FMO DATABASE

FMODB ID: J3ZL9

Calculation Name: 4QL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QL6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	491
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9376660.725455
FMO2-HF: Nuclear repulsion	9181065.770798
FMO2-HF: Total energy	-195594.954657
FMO2-MP2: Total energy	-196175.982874

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.
-2.974	-0.241	2.666	-2.663	-2.735	-0.015

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 : -0.017 / q_NPA : -0.014

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	PRO	0	-0.042	0.004	3.895	0.252	1.846	-0.011	-0.828	-0.755	0.003
4	A	25	LEU	0	0.011	0.007	6.378	0.237	0.237	0.000	0.000	0.000	0.000
5	A	26	ARG	0	0.063	0.062	9.398	0.315	0.315	0.000	0.000	0.000	0.000
6	A	27	ARG	1	0.801	0.847	12.763	0.488	0.488	0.000	0.000	0.000	0.000
7	A	28	GLN	0	0.024	0.000	16.095	0.004	0.004	0.000	0.000	0.000	0.000
8	A	29	ASP	-1	-0.799	-0.884	10.855	-1.051	-1.051	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.010	0.021	13.572	0.062	0.062	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.787	0.885	15.292	0.344	0.344	0.000	0.000	0.000	0.000
11	A	32	LYS	1	0.866	0.923	15.233	0.357	0.357	0.000	0.000	0.000	0.000
12	A	33	THR	0	-0.015	-0.016	12.631	0.030	0.030	0.000	0.000	0.000	0.000
13	A	34	VAL	0	0.005	-0.001	14.891	0.064	0.064	0.000	0.000	0.000	0.000
14	A	35	ASP	-1	-0.838	-0.931	18.323	-0.226	-0.226	0.000	0.000	0.000	0.000
15	A	36	LYS	1	0.894	0.957	13.703	0.165	0.165	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.039	-0.006	17.403	0.033	0.033	0.000	0.000	0.000	0.000
17	A	38	VAL	0	-0.013	-0.019	19.391	0.026	0.026	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.944	-0.950	21.857	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	40	HIS	0	-0.060	-0.043	22.309	0.020	0.020	0.000	0.000	0.000	0.000
20	A	41	HIS	0	0.001	-0.006	24.830	0.010	0.010	0.000	0.000	0.000	0.000
21	A	42	ILE	0	-0.042	-0.011	26.362	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	43	ASP	-1	-0.753	-0.855	29.671	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.097	-0.065	27.731	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	45	GLN	0	0.024	0.027	26.809	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	46	GLN	0	-0.076	-0.046	26.166	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	47	ILE	0	0.027	0.030	22.956	0.011	0.011	0.000	0.000	0.000	0.000
27	A	48	SER	0	0.044	0.015	26.510	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	PRO	0	0.044	0.011	28.793	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	50	TYR	0	0.022	0.033	30.499	0.001	0.001	0.000	0.000	0.000	0.000
30	A	51	ILE	0	0.040	0.022	25.650	0.003	0.003	0.000	0.000	0.000	0.000
31	A	52	LEU	0	0.027	0.024	24.001	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	53	SER	0	0.021	0.002	26.409	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.815	0.913	28.274	0.059	0.059	0.000	0.000	0.000	0.000
34	A	55	SER	0	-0.028	-0.018	22.707	0.000	0.000	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.015	-0.009	23.957	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	GLU	-1	-0.837	-0.912	25.666	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.773	-0.887	23.349	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	59	TYR	0	0.003	0.012	17.846	0.015	0.015	0.000	0.000	0.000	0.000
39	A	60	VAL	0	-0.014	-0.005	23.079	0.005	0.005	0.000	0.000	0.000	0.000
40	A	61	ARG	1	0.671	0.806	26.057	0.046	0.046	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.028	-0.013	21.121	0.015	0.015	0.000	0.000	0.000	0.000
42	A	63	PHE	0	0.006	0.012	22.463	0.010	0.010	0.000	0.000	0.000	0.000
43	A	64	ASP	-1	-0.727	-0.861	23.569	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.060	0.042	26.550	0.001	0.001	0.000	0.000	0.000	0.000
45	A	66	HIS	0	0.013	-0.013	28.302	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.775	0.903	30.750	0.019	0.019	0.000	0.000	0.000	0.000
47	A	68	ALA	0	0.008	-0.011	31.362	0.000	0.000	0.000	0.000	0.000	0.000
48	A	69	TYR	0	-0.052	-0.030	26.475	0.004	0.004	0.000	0.000	0.000	0.000
49	A	70	LEU	0	0.002	0.013	28.255	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.024	-0.030	32.322	0.005	0.005	0.000	0.000	0.000	0.000
51	A	72	GLN	0	-0.046	-0.042	34.568	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	73	ASP	-1	-0.871	-0.925	35.899	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.789	-0.837	31.868	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	75	VAL	0	0.021	0.010	30.769	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	76	PHE	0	0.024	0.008	31.881	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	77	SER	0	-0.056	-0.056	33.890	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	78	HIS	1	0.845	0.903	28.481	0.097	0.097	0.000	0.000	0.000	0.000
58	A	79	ALA	0	0.020	-0.002	28.362	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	80	PHE	0	-0.035	-0.015	30.336	0.008	0.008	0.000	0.000	0.000	0.000
60	A	81	SER	0	0.008	0.032	33.711	0.002	0.002	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.888	-0.934	33.890	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	83	GLU	-1	-0.940	-0.986	34.053	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.001	0.018	29.771	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.033	-0.053	29.388	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	86	HIS	0	0.005	0.016	31.119	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	87	PRO	0	-0.028	-0.015	30.167	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	88	LEU	0	-0.007	0.016	25.741	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.004	-0.016	26.898	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	90	LYS	1	0.879	0.937	28.103	0.145	0.145	0.000	0.000	0.000	0.000
70	A	91	GLN	0	0.097	0.044	25.301	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	92	TYR	0	0.048	0.017	20.532	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	93	GLN	0	-0.024	-0.010	23.325	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.947	-0.977	25.217	-0.195	-0.195	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.827	-0.882	19.576	-0.385	-0.385	0.000	0.000	0.000	0.000
75	A	96	ASN	0	-0.017	0.015	20.505	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	97	PHE	0	0.076	0.021	18.722	0.012	0.012	0.000	0.000	0.000	0.000
77	A	98	SER	0	-0.018	-0.028	21.916	0.000	0.000	0.000	0.000	0.000	0.000
78	A	99	SER	0	0.007	-0.001	24.484	0.000	0.000	0.000	0.000	0.000	0.000
79	A	100	PHE	0	0.054	0.028	20.749	0.006	0.006	0.000	0.000	0.000	0.000
80	A	101	LYS	1	0.850	0.915	18.836	0.239	0.239	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.917	-0.923	21.887	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	103	LEU	0	0.034	0.014	24.230	0.012	0.012	0.000	0.000	0.000	0.000
83	A	104	ASP	-1	-0.776	-0.873	19.360	-0.187	-0.187	0.000	0.000	0.000	0.000
84	A	105	THR	0	-0.027	-0.030	22.312	0.006	0.006	0.000	0.000	0.000	0.000
85	A	106	CYS	0	-0.018	-0.002	24.192	0.015	0.015	0.000	0.000	0.000	0.000
86	A	107	ILE	0	-0.028	0.004	22.676	0.013	0.013	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.027	-0.004	18.941	0.014	0.014	0.000	0.000	0.000	0.000
88	A	109	GLN	0	-0.025	-0.005	23.751	0.016	0.016	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.046	-0.024	26.803	0.012	0.012	0.000	0.000	0.000	0.000
90	A	111	ILE	0	0.013	0.009	22.140	0.010	0.010	0.000	0.000	0.000	0.000
91	A	112	SER	0	-0.063	-0.038	25.871	0.010	0.010	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.784	0.861	27.679	0.054	0.054	0.000	0.000	0.000	0.000
93	A	114	ALA	0	0.017	0.016	28.985	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.775	0.873	24.074	0.021	0.021	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.851	-0.925	29.734	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	117	TRP	0	-0.029	-0.020	32.919	0.005	0.005	0.000	0.000	0.000	0.000
97	A	118	ARG	1	0.855	0.906	26.877	0.006	0.006	0.000	0.000	0.000	0.000
98	A	119	SER	0	0.008	0.004	32.314	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	SER	0	-0.043	-0.022	33.860	0.002	0.002	0.000	0.000	0.000	0.000
100	A	121	TRP	0	-0.020	-0.015	34.083	0.002	0.002	0.000	0.000	0.000	0.000
101	A	122	LEU	0	-0.002	0.012	32.798	0.003	0.003	0.000	0.000	0.000	0.000
102	A	123	THR	0	-0.068	-0.037	36.395	0.003	0.003	0.000	0.000	0.000	0.000
103	A	124	ASP	-1	-0.817	-0.896	39.630	0.014	0.014	0.000	0.000	0.000	0.000
104	A	125	SER	0	0.011	-0.019	37.514	0.001	0.001	0.000	0.000	0.000	0.000
105	A	126	ILE	0	-0.033	-0.015	39.507	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.846	0.917	41.829	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	128	VAL	0	-0.027	-0.010	36.643	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ILE	0	-0.045	-0.018	38.706	0.002	0.002	0.000	0.000	0.000	0.000
109	A	130	GLN	0	-0.043	0.000	40.867	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	ASP	-1	-0.855	-0.930	42.274	0.029	0.029	0.000	0.000	0.000	0.000
111	A	132	ALA	0	-0.085	-0.029	43.589	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	140	LYS	1	0.868	0.916	29.963	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	141	PRO	0	0.045	0.046	35.079	0.000	0.000	0.000	0.000	0.000	0.000
114	A	142	SER	0	0.038	0.001	36.493	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	143	ALA	0	-0.014	0.005	36.981	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	144	TRP	0	0.040	0.014	29.701	0.004	0.004	0.000	0.000	0.000	0.000
117	A	145	ALA	0	-0.021	0.011	36.044	0.002	0.002	0.000	0.000	0.000	0.000
118	A	146	SER	0	-0.005	-0.020	38.299	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	147	SER	0	0.006	0.006	40.336	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	148	ILE	0	0.076	0.025	36.614	0.001	0.001	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.890	-0.953	38.334	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.773	-0.859	40.136	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	151	VAL	0	-0.044	-0.012	33.890	0.003	0.003	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.881	0.942	36.120	0.022	0.022	0.000	0.000	0.000	0.000
125	A	153	GLN	0	-0.087	-0.046	37.680	0.002	0.002	0.000	0.000	0.000	0.000
126	A	154	ARG	1	0.814	0.890	35.699	0.019	0.019	0.000	0.000	0.000	0.000
127	A	155	GLN	0	-0.016	-0.011	30.332	0.007	0.007	0.000	0.000	0.000	0.000
128	A	156	TYR	0	-0.050	-0.037	34.210	0.004	0.004	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.805	-0.910	37.000	0.008	0.008	0.000	0.000	0.000	0.000
130	A	158	LEU	0	-0.026	0.015	29.417	0.005	0.005	0.000	0.000	0.000	0.000
131	A	159	LEU	0	-0.007	-0.014	32.226	0.006	0.006	0.000	0.000	0.000	0.000
132	A	160	LEU	0	0.041	0.030	34.703	0.005	0.005	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.049	-0.024	34.455	0.003	0.003	0.000	0.000	0.000	0.000
134	A	162	TYR	0	-0.048	-0.039	27.130	0.002	0.002	0.000	0.000	0.000	0.000
135	A	163	ALA	0	-0.022	-0.004	33.700	0.006	0.006	0.000	0.000	0.000	0.000
136	A	164	SER	0	0.013	-0.024	36.854	0.003	0.003	0.000	0.000	0.000	0.000
137	A	165	ILE	0	-0.059	-0.014	34.063	0.000	0.000	0.000	0.000	0.000	0.000
138	A	166	TYR	0	-0.070	-0.037	32.185	0.006	0.006	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.016	0.008	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	185	LEU	0	0.036	0.012	30.192	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	186	CYS	0	0.030	0.005	29.407	0.005	0.005	0.000	0.000	0.000	0.000
142	A	187	ILE	0	0.018	0.003	29.165	0.000	0.000	0.000	0.000	0.000	0.000
143	A	188	ARG	1	0.928	0.963	23.979	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	189	GLN	0	-0.006	-0.003	24.631	0.007	0.007	0.000	0.000	0.000	0.000
145	A	190	ILE	0	0.005	0.007	24.630	0.003	0.003	0.000	0.000	0.000	0.000
146	A	191	GLU	-1	-0.857	-0.913	22.775	0.014	0.014	0.000	0.000	0.000	0.000
147	A	192	ASN	0	-0.023	-0.010	17.989	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	193	HIS	0	-0.020	0.006	18.986	0.015	0.015	0.000	0.000	0.000	0.000
149	A	194	GLU	-1	-0.727	-0.837	20.291	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	195	ASN	0	0.014	-0.006	17.964	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	196	PRO	0	0.077	0.032	14.344	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	197	TYR	0	-0.009	0.009	15.477	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.027	0.004	18.226	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	199	GLY	0	0.046	0.025	15.164	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	200	ILE	0	-0.083	-0.033	15.587	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.017	-0.005	11.828	0.068	0.068	0.000	0.000	0.000	0.000
157	A	202	ASP	-1	-0.882	-0.942	13.340	0.277	0.277	0.000	0.000	0.000	0.000
158	A	203	HIS	0	-0.029	-0.016	13.474	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	204	GLY	0	-0.039	-0.018	16.338	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	205	TYR	0	-0.031	-0.025	14.950	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	206	ARG	1	0.807	0.894	15.295	0.190	0.190	0.000	0.000	0.000	0.000
162	A	207	MET	0	-0.016	0.032	10.832	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	208	SER	0	-0.030	-0.038	9.867	-0.052	-0.052	0.000	0.000	0.000	0.000
164	A	209	PRO	0	0.011	-0.019	12.130	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	210	GLU	-1	-0.906	-0.956	9.852	-1.146	-1.146	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.816	-0.878	7.155	-0.460	-0.460	0.000	0.000	0.000	0.000
167	A	212	GLU	-1	-0.823	-0.902	9.165	-0.175	-0.175	0.000	0.000	0.000	0.000
168	A	213	ALA	0	-0.024	-0.012	12.097	0.044	0.044	0.000	0.000	0.000	0.000
169	A	214	ASN	0	0.020	0.017	6.201	-0.199	-0.199	0.000	0.000	0.000	0.000
170	A	215	SER	0	0.010	-0.012	9.551	0.122	0.122	0.000	0.000	0.000	0.000
171	A	216	PHE	0	-0.061	-0.027	11.269	0.080	0.080	0.000	0.000	0.000	0.000
172	A	217	HIS	0	-0.031	-0.045	11.793	0.151	0.151	0.000	0.000	0.000	0.000
173	A	218	VAL	0	0.030	0.018	9.230	0.048	0.048	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.812	0.897	12.443	0.250	0.250	0.000	0.000	0.000	0.000
175	A	220	ILE	0	-0.028	0.004	15.903	0.034	0.034	0.000	0.000	0.000	0.000
176	A	221	ILE	0	0.013	0.014	12.568	0.037	0.037	0.000	0.000	0.000	0.000
177	A	222	LYS	1	0.778	0.863	13.923	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	223	SER	0	0.000	0.007	17.370	0.018	0.018	0.000	0.000	0.000	0.000
179	A	224	ILE	0	0.000	-0.028	19.531	0.014	0.014	0.000	0.000	0.000	0.000
180	A	225	ALA	0	-0.023	0.006	18.629	0.013	0.013	0.000	0.000	0.000	0.000
181	A	226	HIS	0	0.025	-0.002	20.189	0.021	0.021	0.000	0.000	0.000	0.000
182	A	227	SER	0	-0.077	-0.046	23.407	0.004	0.004	0.000	0.000	0.000	0.000
183	A	228	LEU	0	-0.013	0.012	22.500	0.001	0.001	0.000	0.000	0.000	0.000
184	A	229	ASP	-1	-0.762	-0.843	25.577	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	230	ALA	0	0.020	0.015	25.540	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	HIS	0	-0.029	-0.025	24.755	0.019	0.019	0.000	0.000	0.000	0.000
187	A	232	THR	0	-0.069	-0.044	21.308	0.013	0.013	0.000	0.000	0.000	0.000
188	A	233	ALA	0	0.020	0.003	19.036	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	234	TYR	0	-0.010	-0.023	9.508	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	235	PHE	0	-0.061	-0.017	12.832	0.011	0.011	0.000	0.000	0.000	0.000
191	A	236	SER	0	0.016	-0.023	8.318	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	237	GLN	0	0.019	0.002	2.406	-2.901	-1.762	2.677	-1.835	-1.980	-0.018
193	A	238	GLU	-1	-0.821	-0.886	5.024	0.282	0.282	0.000	0.000	0.000	0.000
194	A	239	GLU	-1	-0.861	-0.887	7.158	0.160	0.160	0.000	0.000	0.000	0.000
195	A	240	ALA	0	0.014	-0.018	10.814	-0.069	-0.069	0.000	0.000	0.000	0.000
196	A	241	LEU	0	-0.029	0.001	6.149	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	342	ARG	1	0.902	0.933	35.638	-0.108	-0.108	0.000	0.000	0.000	0.000
198	A	343	VAL	0	-0.043	-0.041	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	344	ASP	-1	-0.849	-0.883	40.402	0.086	0.086	0.000	0.000	0.000	0.000
200	A	345	VAL	0	-0.011	-0.025	43.031	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	346	SER	0	-0.029	-0.008	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	347	TYR	0	0.037	0.003	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	348	GLU	-1	-0.810	-0.884	53.494	0.041	0.041	0.000	0.000	0.000	0.000
204	A	349	PRO	0	0.002	0.012	56.748	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	350	TYR	0	-0.013	-0.031	60.382	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	351	GLY	0	0.042	0.026	62.390	0.000	0.000	0.000	0.000	0.000	0.000
207	A	352	ASN	0	-0.017	-0.018	65.768	0.001	0.001	0.000	0.000	0.000	0.000
208	A	353	GLY	0	0.026	0.011	62.213	0.000	0.000	0.000	0.000	0.000	0.000
209	A	354	ILE	0	-0.067	-0.014	55.512	0.000	0.000	0.000	0.000	0.000	0.000
210	A	355	ILE	0	-0.001	0.012	54.445	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	356	GLY	0	0.012	-0.009	52.342	0.001	0.001	0.000	0.000	0.000	0.000
212	A	357	LYS	1	0.819	0.894	49.119	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	358	ILE	0	0.009	0.004	44.040	0.003	0.003	0.000	0.000	0.000	0.000
214	A	359	THR	0	-0.005	-0.008	40.671	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	360	LEU	0	-0.021	-0.012	38.126	0.005	0.005	0.000	0.000	0.000	0.000
216	A	361	HIS	0	0.002	-0.019	35.485	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	362	SER	0	0.003	0.004	32.346	0.005	0.005	0.000	0.000	0.000	0.000
218	A	363	PHE	0	-0.017	-0.004	33.364	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	364	TYR	0	0.001	-0.026	31.751	0.006	0.006	0.000	0.000	0.000	0.000
220	A	365	GLU	-1	-0.781	-0.861	31.444	0.083	0.083	0.000	0.000	0.000	0.000
221	A	366	GLY	0	0.011	-0.002	31.165	0.011	0.011	0.000	0.000	0.000	0.000
222	A	367	GLU	-1	-0.897	-0.926	29.052	0.158	0.158	0.000	0.000	0.000	0.000
223	A	368	ASN	0	-0.037	-0.032	29.649	0.002	0.002	0.000	0.000	0.000	0.000
224	A	369	GLN	0	0.001	0.002	33.522	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	370	VAL	0	-0.061	-0.015	35.424	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	371	SER	0	0.019	-0.005	35.291	0.004	0.004	0.000	0.000	0.000	0.000
227	A	372	SER	0	0.049	0.012	36.296	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	373	GLU	-1	-0.750	-0.864	38.184	0.060	0.060	0.000	0.000	0.000	0.000
229	A	374	GLN	0	-0.048	-0.008	38.515	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	375	ASP	-1	-0.761	-0.846	39.018	0.096	0.096	0.000	0.000	0.000	0.000
231	A	376	LEU	0	0.035	0.013	41.491	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	377	ARG	1	0.801	0.893	42.847	-0.065	-0.065	0.000	0.000	0.000	0.000
233	A	378	LYS	1	0.854	0.941	44.703	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	379	ALA	0	0.039	0.022	45.582	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	380	ILE	0	-0.002	-0.005	47.469	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	381	ARG	1	0.949	0.973	49.748	-0.055	-0.055	0.000	0.000	0.000	0.000
237	A	382	GLU	-1	-0.847	-0.937	48.383	0.067	0.067	0.000	0.000	0.000	0.000
238	A	383	LEU	0	-0.041	-0.015	50.265	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	384	GLN	0	0.000	-0.017	53.340	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	385	GLU	-1	-0.944	-0.948	55.022	0.050	0.050	0.000	0.000	0.000	0.000
241	A	386	LYS	1	0.776	0.897	54.865	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	387	ASN	0	-0.010	-0.023	58.511	0.000	0.000	0.000	0.000	0.000	0.000
243	A	388	LEU	0	-0.012	-0.006	53.144	0.000	0.000	0.000	0.000	0.000	0.000
244	A	389	LEU	0	0.000	0.013	57.737	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	390	GLY	0	0.037	0.005	56.439	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	391	LEU	0	-0.050	-0.005	49.424	0.002	0.002	0.000	0.000	0.000	0.000
247	A	392	VAL	0	0.029	0.014	48.370	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	393	LEU	0	-0.017	-0.005	43.094	0.003	0.003	0.000	0.000	0.000	0.000
249	A	394	ASP	-1	-0.784	-0.855	43.376	0.059	0.059	0.000	0.000	0.000	0.000
250	A	395	ILE	0	0.008	-0.002	39.640	0.005	0.005	0.000	0.000	0.000	0.000
251	A	396	ARG	1	0.776	0.842	39.479	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	397	GLU	-1	-0.729	-0.802	36.222	0.067	0.067	0.000	0.000	0.000	0.000
253	A	398	ASN	0	-0.061	-0.014	35.090	0.008	0.008	0.000	0.000	0.000	0.000
254	A	399	THR	0	0.065	0.021	30.222	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	400	GLY	0	0.018	0.014	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	401	GLY	0	0.003	-0.016	29.990	0.006	0.006	0.000	0.000	0.000	0.000
257	A	402	PHE	0	-0.008	-0.008	27.707	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	403	LEU	0	0.049	0.029	31.342	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	404	SER	0	-0.018	-0.051	33.000	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	405	GLN	0	-0.003	0.002	34.342	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	406	ALA	0	0.051	0.037	35.762	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	407	ILE	0	-0.015	-0.005	36.470	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	408	LYS	1	0.834	0.909	36.370	-0.084	-0.084	0.000	0.000	0.000	0.000
264	A	409	VAL	0	0.012	0.006	39.460	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	410	SER	0	0.016	-0.003	41.616	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	411	GLY	0	0.048	0.011	43.342	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	412	LEU	0	-0.078	-0.027	44.130	0.000	0.000	0.000	0.000	0.000	0.000
268	A	413	PHE	0	0.006	-0.006	45.375	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	414	LEU	0	-0.026	-0.003	46.026	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	415	THR	0	-0.021	-0.006	49.530	0.001	0.001	0.000	0.000	0.000	0.000
271	A	416	ASN	0	0.005	-0.023	49.398	0.002	0.002	0.000	0.000	0.000	0.000
272	A	417	GLY	0	0.033	0.030	48.002	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	418	VAL	0	0.012	0.019	43.170	0.003	0.003	0.000	0.000	0.000	0.000
274	A	419	VAL	0	0.027	0.023	41.062	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	420	VAL	0	0.011	0.008	37.602	0.001	0.001	0.000	0.000	0.000	0.000
276	A	421	VAL	0	-0.005	0.002	39.535	0.001	0.001	0.000	0.000	0.000	0.000
277	A	422	SER	0	-0.032	-0.020	34.097	0.004	0.004	0.000	0.000	0.000	0.000
278	A	423	ARG	1	0.877	0.948	35.929	0.004	0.004	0.000	0.000	0.000	0.000
279	A	424	TYR	0	0.012	-0.003	29.609	0.006	0.006	0.000	0.000	0.000	0.000
280	A	425	ALA	0	0.061	0.028	29.835	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	426	ASP	-1	-0.939	-0.956	31.911	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	427	GLY	0	-0.006	0.000	34.164	0.005	0.005	0.000	0.000	0.000	0.000
283	A	428	SER	0	-0.020	-0.034	36.738	0.001	0.001	0.000	0.000	0.000	0.000
284	A	429	VAL	0	-0.015	-0.004	35.116	0.001	0.001	0.000	0.000	0.000	0.000
285	A	430	LYS	1	0.809	0.910	38.142	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	431	ARG	1	0.867	0.929	33.055	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	432	TYR	0	-0.019	-0.040	40.005	0.000	0.000	0.000	0.000	0.000	0.000
288	A	433	ARG	1	0.776	0.898	42.182	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	434	THR	0	-0.003	-0.002	44.695	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	435	ILE	0	-0.046	-0.015	46.830	0.004	0.004	0.000	0.000	0.000	0.000
291	A	436	SER	0	0.009	0.000	49.257	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	437	PRO	0	0.044	0.007	52.623	0.001	0.001	0.000	0.000	0.000	0.000
293	A	438	GLN	0	-0.030	-0.001	54.748	0.000	0.000	0.000	0.000	0.000	0.000
294	A	439	LYS	1	0.828	0.906	51.730	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	440	PHE	0	-0.042	-0.028	49.062	0.001	0.001	0.000	0.000	0.000	0.000
296	A	441	TYR	0	-0.046	-0.047	50.942	0.002	0.002	0.000	0.000	0.000	0.000
297	A	442	ASP	-1	-0.856	-0.926	52.646	0.030	0.030	0.000	0.000	0.000	0.000
298	A	443	GLY	0	0.030	0.027	55.533	0.000	0.000	0.000	0.000	0.000	0.000
299	A	444	PRO	0	-0.007	0.009	55.550	0.000	0.000	0.000	0.000	0.000	0.000
300	A	445	LEU	0	-0.001	0.001	48.652	0.002	0.002	0.000	0.000	0.000	0.000
301	A	446	ALA	0	0.010	0.015	51.023	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	447	VAL	0	-0.007	-0.015	44.687	0.003	0.003	0.000	0.000	0.000	0.000
303	A	448	LEU	0	-0.023	0.004	45.582	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	449	VAL	0	-0.001	-0.011	42.430	0.004	0.004	0.000	0.000	0.000	0.000
305	A	450	SER	0	-0.026	-0.053	39.991	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	451	LYS	1	0.809	0.892	39.285	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	452	SER	0	-0.006	-0.014	35.916	0.000	0.000	0.000	0.000	0.000	0.000
308	A	453	SER	0	-0.044	-0.021	35.713	0.003	0.003	0.000	0.000	0.000	0.000
309	A	454	ALA	0	0.027	-0.014	33.295	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	455	ALA	0	0.032	0.013	32.228	0.006	0.006	0.000	0.000	0.000	0.000
311	A	456	ALA	0	-0.029	0.001	33.442	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	457	ALA	0	0.016	0.006	35.198	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	458	GLU	-1	-0.706	-0.810	36.361	0.035	0.035	0.000	0.000	0.000	0.000
314	A	459	ILE	0	0.009	-0.001	36.588	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	460	VAL	0	-0.035	-0.011	39.146	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	461	ALA	0	0.039	0.015	41.404	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	462	GLN	0	-0.009	-0.020	42.235	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	463	THR	0	-0.008	-0.029	42.765	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	464	LEU	0	-0.053	-0.024	45.077	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	465	GLN	0	-0.038	-0.016	47.144	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	466	ASP	-1	-0.783	-0.828	46.897	0.019	0.019	0.000	0.000	0.000	0.000
322	A	467	TYR	0	-0.047	-0.057	46.918	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	468	GLY	0	-0.012	-0.003	51.282	0.000	0.000	0.000	0.000	0.000	0.000
324	A	469	VAL	0	-0.032	-0.011	50.062	0.000	0.000	0.000	0.000	0.000	0.000
325	A	470	ALA	0	-0.008	-0.001	49.288	0.002	0.002	0.000	0.000	0.000	0.000
326	A	471	LEU	0	-0.034	-0.009	51.415	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	472	ILE	0	-0.026	-0.010	46.034	0.002	0.002	0.000	0.000	0.000	0.000
328	A	473	VAL	0	0.012	-0.002	48.206	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	474	GLY	0	0.096	0.047	46.571	0.003	0.003	0.000	0.000	0.000	0.000
330	A	475	ASP	-1	-0.753	-0.838	43.500	0.036	0.036	0.000	0.000	0.000	0.000
331	A	476	GLN	0	-0.018	0.000	46.330	0.000	0.000	0.000	0.000	0.000	0.000
332	A	477	GLN	0	-0.017	-0.020	42.496	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	478	THR	0	-0.028	-0.012	39.700	0.001	0.001	0.000	0.000	0.000	0.000
334	A	479	TYR	0	0.027	0.029	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	480	GLY	0	-0.019	-0.011	37.302	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	481	LYS	1	0.806	0.895	27.488	-0.056	-0.056	0.000	0.000	0.000	0.000
337	A	482	GLY	0	0.013	-0.001	34.222	0.004	0.004	0.000	0.000	0.000	0.000
338	A	483	THR	0	-0.035	-0.016	30.092	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	484	ILE	0	-0.067	-0.024	28.215	0.008	0.008	0.000	0.000	0.000	0.000
340	A	485	GLN	0	0.022	0.003	23.831	0.002	0.002	0.000	0.000	0.000	0.000
341	A	486	HIS	0	0.018	0.021	22.548	0.021	0.021	0.000	0.000	0.000	0.000
342	A	487	GLN	0	-0.004	-0.017	16.949	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	488	THR	0	-0.032	-0.007	14.753	0.049	0.049	0.000	0.000	0.000	0.000
344	A	497	ASP	-1	-0.865	-0.926	7.450	0.232	0.232	0.000	0.000	0.000	0.000
345	A	498	PHE	0	-0.092	-0.047	9.441	-0.068	-0.068	0.000	0.000	0.000	0.000
346	A	499	PHE	0	0.052	0.019	12.587	-0.038	-0.038	0.000	0.000	0.000	0.000
347	A	500	LYS	1	0.911	0.953	15.884	-0.122	-0.122	0.000	0.000	0.000	0.000
348	A	501	VAL	0	0.052	0.032	19.662	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	502	THR	0	-0.037	-0.039	22.372	0.019	0.019	0.000	0.000	0.000	0.000
350	A	503	VAL	0	0.028	0.013	24.895	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	504	GLY	0	0.013	-0.007	27.618	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	505	ARG	1	0.743	0.861	31.231	0.014	0.014	0.000	0.000	0.000	0.000
353	A	506	TYR	0	-0.003	-0.006	31.839	0.003	0.003	0.000	0.000	0.000	0.000
354	A	507	TYR	0	-0.034	-0.050	36.485	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	508	SER	0	0.010	-0.011	40.326	0.002	0.002	0.000	0.000	0.000	0.000
356	A	509	PRO	0	-0.001	-0.009	42.980	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	510	SER	0	-0.053	-0.052	45.783	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	511	GLY	0	0.028	0.016	44.910	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	512	LYS	1	0.809	0.918	44.295	-0.022	-0.022	0.000	0.000	0.000	0.000
360	A	513	SER	0	0.052	0.017	38.342	0.003	0.003	0.000	0.000	0.000	0.000
361	A	514	THR	0	-0.037	-0.020	36.861	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	515	GLN	0	0.039	0.040	32.759	0.006	0.006	0.000	0.000	0.000	0.000
363	A	516	LEU	0	-0.009	-0.021	35.570	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	517	GLU	-1	-0.865	-0.920	38.655	0.012	0.012	0.000	0.000	0.000	0.000
365	A	518	GLY	0	0.048	0.035	40.122	0.001	0.001	0.000	0.000	0.000	0.000
366	A	519	VAL	0	-0.075	-0.038	41.038	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	520	LYS	1	0.778	0.868	43.695	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	521	SER	0	-0.025	-0.032	46.847	0.001	0.001	0.000	0.000	0.000	0.000
369	A	522	ASP	-1	-0.780	-0.852	48.544	0.023	0.023	0.000	0.000	0.000	0.000
370	A	523	ILE	0	-0.001	-0.006	51.649	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	524	VAL	0	-0.019	-0.015	49.776	0.002	0.002	0.000	0.000	0.000	0.000
372	A	525	ILE	0	-0.006	0.008	50.079	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	526	PRO	0	-0.031	-0.008	47.845	0.002	0.002	0.000	0.000	0.000	0.000
374	A	527	SER	0	0.030	-0.032	43.380	0.002	0.002	0.000	0.000	0.000	0.000
375	A	528	ARG	1	0.849	0.899	36.715	-0.070	-0.070	0.000	0.000	0.000	0.000
376	A	529	TYR	0	0.001	-0.012	37.055	0.000	0.000	0.000	0.000	0.000	0.000
377	A	530	ALA	0	-0.005	0.014	42.069	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	531	GLU	-1	-0.876	-0.955	44.826	0.021	0.021	0.000	0.000	0.000	0.000
379	A	532	ASP	-1	-0.895	-0.945	39.154	0.037	0.037	0.000	0.000	0.000	0.000
380	A	533	LYS	1	0.828	0.910	38.822	-0.022	-0.022	0.000	0.000	0.000	0.000
381	A	534	LEU	0	0.029	0.029	34.320	0.000	0.000	0.000	0.000	0.000	0.000
382	A	535	GLY	0	0.057	0.000	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	536	GLU	-1	-0.834	-0.889	31.883	0.021	0.021	0.000	0.000	0.000	0.000
384	A	537	ARG	1	0.822	0.897	33.977	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	538	PHE	0	-0.065	-0.035	35.206	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	539	LEU	0	0.000	0.021	28.965	0.001	0.001	0.000	0.000	0.000	0.000
387	A	540	GLU	-1	-0.839	-0.919	28.609	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	541	TYR	0	-0.050	-0.043	26.951	0.002	0.002	0.000	0.000	0.000	0.000
389	A	542	ALA	0	0.022	0.027	30.401	0.000	0.000	0.000	0.000	0.000	0.000
390	A	543	LEU	0	-0.015	-0.001	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	544	PRO	0	0.002	-0.013	33.268	0.005	0.005	0.000	0.000	0.000	0.000
392	A	545	ALA	0	0.013	0.007	36.851	0.002	0.002	0.000	0.000	0.000	0.000
393	A	546	ASP	-1	-0.786	-0.855	38.520	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	547	GLN	0	-0.043	-0.027	40.534	0.005	0.005	0.000	0.000	0.000	0.000
395	A	548	TYR	0	-0.038	-0.007	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	549	ASP	-1	-0.884	-0.939	43.731	0.000	0.000	0.000	0.000	0.000	0.000
397	A	550	ASN	0	-0.043	-0.023	46.122	0.003	0.003	0.000	0.000	0.000	0.000
398	A	551	VAL	0	-0.015	-0.027	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	552	ILE	0	-0.012	0.008	48.419	0.001	0.001	0.000	0.000	0.000	0.000
400	A	553	ASN	0	-0.045	-0.027	50.975	0.002	0.002	0.000	0.000	0.000	0.000
401	A	554	ASP	-1	-0.734	-0.850	48.134	0.017	0.017	0.000	0.000	0.000	0.000
402	A	555	ASN	0	0.030	0.003	49.164	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	556	LEU	0	-0.067	-0.026	47.795	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	557	GLY	0	-0.032	-0.022	47.662	0.000	0.000	0.000	0.000	0.000	0.000
405	A	558	ASP	-1	-0.759	-0.855	42.263	0.013	0.013	0.000	0.000	0.000	0.000
406	A	559	LEU	0	0.000	0.015	43.046	0.000	0.000	0.000	0.000	0.000	0.000
407	A	560	ASP	-1	-0.760	-0.869	44.126	0.004	0.004	0.000	0.000	0.000	0.000
408	A	561	ILE	0	-0.015	-0.021	45.852	0.002	0.002	0.000	0.000	0.000	0.000
409	A	562	ASN	0	-0.071	-0.050	46.502	0.002	0.002	0.000	0.000	0.000	0.000
410	A	563	ILE	0	0.036	0.018	45.390	0.001	0.001	0.000	0.000	0.000	0.000
411	A	564	ARG	1	0.881	0.938	47.112	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	565	PRO	0	0.012	0.002	50.509	0.001	0.001	0.000	0.000	0.000	0.000
413	A	566	TRP	0	-0.004	0.010	49.275	0.000	0.000	0.000	0.000	0.000	0.000
414	A	567	PHE	0	0.060	0.019	45.584	0.001	0.001	0.000	0.000	0.000	0.000
415	A	568	GLN	0	0.017	0.022	51.459	0.001	0.001	0.000	0.000	0.000	0.000
416	A	569	LYS	1	0.866	0.942	54.881	-0.019	-0.019	0.000	0.000	0.000	0.000
417	A	570	TYR	0	-0.020	-0.023	53.437	0.000	0.000	0.000	0.000	0.000	0.000
418	A	571	TYR	0	-0.045	-0.029	48.056	0.002	0.002	0.000	0.000	0.000	0.000
419	A	572	SER	0	0.034	-0.004	52.949	0.000	0.000	0.000	0.000	0.000	0.000
420	A	573	PRO	0	-0.075	-0.032	54.509	0.000	0.000	0.000	0.000	0.000	0.000
421	A	574	HIS	0	-0.038	-0.012	54.950	0.000	0.000	0.000	0.000	0.000	0.000
422	A	575	LEU	0	0.015	0.010	51.111	0.002	0.002	0.000	0.000	0.000	0.000
423	A	576	GLN	0	-0.022	-0.010	51.404	0.001	0.001	0.000	0.000	0.000	0.000
424	A	577	LYS	1	0.939	0.973	53.169	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	578	PRO	0	-0.009	-0.016	52.962	0.001	0.001	0.000	0.000	0.000	0.000
426	A	579	GLU	-1	-0.813	-0.877	54.955	0.027	0.027	0.000	0.000	0.000	0.000
427	A	580	LEU	0	0.004	-0.001	56.862	0.000	0.000	0.000	0.000	0.000	0.000
428	A	581	VAL	0	0.016	0.005	59.312	0.000	0.000	0.000	0.000	0.000	0.000
429	A	582	TRP	0	0.059	0.020	56.261	0.000	0.000	0.000	0.000	0.000	0.000
430	A	583	ARG	1	0.851	0.889	52.168	-0.022	-0.022	0.000	0.000	0.000	0.000
431	A	584	GLU	-1	-0.910	-0.962	57.614	0.017	0.017	0.000	0.000	0.000	0.000
432	A	585	MET	0	-0.029	-0.003	60.008	0.000	0.000	0.000	0.000	0.000	0.000
433	A	586	LEU	0	-0.001	0.012	54.972	0.000	0.000	0.000	0.000	0.000	0.000
434	A	587	PRO	0	0.001	0.000	59.037	0.000	0.000	0.000	0.000	0.000	0.000
435	A	588	GLN	0	0.006	0.019	61.706	0.000	0.000	0.000	0.000	0.000	0.000
436	A	589	LEU	0	0.013	0.000	57.745	0.000	0.000	0.000	0.000	0.000	0.000
437	A	590	ALA	0	0.006	0.000	57.812	0.001	0.001	0.000	0.000	0.000	0.000
438	A	591	HIS	0	-0.040	-0.014	58.898	0.000	0.000	0.000	0.000	0.000	0.000
439	A	592	ASN	0	0.001	-0.019	62.198	0.000	0.000	0.000	0.000	0.000	0.000
440	A	593	SER	0	-0.031	-0.036	56.707	0.001	0.001	0.000	0.000	0.000	0.000
441	A	594	GLN	0	-0.055	-0.033	58.482	0.001	0.001	0.000	0.000	0.000	0.000
442	A	595	GLU	-1	-0.787	-0.866	59.444	0.019	0.019	0.000	0.000	0.000	0.000
443	A	596	ARG	1	0.724	0.805	58.519	-0.028	-0.028	0.000	0.000	0.000	0.000
444	A	597	LEU	0	-0.029	-0.018	54.588	0.001	0.001	0.000	0.000	0.000	0.000
445	A	598	GLU	-1	-0.883	-0.935	58.330	0.019	0.019	0.000	0.000	0.000	0.000
446	A	599	LYS	1	0.768	0.872	60.675	-0.020	-0.020	0.000	0.000	0.000	0.000
447	A	600	ASN	0	-0.012	0.011	56.871	0.001	0.001	0.000	0.000	0.000	0.000
448	A	601	LYS	1	0.979	0.970	58.546	-0.024	-0.024	0.000	0.000	0.000	0.000
449	A	602	ASN	0	-0.026	-0.016	55.476	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	603	PHE	0	0.047	0.022	51.033	0.001	0.001	0.000	0.000	0.000	0.000
451	A	604	GLU	-1	-0.795	-0.879	54.013	0.024	0.024	0.000	0.000	0.000	0.000
452	A	605	ILE	0	-0.059	-0.032	54.174	0.000	0.000	0.000	0.000	0.000	0.000
453	A	606	PHE	0	0.002	0.001	46.569	0.001	0.001	0.000	0.000	0.000	0.000
454	A	607	VAL	0	0.012	0.003	50.379	0.000	0.000	0.000	0.000	0.000	0.000
455	A	608	GLN	0	-0.036	-0.034	51.156	0.000	0.000	0.000	0.000	0.000	0.000
456	A	609	HIS	0	-0.035	-0.017	46.088	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	610	LEU	0	-0.022	0.002	45.047	0.000	0.000	0.000	0.000	0.000	0.000
458	A	611	LYS	1	0.899	0.963	46.937	-0.023	-0.023	0.000	0.000	0.000	0.000
459	A	612	LYS	1	0.909	0.955	44.472	-0.032	-0.032	0.000	0.000	0.000	0.000
460	A	613	THR	0	0.023	0.013	49.817	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	614	ASN	0	-0.007	0.024	52.374	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	615	LYS	1	0.908	0.950	53.766	-0.023	-0.023	0.000	0.000	0.000	0.000
463	A	616	GLN	0	0.005	-0.009	55.567	0.000	0.000	0.000	0.000	0.000	0.000
464	A	617	ASP	-1	-0.859	-0.907	52.316	0.034	0.034	0.000	0.000	0.000	0.000
465	A	618	ARG	1	0.776	0.858	54.720	-0.026	-0.026	0.000	0.000	0.000	0.000
466	A	619	SER	0	0.036	0.016	53.010	0.000	0.000	0.000	0.000	0.000	0.000
467	A	620	PHE	0	0.040	0.016	47.582	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	621	GLY	0	0.007	0.012	53.053	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	622	SER	0	-0.061	-0.035	50.214	0.001	0.001	0.000	0.000	0.000	0.000
470	A	623	ASN	0	-0.018	-0.013	50.529	0.003	0.003	0.000	0.000	0.000	0.000
471	A	624	ASP	-1	-0.778	-0.856	46.656	0.053	0.053	0.000	0.000	0.000	0.000
472	A	625	LEU	0	0.041	0.015	49.321	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	626	GLN	0	-0.019	-0.015	47.365	0.000	0.000	0.000	0.000	0.000	0.000
474	A	627	MET	0	0.008	0.022	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	628	GLU	-1	-0.879	-0.939	50.071	0.039	0.039	0.000	0.000	0.000	0.000
476	A	629	GLU	-1	-0.742	-0.818	53.386	0.029	0.029	0.000	0.000	0.000	0.000
477	A	630	SER	0	-0.004	-0.023	50.506	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	631	VAL	0	-0.009	-0.012	52.602	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	632	ASN	0	-0.024	-0.021	54.837	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	633	ILE	0	0.050	0.035	54.176	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	634	VAL	0	-0.019	-0.003	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	635	LYS	1	0.826	0.908	57.213	-0.036	-0.036	0.000	0.000	0.000	0.000
483	A	636	ASP	-1	-0.817	-0.878	60.444	0.025	0.025	0.000	0.000	0.000	0.000
484	A	637	MET	0	-0.037	-0.019	54.852	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	638	ILE	0	-0.016	-0.001	59.112	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	639	LEU	0	-0.015	0.001	62.338	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	640	LEU	0	0.013	-0.018	62.530	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	641	LYS	1	0.871	0.955	60.513	-0.026	-0.026	0.000	0.000	0.000	0.000
489	A	642	SER	0	-0.034	-0.007	64.879	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	643	ILE	0	-0.045	-0.003	67.754	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	644	SER	0	-0.084	-0.044	66.843	-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)