-0.016	21.857	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	395	SER	0	-0.105	-0.037	23.154	0.024	0.024	0.000	0.000	0.000	0.000
376	A	396	ILE	0	0.016	0.032	19.794	0.006	0.006	0.000	0.000	0.000	0.000
377	A	397	GLY	0	0.034	-0.023	19.049	0.004	0.004	0.000	0.000	0.000	0.000
378	A	398	ASP	-1	-0.833	-0.884	19.830	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	399	VAL	0	-0.065	-0.034	22.847	0.025	0.025	0.000	0.000	0.000	0.000
380	A	400	ARG	1	0.781	0.899	14.482	0.308	0.308	0.000	0.000	0.000	0.000
381	A	401	GLN	0	-0.066	-0.023	18.897	0.054	0.054	0.000	0.000	0.000	0.000
382	A	402	ASP	-1	-0.898	-0.947	12.624	0.057	0.057	0.000	0.000	0.000	0.000
383	A	403	CYS	0	-0.007	0.030	13.362	-0.072	-0.072	0.000	0.000	0.000	0.000
384	A	404	LEU	0	-0.007	-0.005	14.095	0.074	0.074	0.000	0.000	0.000	0.000
385	A	405	VAL	0	0.020	0.040	15.728	-0.077	-0.077	0.000	0.000	0.000	0.000
386	A	406	LEU	0	-0.069	-0.027	14.580	0.045	0.045	0.000	0.000	0.000	0.000
387	A	407	CYS	0	-0.046	-0.029	18.937	-0.035	-0.035	0.000	0.000	0.000	0.000
388	A	408	SER	0	-0.030	-0.051	22.235	0.022	0.022	0.000	0.000	0.000	0.000
389	A	409	PRO	0	-0.014	0.027	24.680	0.006	0.006	0.000	0.000	0.000	0.000
390	A	410	PRO	0	0.089	0.044	28.190	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	411	ARG	1	0.977	0.980	29.470	0.206	0.206	0.000	0.000	0.000	0.000
392	A	412	GLU	-1	-0.932	-0.965	31.620	-0.126	-0.126	0.000	0.000	0.000	0.000
393	A	413	THR	0	-0.032	-0.021	32.514	0.013	0.013	0.000	0.000	0.000	0.000
394	A	414	VAL	0	0.006	-0.013	30.311	0.009	0.009	0.000	0.000	0.000	0.000
395	A	415	VAL	0	-0.024	0.004	31.220	0.004	0.004	0.000	0.000	0.000	0.000
396	A	416	GLY	0	-0.021	0.004	33.888	0.005	0.005	0.000	0.000	0.000	0.000
397	A	417	ILE	0	-0.069	-0.022	36.886	0.008	0.008	0.000	0.000	0.000	0.000
398	A	418	PRO	0	0.045	0.024	38.007	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	419	VAL	0	0.079	0.003	36.095	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	420	THR	0	-0.037	-0.012	38.348	0.000	0.000	0.000	0.000	0.000	0.000
401	A	421	ARG	1	0.997	0.996	40.842	0.072	0.072	0.000	0.000	0.000	0.000
402	A	422	ALA	0	0.007	0.022	35.691	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	423	VAL	0	0.019	0.001	35.149	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	424	ASP	-1	-0.872	-0.927	36.716	-0.058	-0.058	0.000	0.000	0.000	0.000
405	A	425	ASN	0	-0.066	-0.025	36.727	0.006	0.006	0.000	0.000	0.000	0.000
406	A	426	LEU	0	0.036	0.013	30.280	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	427	VAL	0	-0.011	-0.008	33.957	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	428	ASN	0	-0.008	-0.029	35.843	0.006	0.006	0.000	0.000	0.000	0.000
409	A	429	TRP	0	0.050	0.028	28.353	0.003	0.003	0.000	0.000	0.000	0.000
410	A	430	ARG	1	0.805	0.893	29.551	0.082	0.082	0.000	0.000	0.000	0.000
411	A	431	THR	0	-0.075	-0.023	33.303	0.006	0.006	0.000	0.000	0.000	0.000
412	A	432	ALA	0	0.048	0.003	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	433	ALA	0	-0.079	-0.031	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	434	GLY	0	0.008	0.011	41.934	0.000	0.000	0.000	0.000	0.000	0.000
415	A	435	SER	0	-0.005	-0.010	41.078	0.002	0.002	0.000	0.000	0.000	0.000
416	A	436	TYR	0	-0.006	0.009	37.042	0.001	0.001	0.000	0.000	0.000	0.000
417	A	437	THR	0	0.034	0.024	38.294	0.000	0.000	0.000	0.000	0.000	0.000
418	A	438	ASP	-1	-0.821	-0.895	39.212	-0.094	-0.094	0.000	0.000	0.000	0.000
419	A	439	ASN	0	-0.037	-0.021	35.467	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	440	ASN	0	-0.003	0.002	34.896	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	441	PHE	0	0.047	0.001	25.286	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	442	ASN	0	-0.064	-0.020	30.605	0.004	0.004	0.000	0.000	0.000	0.000
423	A	443	ILE	0	0.019	0.013	26.557	0.006	0.006	0.000	0.000	0.000	0.000
424	A	444	SER	0	-0.044	-0.039	28.309	0.001	0.001	0.000	0.000	0.000	0.000
425	A	445	SER	0	0.021	-0.008	23.530	0.015	0.015	0.000	0.000	0.000	0.000
426	A	446	THR	0	-0.018	-0.008	21.640	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	447	TYR	0	-0.029	-0.033	17.678	0.028	0.028	0.000	0.000	0.000	0.000
428	A	448	ALA	0	-0.007	0.008	19.704	-0.036	-0.036	0.000	0.000	0.000	0.000
429	A	449	ALA	0	-0.019	0.009	19.299	0.024	0.024	0.000	0.000	0.000	0.000
430	A	450	ILE	0	-0.035	-0.031	21.406	-0.034	-0.034	0.000	0.000	0.000	0.000
431	A	451	ASP	-1	-0.776	-0.907	21.907	-0.236	-0.236	0.000	0.000	0.000	0.000
432	A	452	GLY	0	0.032	0.043	24.053	0.000	0.000	0.000	0.000	0.000	0.000
433	A	453	ASN	0	-0.069	-0.059	26.350	0.001	0.001	0.000	0.000	0.000	0.000
434	A	454	TYR	0	0.011	0.041	24.657	-0.025	-0.025	0.000	0.000	0.000	0.000
435	A	455	LYS	1	0.848	0.928	19.626	0.439	0.439	0.000	0.000	0.000	0.000
436	A	456	TYR	0	-0.023	-0.013	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	457	GLN	0	0.008	0.003	20.925	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	458	TYR	0	-0.007	-0.032	25.346	0.010	0.010	0.000	0.000	0.000	0.000
439	A	459	ASP	-1	-0.777	-0.886	25.055	-0.353	-0.353	0.000	0.000	0.000	0.000
440	A	460	LYS	1	0.838	0.899	19.982	0.481	0.481	0.000	0.000	0.000	0.000
441	A	461	TYR	0	-0.062	-0.050	20.788	0.016	0.016	0.000	0.000	0.000	0.000
442	A	462	ASN	0	-0.115	-0.068	27.177	0.030	0.030	0.000	0.000	0.000	0.000
443	A	463	ASP	-1	-0.874	-0.898	29.238	-0.179	-0.179	0.000	0.000	0.000	0.000
444	A	464	VAL	0	-0.006	-0.010	29.911	0.019	0.019	0.000	0.000	0.000	0.000
445	A	465	ASN	0	-0.018	-0.005	29.452	-0.029	-0.029	0.000	0.000	0.000	0.000
446	A	466	ARG	1	0.855	0.906	26.916	0.287	0.287	0.000	0.000	0.000	0.000
447	A	467	TRP	0	-0.034	-0.023	27.823	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	468	VAL	0	-0.009	-0.013	22.653	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	469	PRO	0	0.037	-0.015	22.351	0.018	0.018	0.000	0.000	0.000	0.000
450	A	470	LEU	0	-0.035	-0.013	21.043	-0.036	-0.036	0.000	0.000	0.000	0.000
451	A	471	ALA	0	0.054	0.032	19.604	-0.034	-0.034	0.000	0.000	0.000	0.000
452	A	472	ALA	0	0.003	-0.002	17.020	-0.036	-0.036	0.000	0.000	0.000	0.000
453	A	473	ASP	-1	-0.840	-0.871	15.483	-0.571	-0.571	0.000	0.000	0.000	0.000
454	A	474	ILE	0	0.045	0.005	15.046	-0.069	-0.069	0.000	0.000	0.000	0.000
455	A	475	ALA	0	0.059	0.030	13.669	0.026	0.026	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.047	-0.003	10.562	-0.115	-0.115	0.000	0.000	0.000	0.000
457	A	477	LEU	0	-0.109	-0.055	10.755	-0.073	-0.073	0.000	0.000	0.000	0.000
458	A	478	CYS	0	-0.084	-0.056	11.606	0.181	0.181	0.000	0.000	0.000	0.000
459	A	479	ALA	0	0.030	0.008	6.708	0.107	0.107	0.000	0.000	0.000	0.000
460	A	480	ARG	1	0.820	0.934	6.856	0.777	0.777	0.000	0.000	0.000	0.000
461	A	481	THR	0	-0.001	-0.008	8.945	0.186	0.186	0.000	0.000	0.000	0.000
462	A	482	ASP	-1	-0.956	-0.961	10.208	0.483	0.483	0.000	0.000	0.000	0.000
463	A	483	ASN	0	-0.042	-0.037	7.207	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	484	VAL	0	0.010	0.038	6.680	-0.421	-0.421	0.000	0.000	0.000	0.000
465	A	496	ARG	1	0.963	0.966	16.004	0.073	0.073	0.000	0.000	0.000	0.000
466	A	497	GLY	0	0.036	0.018	18.025	0.024	0.024	0.000	0.000	0.000	0.000
467	A	498	GLN	0	-0.055	-0.024	19.139	-0.029	-0.029	0.000	0.000	0.000	0.000
468	A	499	ILE	0	0.035	0.026	18.339	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	500	LEU	0	-0.028	-0.012	14.818	0.039	0.039	0.000	0.000	0.000	0.000
470	A	501	ASN	0	-0.014	-0.019	18.313	0.020	0.020	0.000	0.000	0.000	0.000
471	A	502	VAL	0	-0.019	-0.001	21.850	0.006	0.006	0.000	0.000	0.000	0.000
472	A	503	ILE	0	-0.008	0.006	24.398	0.014	0.014	0.000	0.000	0.000	0.000
473	A	504	LYS	1	0.925	0.960	27.772	0.149	0.149	0.000	0.000	0.000	0.000
474	A	505	LEU	0	-0.004	0.013	25.103	-0.023	-0.023	0.000	0.000	0.000	0.000
475	A	506	ALA	0	-0.052	-0.011	29.179	0.013	0.013	0.000	0.000	0.000	0.000
476	A	507	ILE	0	-0.025	-0.015	30.760	0.012	0.012	0.000	0.000	0.000	0.000
477	A	508	GLU	-1	-0.898	-0.935	29.951	-0.125	-0.125	0.000	0.000	0.000	0.000
478	A	509	THR	0	-0.020	-0.042	30.042	0.006	0.006	0.000	0.000	0.000	0.000
479	A	510	PRO	0	-0.003	0.018	31.870	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:21:ASN)