FMO DATABASE

FMODB ID: J38G9

Calculation Name: 2Q06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q06

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PX50

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8717707.026797
FMO2-HF: Nuclear repulsion	8528590.973757
FMO2-HF: Total energy	-189116.05304
FMO2-MP2: Total energy	-189655.744379

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:22:ALA)

Summations of interaction energy for fragment #1(A:22: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.
-5.831	-2.64	5.453	-2.653	-5.99	0.033

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.018

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	24	GLU	-1	-0.890	-0.939	1.883	3.068	3.903	4.603	-1.587	-3.850	0.022
4	A	25	ILE	0	0.003	0.010	2.458	-6.632	-4.467	0.849	-1.015	-1.999	0.011
5	A	26	ARG	1	0.779	0.897	4.330	-1.246	-1.055	0.001	-0.051	-0.141	0.000
6	A	27	ALA	0	0.073	0.030	6.528	-0.223	-0.223	0.000	0.000	0.000	0.000
7	A	28	SER	0	-0.015	-0.023	6.888	-0.366	-0.366	0.000	0.000	0.000	0.000
8	A	29	VAL	0	-0.032	-0.011	8.793	-0.229	-0.229	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.038	0.011	10.691	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.888	0.954	11.949	-0.509	-0.509	0.000	0.000	0.000	0.000
11	A	32	MET	0	-0.054	-0.023	13.615	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	33	VAL	0	0.014	0.005	15.040	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.024	-0.010	16.634	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	35	GLY	0	-0.009	0.009	17.922	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	36	ILE	0	-0.068	-0.043	19.383	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.044	0.014	21.260	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	38	ARG	1	0.988	1.008	17.728	-0.246	-0.246	0.000	0.000	0.000	0.000
18	A	39	PHE	0	0.010	0.015	24.042	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	40	TYR	0	-0.078	-0.092	25.767	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.043	0.030	26.724	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	42	GLN	0	-0.015	-0.012	28.286	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	43	MET	0	-0.025	-0.026	29.995	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	44	CYS	0	-0.046	-0.034	31.103	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	45	THR	0	-0.007	0.003	33.559	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	46	GLU	-1	-0.918	-0.938	34.126	0.066	0.066	0.000	0.000	0.000	0.000
26	A	47	LEU	0	-0.069	-0.029	34.772	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	48	LYS	1	0.904	0.919	38.374	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.042	0.000	35.050	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	50	SER	0	0.035	0.023	37.955	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	ASP	-1	-0.751	-0.876	35.750	0.042	0.042	0.000	0.000	0.000	0.000
31	A	52	GLN	0	-0.026	-0.014	35.869	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.862	-0.957	37.162	0.034	0.034	0.000	0.000	0.000	0.000
33	A	54	GLY	0	0.031	0.030	33.918	0.001	0.001	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.890	0.999	32.089	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.054	-0.002	32.783	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	57	ILE	0	0.063	0.017	29.819	0.004	0.004	0.000	0.000	0.000	0.000
37	A	58	GLN	0	0.017	0.026	32.462	0.002	0.002	0.000	0.000	0.000	0.000
38	A	59	ASN	0	0.074	0.037	34.886	0.001	0.001	0.000	0.000	0.000	0.000
39	A	60	SER	0	0.030	0.029	28.703	0.005	0.005	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.052	-0.018	30.072	0.005	0.005	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.085	-0.085	31.267	0.002	0.002	0.000	0.000	0.000	0.000
42	A	63	ILE	0	0.080	0.039	29.840	0.002	0.002	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.719	-0.855	26.531	0.065	0.065	0.000	0.000	0.000	0.000
44	A	65	ARG	1	0.868	0.928	28.510	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	66	MET	0	-0.015	-0.013	30.551	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	67	VAL	0	0.020	0.018	26.386	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	LEU	0	-0.041	-0.019	24.893	0.002	0.002	0.000	0.000	0.000	0.000
48	A	69	SER	0	-0.036	-0.003	28.417	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	70	ALA	0	-0.024	-0.018	30.672	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	71	PHE	0	-0.033	-0.043	26.046	0.006	0.006	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.846	-0.886	28.901	0.062	0.062	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.901	-0.956	30.241	0.073	0.073	0.000	0.000	0.000	0.000
53	A	74	ARG	1	0.915	0.949	31.900	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.880	0.947	27.107	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	76	ASN	0	0.068	0.039	24.265	0.002	0.002	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.860	0.927	27.248	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	78	TYR	0	-0.010	-0.007	29.765	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.875	0.924	44.379	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.813	-0.924	41.850	0.040	0.040	0.000	0.000	0.000	0.000
60	A	89	PRO	0	-0.050	0.008	43.069	0.000	0.000	0.000	0.000	0.000	0.000
61	A	90	LYS	1	1.017	1.024	38.641	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.844	0.890	38.502	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	92	THR	0	-0.023	-0.043	34.319	0.000	0.000	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.060	0.028	37.421	0.002	0.002	0.000	0.000	0.000	0.000
65	A	94	GLY	0	-0.034	-0.016	37.314	0.001	0.001	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.023	-0.016	38.533	0.000	0.000	0.000	0.000	0.000	0.000
67	A	96	ILE	0	0.079	0.079	36.293	0.002	0.002	0.000	0.000	0.000	0.000
68	A	97	TYR	0	-0.019	-0.023	38.005	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	98	ARG	1	0.930	0.970	40.680	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.931	0.969	43.206	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	100	ARG	1	0.861	0.932	45.092	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.913	-0.942	48.255	0.019	0.019	0.000	0.000	0.000	0.000
73	A	102	GLY	0	0.050	0.029	49.832	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.910	0.961	48.787	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	104	TRP	0	0.045	0.017	39.984	0.002	0.002	0.000	0.000	0.000	0.000
76	A	105	VAL	0	-0.003	0.001	45.411	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.856	0.946	42.962	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.893	-0.966	43.225	0.031	0.031	0.000	0.000	0.000	0.000
79	A	108	LEU	0	-0.072	-0.030	41.745	0.002	0.002	0.000	0.000	0.000	0.000
80	A	109	ILE	0	0.028	0.044	37.607	0.000	0.000	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.019	-0.036	40.300	0.000	0.000	0.000	0.000	0.000	0.000
82	A	111	TYR	0	0.047	0.029	36.601	0.000	0.000	0.000	0.000	0.000	0.000
83	A	112	ASP	-1	-0.800	-0.877	37.932	0.053	0.053	0.000	0.000	0.000	0.000
84	A	113	LYS	1	0.936	0.992	33.775	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.854	-0.957	33.127	0.072	0.072	0.000	0.000	0.000	0.000
86	A	115	GLU	-1	-0.889	-0.937	33.920	0.079	0.079	0.000	0.000	0.000	0.000
87	A	116	ILE	0	0.000	-0.008	30.099	0.005	0.005	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.825	0.908	28.960	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.923	0.964	28.657	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	119	ILE	0	0.021	0.022	28.589	0.009	0.009	0.000	0.000	0.000	0.000
91	A	120	TRP	0	0.006	-0.005	21.018	0.008	0.008	0.000	0.000	0.000	0.000
92	A	121	ARG	1	0.965	0.980	24.132	-0.117	-0.117	0.000	0.000	0.000	0.000
93	A	122	GLN	0	0.009	0.009	23.824	0.024	0.024	0.000	0.000	0.000	0.000
94	A	123	ALA	0	-0.057	-0.011	24.183	0.003	0.003	0.000	0.000	0.000	0.000
95	A	124	ASN	0	-0.089	-0.057	19.884	0.033	0.033	0.000	0.000	0.000	0.000
96	A	125	ASN	0	-0.025	-0.004	19.487	0.026	0.026	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.041	0.032	20.899	0.012	0.012	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.857	-0.904	17.782	0.356	0.356	0.000	0.000	0.000	0.000
99	A	128	ASP	-1	-0.894	-0.983	21.386	0.166	0.166	0.000	0.000	0.000	0.000
100	A	129	ALA	0	0.066	0.049	16.308	0.003	0.003	0.000	0.000	0.000	0.000
101	A	130	THR	0	-0.010	-0.015	18.022	0.012	0.012	0.000	0.000	0.000	0.000
102	A	131	ALA	0	0.021	0.014	14.700	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.078	0.029	16.745	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	133	LEU	0	-0.014	-0.013	18.741	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	134	THR	0	-0.081	-0.055	18.303	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	135	HIS	0	0.060	0.037	17.304	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	136	MET	0	0.021	0.019	19.076	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	137	MET	0	-0.034	-0.006	22.697	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.079	-0.035	18.201	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	139	TRP	0	0.019	0.004	22.368	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	140	HIS	0	-0.044	-0.032	23.722	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	141	SER	0	0.025	0.011	25.001	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	142	ASN	0	0.025	0.037	21.361	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.043	0.004	25.783	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.025	-0.012	28.665	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.918	-0.971	26.702	0.003	0.003	0.000	0.000	0.000	0.000
117	A	146	ALA	0	0.027	0.020	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	147	THR	0	-0.067	-0.037	31.116	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	148	TYR	0	-0.043	-0.051	33.918	0.000	0.000	0.000	0.000	0.000	0.000
120	A	149	GLN	0	0.155	0.081	35.015	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.862	0.947	30.996	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	151	THR	0	0.069	0.030	37.176	0.000	0.000	0.000	0.000	0.000	0.000
123	A	152	ARG	1	0.968	0.984	39.821	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.062	-0.055	37.653	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	LEU	0	0.062	0.025	35.242	0.001	0.001	0.000	0.000	0.000	0.000
126	A	155	VAL	0	0.079	0.050	38.890	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	156	ARG	1	0.933	0.978	40.698	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	157	THR	0	-0.058	-0.028	37.235	0.001	0.001	0.000	0.000	0.000	0.000
129	A	158	GLY	0	-0.026	-0.008	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	MET	0	-0.040	-0.008	34.293	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	160	ASP	-1	-0.817	-0.936	39.091	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.011	-0.002	38.284	0.000	0.000	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.922	0.958	38.366	0.015	0.015	0.000	0.000	0.000	0.000
134	A	163	MET	0	-0.042	-0.005	34.467	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	164	CYS	0	0.055	0.027	33.546	0.000	0.000	0.000	0.000	0.000	0.000
136	A	165	SER	0	0.026	0.031	30.471	0.002	0.002	0.000	0.000	0.000	0.000
137	A	166	LEU	0	0.000	0.010	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	167	MET	0	-0.105	-0.029	28.883	0.000	0.000	0.000	0.000	0.000	0.000
139	A	168	GLN	0	0.058	0.027	22.601	0.008	0.008	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.095	0.055	25.370	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	SER	0	-0.044	-0.029	26.415	0.004	0.004	0.000	0.000	0.000	0.000
142	A	171	THR	0	-0.057	-0.031	29.511	0.002	0.002	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.030	-0.007	22.996	0.006	0.006	0.000	0.000	0.000	0.000
144	A	173	PRO	0	0.034	0.061	26.472	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	174	ARG	1	1.026	1.017	27.495	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.843	0.903	25.211	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	176	SER	0	0.041	-0.015	23.631	0.008	0.008	0.000	0.000	0.000	0.000
148	A	177	GLY	0	0.064	0.031	20.130	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	178	ALA	0	0.088	0.067	17.648	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	179	ALA	0	0.020	-0.001	14.560	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	180	GLY	0	-0.030	-0.032	16.405	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	ALA	0	-0.035	-0.042	19.756	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	182	ALA	0	-0.050	-0.022	16.512	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	183	ILE	0	0.015	0.008	18.218	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	184	LYS	1	0.843	0.948	20.575	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	185	GLY	0	0.083	0.049	23.212	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	186	VAL	0	0.009	0.001	25.522	0.005	0.005	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.077	0.026	27.610	0.003	0.003	0.000	0.000	0.000	0.000
159	A	188	THR	0	-0.041	-0.064	27.324	0.003	0.003	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.029	-0.021	25.638	0.004	0.004	0.000	0.000	0.000	0.000
161	A	190	VAL	0	0.040	0.023	28.690	0.003	0.003	0.000	0.000	0.000	0.000
162	A	191	MET	0	0.014	0.019	31.812	0.002	0.002	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.877	-0.937	28.804	0.015	0.015	0.000	0.000	0.000	0.000
164	A	193	LEU	0	0.012	0.007	29.774	0.002	0.002	0.000	0.000	0.000	0.000
165	A	194	ILE	0	0.050	0.036	33.490	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.892	0.950	35.533	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	196	MET	0	-0.051	-0.036	33.426	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.057	0.026	36.376	0.001	0.001	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.940	0.986	39.179	0.003	0.003	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.834	0.923	39.911	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	200	GLY	0	-0.006	-0.005	41.317	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	ILE	0	-0.023	0.020	42.407	0.000	0.000	0.000	0.000	0.000	0.000
173	A	202	ASN	0	-0.016	-0.021	44.885	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.848	-0.933	44.863	0.009	0.009	0.000	0.000	0.000	0.000
175	A	204	ARG	1	0.865	0.956	45.978	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	205	ASN	0	0.042	-0.006	44.932	0.000	0.000	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.004	0.027	37.531	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	TRP	0	-0.022	-0.010	36.502	0.002	0.002	0.000	0.000	0.000	0.000
179	A	208	ARG	1	0.953	0.965	40.986	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	209	GLY	0	0.062	0.034	42.188	0.001	0.001	0.000	0.000	0.000	0.000
181	A	210	GLU	-1	-0.801	-0.898	40.215	0.020	0.020	0.000	0.000	0.000	0.000
182	A	211	ASN	0	0.051	0.004	38.278	0.002	0.002	0.000	0.000	0.000	0.000
183	A	212	GLY	0	-0.029	0.008	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.931	0.949	35.830	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	214	ARG	1	0.940	0.980	33.967	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	215	THR	0	0.000	-0.028	33.060	0.003	0.003	0.000	0.000	0.000	0.000
187	A	216	ARG	1	0.859	0.964	34.126	0.002	0.002	0.000	0.000	0.000	0.000
188	A	217	ILE	0	-0.001	0.005	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.076	-0.039	29.407	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	219	TYR	0	0.045	0.004	29.362	0.000	0.000	0.000	0.000	0.000	0.000
191	A	220	GLU	-1	-0.868	-0.939	29.996	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	221	ARG	1	0.934	0.967	24.383	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	222	MET	0	-0.030	-0.015	25.461	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	223	CYS	0	0.041	0.029	26.795	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	224	ASN	0	0.032	0.010	24.073	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	225	ILE	0	-0.020	0.005	21.048	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	226	LEU	0	0.020	0.013	22.690	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	227	LYS	1	0.838	0.930	25.119	0.042	0.042	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.062	-0.042	21.364	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.810	0.893	20.811	0.013	0.013	0.000	0.000	0.000	0.000
201	A	230	PHE	0	0.008	0.009	22.257	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.023	0.034	22.034	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	232	THR	0	0.007	0.002	24.960	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	233	ALA	0	0.036	-0.005	27.591	0.001	0.001	0.000	0.000	0.000	0.000
205	A	234	ALA	0	0.086	0.035	28.772	0.003	0.003	0.000	0.000	0.000	0.000
206	A	235	GLN	0	0.052	0.030	29.049	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	LYS	1	0.849	0.933	22.487	0.086	0.086	0.000	0.000	0.000	0.000
208	A	237	ALA	0	-0.015	-0.005	28.690	0.004	0.004	0.000	0.000	0.000	0.000
209	A	238	MET	0	0.010	0.018	31.655	0.004	0.004	0.000	0.000	0.000	0.000
210	A	239	MET	0	-0.060	-0.033	28.829	0.005	0.005	0.000	0.000	0.000	0.000
211	A	240	ASP	-1	-0.829	-0.904	29.786	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	241	GLN	0	0.044	0.011	32.152	0.002	0.002	0.000	0.000	0.000	0.000
213	A	242	VAL	0	0.008	0.026	33.855	0.003	0.003	0.000	0.000	0.000	0.000
214	A	243	ARG	1	0.851	0.919	29.432	0.028	0.028	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-1.009	-0.993	33.668	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	245	SER	0	0.081	0.052	36.106	0.001	0.001	0.000	0.000	0.000	0.000
217	A	246	ARG	1	0.886	0.904	36.345	0.006	0.006	0.000	0.000	0.000	0.000
218	A	247	ASN	0	-0.052	-0.023	39.991	0.001	0.001	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.052	0.060	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.041	-0.036	41.066	0.002	0.002	0.000	0.000	0.000	0.000
221	A	250	ASN	0	0.020	0.001	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	251	ALA	0	0.054	0.037	42.965	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	252	GLU	-1	-0.784	-0.897	38.360	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.066	-0.052	38.372	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.898	-0.953	39.039	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.858	-0.904	37.482	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.020	-0.013	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	257	ILE	0	0.014	0.018	34.933	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	258	PHE	0	-0.036	-0.003	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	259	LEU	0	0.027	-0.004	31.781	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.019	0.006	32.470	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	261	ARG	1	0.966	0.973	33.224	0.017	0.017	0.000	0.000	0.000	0.000
233	A	262	SER	0	-0.024	-0.027	32.877	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	263	ALA	0	-0.018	-0.017	29.256	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.061	-0.037	30.132	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	265	ILE	0	0.027	0.018	31.941	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	266	LEU	0	0.022	-0.023	30.048	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.982	1.019	26.536	0.057	0.057	0.000	0.000	0.000	0.000
239	A	268	GLY	0	-0.053	-0.034	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	269	SER	0	-0.044	-0.014	19.370	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	270	ILE	0	-0.004	0.006	20.079	0.004	0.004	0.000	0.000	0.000	0.000
242	A	271	ALA	0	-0.065	-0.048	16.251	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	272	HIS	0	0.065	0.044	17.207	0.020	0.020	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.895	0.947	13.441	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	274	SER	0	0.015	0.016	17.067	0.000	0.000	0.000	0.000	0.000	0.000
246	A	275	CYS	0	-0.054	-0.024	18.063	0.009	0.009	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.026	0.015	20.302	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	277	PRO	0	0.017	0.010	22.955	0.010	0.010	0.000	0.000	0.000	0.000
249	A	278	ALA	0	0.013	0.000	24.245	0.004	0.004	0.000	0.000	0.000	0.000
250	A	279	CYS	0	0.003	-0.003	25.323	0.005	0.005	0.000	0.000	0.000	0.000
251	A	280	VAL	0	0.017	0.023	23.776	0.000	0.000	0.000	0.000	0.000	0.000
252	A	281	TYR	0	0.033	0.002	18.529	0.002	0.002	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.015	0.005	22.899	0.009	0.009	0.000	0.000	0.000	0.000
254	A	283	LEU	0	0.053	0.011	25.917	0.003	0.003	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.035	-0.007	22.572	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	285	VAL	0	0.005	-0.001	21.447	0.004	0.004	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.029	-0.012	23.774	0.001	0.001	0.000	0.000	0.000	0.000
258	A	287	SER	0	-0.087	-0.052	26.331	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	288	GLY	0	0.022	0.024	24.630	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	289	TYR	0	-0.060	-0.018	16.388	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	290	ASP	-1	-0.776	-0.881	16.609	0.241	0.241	0.000	0.000	0.000	0.000
262	A	291	PHE	0	-0.025	-0.043	15.695	0.004	0.004	0.000	0.000	0.000	0.000
263	A	292	GLU	-1	-1.028	-0.997	11.913	0.473	0.473	0.000	0.000	0.000	0.000
264	A	293	ARG	1	0.930	0.968	11.860	-0.201	-0.201	0.000	0.000	0.000	0.000
265	A	294	GLU	-1	-0.911	-0.947	12.410	0.112	0.112	0.000	0.000	0.000	0.000
266	A	295	GLY	0	-0.040	-0.024	10.575	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	296	TYR	0	0.005	-0.023	10.893	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	297	SER	0	0.018	0.004	10.165	0.004	0.004	0.000	0.000	0.000	0.000
269	A	298	LEU	0	0.041	0.006	11.489	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	299	VAL	0	0.004	-0.007	11.479	0.004	0.004	0.000	0.000	0.000	0.000
271	A	300	GLY	0	0.018	0.019	13.677	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	301	ILE	0	0.123	0.074	14.450	0.024	0.024	0.000	0.000	0.000	0.000
273	A	302	ASP	-1	-0.789	-0.918	14.055	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	303	PRO	0	-0.072	-0.039	15.820	0.015	0.015	0.000	0.000	0.000	0.000
275	A	304	PHE	0	0.026	0.007	19.007	0.007	0.007	0.000	0.000	0.000	0.000
276	A	305	ARG	1	0.932	0.981	15.582	0.029	0.029	0.000	0.000	0.000	0.000
277	A	306	LEU	0	-0.071	-0.022	19.897	0.007	0.007	0.000	0.000	0.000	0.000
278	A	307	LEU	0	-0.019	-0.028	22.392	0.005	0.005	0.000	0.000	0.000	0.000
279	A	308	GLN	0	0.016	0.028	24.855	0.002	0.002	0.000	0.000	0.000	0.000
280	A	309	ASN	0	-0.046	-0.002	24.193	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	310	SER	0	0.003	-0.002	26.325	0.006	0.006	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.002	0.010	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	312	VAL	0	0.025	-0.003	29.013	0.005	0.005	0.000	0.000	0.000	0.000
284	A	313	PHE	0	-0.018	0.000	32.176	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	314	SER	0	-0.073	-0.069	34.994	0.002	0.002	0.000	0.000	0.000	0.000
286	A	315	LEU	0	0.022	-0.005	37.013	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	316	ILE	0	-0.075	-0.041	39.900	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	317	ARG	1	0.747	0.864	40.066	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	318	PRO	0	0.055	0.029	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	319	ASN	0	0.027	0.002	48.366	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	320	GLU	-1	-0.731	-0.854	41.897	0.010	0.010	0.000	0.000	0.000	0.000
292	A	321	ASN	0	0.044	0.027	42.146	0.000	0.000	0.000	0.000	0.000	0.000
293	A	322	PRO	0	0.083	0.043	40.124	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	ALA	0	0.067	0.036	38.262	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	HIS	0	0.062	0.019	37.023	0.000	0.000	0.000	0.000	0.000	0.000
296	A	325	LYS	1	0.807	0.925	35.905	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	326	SER	0	-0.012	-0.021	33.975	0.001	0.001	0.000	0.000	0.000	0.000
298	A	327	GLN	0	-0.034	-0.013	32.418	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	LEU	0	-0.004	0.003	31.670	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	329	VAL	0	0.022	-0.002	29.280	0.001	0.001	0.000	0.000	0.000	0.000
301	A	330	TRP	0	0.026	0.018	26.825	0.003	0.003	0.000	0.000	0.000	0.000
302	A	331	MET	0	0.012	0.001	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	332	ALA	0	-0.041	0.003	26.441	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	333	CYS	0	-0.088	-0.040	24.316	0.004	0.004	0.000	0.000	0.000	0.000
305	A	334	HIS	1	0.836	0.920	21.139	0.020	0.020	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.039	-0.007	21.695	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	336	ALA	0	0.045	0.013	23.666	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	337	ALA	0	-0.028	-0.007	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.046	-0.037	27.225	0.002	0.002	0.000	0.000	0.000	0.000
310	A	339	GLU	-1	-0.891	-0.925	25.461	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.756	-0.865	28.377	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	341	LEU	0	-0.017	-0.037	30.576	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	342	ARG	1	0.923	0.972	32.736	0.044	0.044	0.000	0.000	0.000	0.000
314	A	343	VAL	0	0.080	0.047	26.746	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	SER	0	-0.037	-0.011	28.459	0.000	0.000	0.000	0.000	0.000	0.000
316	A	345	SER	0	-0.016	-0.035	29.492	0.003	0.003	0.000	0.000	0.000	0.000
317	A	346	PHE	0	-0.055	-0.008	28.734	0.002	0.002	0.000	0.000	0.000	0.000
318	A	347	ILE	0	0.004	0.004	24.922	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	ARG	1	0.815	0.901	28.148	0.014	0.014	0.000	0.000	0.000	0.000
320	A	349	GLY	0	0.049	0.016	30.098	0.002	0.002	0.000	0.000	0.000	0.000
321	A	350	THR	0	-0.053	-0.020	32.991	0.002	0.002	0.000	0.000	0.000	0.000
322	A	351	ARG	1	0.961	0.953	34.546	0.017	0.017	0.000	0.000	0.000	0.000
323	A	352	VAL	0	-0.025	-0.022	31.585	0.003	0.003	0.000	0.000	0.000	0.000
324	A	353	ILE	0	-0.013	-0.005	34.941	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	354	PRO	0	0.097	0.045	36.761	0.001	0.001	0.000	0.000	0.000	0.000
326	A	355	ARG	1	0.831	0.930	36.237	0.002	0.002	0.000	0.000	0.000	0.000
327	A	356	GLY	0	-0.028	-0.033	38.424	0.002	0.002	0.000	0.000	0.000	0.000
328	A	357	GLN	0	0.093	0.068	41.367	0.000	0.000	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.068	-0.017	36.412	0.001	0.001	0.000	0.000	0.000	0.000
330	A	359	SER	0	0.036	0.021	41.065	0.001	0.001	0.000	0.000	0.000	0.000
331	A	360	THR	0	-0.016	-0.024	38.069	0.002	0.002	0.000	0.000	0.000	0.000
332	A	361	ARG	1	0.924	0.959	40.547	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.020	0.003	37.050	0.000	0.000	0.000	0.000	0.000	0.000
334	A	363	VAL	0	0.064	0.042	32.998	0.000	0.000	0.000	0.000	0.000	0.000
335	A	364	GLN	0	-0.012	-0.016	33.423	0.002	0.002	0.000	0.000	0.000	0.000
336	A	365	ILE	0	0.004	0.012	37.287	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	366	ALA	0	0.003	0.011	40.970	0.002	0.002	0.000	0.000	0.000	0.000
338	A	367	SER	0	-0.020	-0.035	42.857	0.000	0.000	0.000	0.000	0.000	0.000
339	A	368	ASN	0	-0.010	-0.006	45.574	0.001	0.001	0.000	0.000	0.000	0.000
340	A	369	GLU	-1	-0.838	-0.904	44.595	0.014	0.014	0.000	0.000	0.000	0.000
341	A	370	ASN	0	0.018	0.001	47.288	0.001	0.001	0.000	0.000	0.000	0.000
342	A	371	VAL	0	-0.008	-0.037	44.476	0.000	0.000	0.000	0.000	0.000	0.000
343	A	372	GLU	-1	-0.861	-0.927	47.451	0.015	0.015	0.000	0.000	0.000	0.000
344	A	373	ALA	0	-0.028	-0.005	49.366	0.000	0.000	0.000	0.000	0.000	0.000
345	A	374	MET	0	-0.065	-0.022	44.010	0.000	0.000	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.762	-0.851	45.341	0.013	0.013	0.000	0.000	0.000	0.000
347	A	376	SER	0	-0.053	-0.056	40.120	0.001	0.001	0.000	0.000	0.000	0.000
348	A	377	SER	0	-0.040	-0.015	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	378	THR	0	0.007	0.005	35.116	0.003	0.003	0.000	0.000	0.000	0.000
350	A	379	LEU	0	-0.038	-0.006	32.812	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.844	-0.934	32.946	0.000	0.000	0.000	0.000	0.000	0.000
352	A	381	LEU	0	-0.016	-0.030	28.157	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	382	ARG	1	0.953	0.989	27.825	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	SER	0	-0.069	-0.035	26.262	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	384	ARG	1	0.811	0.901	28.314	0.041	0.041	0.000	0.000	0.000	0.000
356	A	385	TYR	0	-0.013	-0.004	25.768	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	386	TRP	0	-0.029	-0.019	16.308	0.006	0.006	0.000	0.000	0.000	0.000
358	A	387	ALA	0	0.071	0.031	20.839	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	388	ILE	0	0.029	0.011	14.904	0.003	0.003	0.000	0.000	0.000	0.000
360	A	389	ARG	1	0.776	0.906	16.568	0.082	0.082	0.000	0.000	0.000	0.000
361	A	390	THR	0	-0.013	0.010	15.700	-0.023	-0.023	0.000	0.000	0.000	0.000
362	A	391	ARG	1	0.930	0.954	11.859	0.255	0.255	0.000	0.000	0.000	0.000
363	A	392	SER	0	0.037	0.003	17.082	0.005	0.005	0.000	0.000	0.000	0.000
364	A	393	GLY	0	0.041	0.002	19.626	0.011	0.011	0.000	0.000	0.000	0.000
365	A	394	GLY	0	-0.012	0.011	22.837	0.009	0.009	0.000	0.000	0.000	0.000
366	A	395	ASN	0	-0.008	-0.013	24.040	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	396	THR	0	0.022	0.021	26.539	0.007	0.007	0.000	0.000	0.000	0.000
368	A	397	ASN	0	-0.035	-0.044	27.973	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	398	GLN	0	0.039	-0.001	30.544	0.001	0.001	0.000	0.000	0.000	0.000
370	A	399	GLN	0	-0.007	0.044	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	400	ARG	1	0.938	0.959	27.738	0.084	0.084	0.000	0.000	0.000	0.000
372	A	401	ALA	0	0.052	0.012	33.883	0.002	0.002	0.000	0.000	0.000	0.000
373	A	402	SER	0	-0.004	-0.010	36.763	0.000	0.000	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.013	0.008	39.881	0.002	0.002	0.000	0.000	0.000	0.000
375	A	404	GLY	0	-0.016	0.017	42.431	0.001	0.001	0.000	0.000	0.000	0.000
376	A	405	GLN	0	0.006	-0.001	45.517	0.000	0.000	0.000	0.000	0.000	0.000
377	A	406	ILE	0	0.017	-0.006	46.068	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	407	SER	0	0.012	-0.008	50.281	0.001	0.001	0.000	0.000	0.000	0.000
379	A	408	VAL	0	0.023	0.030	53.943	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	409	GLN	0	0.027	0.005	57.177	0.001	0.001	0.000	0.000	0.000	0.000
381	A	410	PRO	0	-0.055	-0.002	59.622	0.000	0.000	0.000	0.000	0.000	0.000
382	A	411	THR	0	0.046	0.015	62.759	0.000	0.000	0.000	0.000	0.000	0.000
383	A	412	PHE	0	0.028	0.003	64.465	0.001	0.001	0.000	0.000	0.000	0.000
384	A	413	SER	0	0.003	0.005	67.952	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	VAL	0	0.030	0.005	68.500	0.000	0.000	0.000	0.000	0.000	0.000
386	A	415	GLN	0	-0.018	-0.005	68.636	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	416	ARG	1	0.932	0.976	63.084	0.018	0.018	0.000	0.000	0.000	0.000
388	A	417	ASN	0	0.026	0.022	60.952	0.001	0.001	0.000	0.000	0.000	0.000
389	A	418	LEU	0	-0.006	-0.019	60.786	0.000	0.000	0.000	0.000	0.000	0.000
390	A	419	PRO	0	-0.017	-0.012	56.886	0.000	0.000	0.000	0.000	0.000	0.000
391	A	420	PHE	0	0.012	0.001	54.148	0.000	0.000	0.000	0.000	0.000	0.000
392	A	421	GLU	-1	-0.869	-0.914	48.995	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	422	ARG	1	0.946	0.966	50.801	0.022	0.022	0.000	0.000	0.000	0.000
394	A	423	ALA	0	0.011	-0.004	48.575	0.000	0.000	0.000	0.000	0.000	0.000
395	A	424	THR	0	0.009	0.001	45.482	0.000	0.000	0.000	0.000	0.000	0.000
396	A	425	ILE	0	0.039	0.020	46.824	0.000	0.000	0.000	0.000	0.000	0.000
397	A	426	MET	0	-0.007	-0.007	49.306	0.001	0.001	0.000	0.000	0.000	0.000
398	A	427	ALA	0	-0.042	-0.018	44.790	0.001	0.001	0.000	0.000	0.000	0.000
399	A	428	ALA	0	-0.002	0.004	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	429	PHE	0	0.014	0.015	46.226	0.000	0.000	0.000	0.000	0.000	0.000
401	A	430	LYS	1	0.945	0.986	44.491	0.027	0.027	0.000	0.000	0.000	0.000
402	A	431	GLY	0	-0.012	-0.010	43.589	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	432	ASN	0	-0.038	-0.016	43.886	0.000	0.000	0.000	0.000	0.000	0.000
404	A	433	THR	0	-0.065	-0.024	43.305	0.001	0.001	0.000	0.000	0.000	0.000
405	A	434	GLU	-1	-0.834	-0.918	46.441	-0.015	-0.015	0.000	0.000	0.000	0.000
406	A	435	GLY	0	-0.052	-0.011	44.421	0.001	0.001	0.000	0.000	0.000	0.000
407	A	436	ARG	1	1.004	0.979	40.363	0.016	0.016	0.000	0.000	0.000	0.000
408	A	437	THR	0	-0.014	-0.011	38.191	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	438	SER	0	0.037	0.029	40.227	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	439	ASP	-1	-0.795	-0.907	40.462	-0.031	-0.031	0.000	0.000	0.000	0.000
411	A	440	MET	0	0.034	0.011	35.554	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	441	ARG	1	0.812	0.883	37.351	0.020	0.020	0.000	0.000	0.000	0.000
413	A	442	THR	0	-0.011	-0.009	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	443	GLU	-1	-0.836	-0.897	35.582	-0.047	-0.047	0.000	0.000	0.000	0.000
415	A	444	ILE	0	-0.041	-0.023	33.821	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	445	ILE	0	0.016	-0.003	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	446	ARG	1	0.881	0.936	36.039	0.046	0.046	0.000	0.000	0.000	0.000
418	A	447	MET	0	-0.066	-0.031	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	448	MET	0	-0.102	-0.046	35.126	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	449	GLU	-1	-0.952	-0.965	36.616	-0.034	-0.034	0.000	0.000	0.000	0.000
421	A	450	SER	0	-0.054	-0.027	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	451	ALA	0	-0.054	-0.016	34.478	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	452	ARG	1	0.870	0.925	35.520	0.044	0.044	0.000	0.000	0.000	0.000
424	A	453	PRO	0	-0.062	-0.027	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.879	-0.941	34.480	-0.044	-0.044	0.000	0.000	0.000	0.000
426	A	455	ASP	-1	-0.831	-0.894	32.008	-0.058	-0.058	0.000	0.000	0.000	0.000
427	A	456	VAL	0	-0.005	0.005	29.660	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	457	SER	0	-0.038	-0.031	25.714	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	458	PHE	0	-0.036	-0.034	20.468	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	459	GLN	0	0.053	0.037	23.593	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	460	GLY	0	0.006	-0.001	23.972	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	461	ARG	1	0.881	0.939	18.470	0.167	0.167	0.000	0.000	0.000	0.000
433	A	462	GLY	0	0.052	0.035	22.161	0.010	0.010	0.000	0.000	0.000	0.000
434	A	463	VAL	0	-0.094	-0.036	22.124	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	464	PHE	0	0.028	0.012	18.709	-0.012	-0.012	0.000	0.000	0.000	0.000
436	A	465	GLU	-1	-0.733	-0.849	23.080	-0.039	-0.039	0.000	0.000	0.000	0.000
437	A	466	LEU	0	-0.042	-0.036	22.478	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	467	SER	0	0.000	0.013	22.483	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	468	ASP	-1	-0.749	-0.850	20.109	-0.128	-0.128	0.000	0.000	0.000	0.000
440	A	469	GLU	-1	-0.845	-0.934	17.480	-0.070	-0.070	0.000	0.000	0.000	0.000
441	A	470	LYS	1	0.864	0.939	14.482	0.115	0.115	0.000	0.000	0.000	0.000
442	A	471	ALA	0	0.010	-0.007	16.381	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	472	THR	0	-0.107	-0.065	17.957	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	473	ASN	0	-0.032	-0.029	20.921	0.002	0.002	0.000	0.000	0.000	0.000
445	A	474	PRO	0	0.004	0.009	21.177	0.004	0.004	0.000	0.000	0.000	0.000
446	A	475	ILE	0	-0.021	-0.010	23.449	0.007	0.007	0.000	0.000	0.000	0.000
447	A	476	VAL	0	0.003	-0.008	26.349	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	477	PRO	0	-0.034	-0.004	28.033	0.004	0.004	0.000	0.000	0.000	0.000
449	A	478	SER	0	0.035	0.004	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	479	PHE	0	-0.085	-0.071	30.483	0.002	0.002	0.000	0.000	0.000	0.000
451	A	480	ASP	-1	-0.858	-0.883	36.038	-0.040	-0.040	0.000	0.000	0.000	0.000
452	A	481	MET	0	-0.036	-0.029	36.102	0.002	0.002	0.000	0.000	0.000	0.000
453	A	482	SER	0	-0.017	-0.017	38.849	0.003	0.003	0.000	0.000	0.000	0.000
454	A	483	ASN	0	-0.074	-0.056	36.442	0.002	0.002	0.000	0.000	0.000	0.000
455	A	484	GLU	-1	-0.832	-0.903	38.657	-0.032	-0.032	0.000	0.000	0.000	0.000
456	A	485	GLY	0	0.058	0.057	39.054	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	486	SER	0	-0.043	-0.049	34.422	0.000	0.000	0.000	0.000	0.000	0.000
458	A	487	TYR	0	-0.001	0.008	33.991	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	488	PHE	0	0.020	0.017	33.031	0.003	0.003	0.000	0.000	0.000	0.000
460	A	489	PHE	0	-0.069	-0.040	32.531	0.003	0.003	0.000	0.000	0.000	0.000
461	A	490	GLY	0	0.001	0.008	37.180	0.000	0.000	0.000	0.000	0.000	0.000
462	A	491	ASP	-1	-0.964	-0.987	39.656	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	492	ASN	0	-0.033	-0.032	43.301	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	493	ALA	0	0.014	0.012	44.817	0.000	0.000	0.000	0.000	0.000	0.000
465	A	494	GLU	-1	-0.869	-0.922	42.942	-0.020	-0.020	0.000	0.000	0.000	0.000
466	A	495	GLU	-1	-0.951	-0.981	44.480	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	496	TYR	0	-0.094	-0.035	42.063	-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:22:ALA)