FMO DATABASE

FMODB ID: 9G132

Calculation Name: 4ACO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACO

Chain ID: A

ChEMBL ID:

UniProt ID: P32504

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	464
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9612003.645355
FMO2-HF: Nuclear repulsion	9421755.228008
FMO2-HF: Total energy	-190248.417347
FMO2-MP2: Total energy	-190812.467228

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:44:GLN)

Summations of interaction energy for fragment #1(A:44:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.664	0.673	0.442	-1.35	-2.428	0.002

Interaction energy analysis for fragmet #1(A:44:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	46	LYS	1	0.967	0.983	3.866	-2.885	-1.213	0.002	-0.726	-0.948	0.002
4	A	47	THR	0	-0.044	-0.015	2.351	-0.301	1.079	0.441	-0.599	-1.222	0.000
5	A	48	TYR	0	0.042	0.011	4.589	0.271	0.556	-0.001	-0.025	-0.258	0.000
6	A	49	TYR	0	0.056	0.021	6.171	0.072	0.072	0.000	0.000	0.000	0.000
7	A	50	THR	0	-0.031	-0.031	7.589	0.237	0.237	0.000	0.000	0.000	0.000
8	A	51	LYS	1	0.948	0.983	8.799	1.233	1.233	0.000	0.000	0.000	0.000
9	A	52	TYR	0	0.006	-0.008	12.045	0.038	0.038	0.000	0.000	0.000	0.000
10	A	53	ILE	0	0.012	0.005	11.896	0.033	0.033	0.000	0.000	0.000	0.000
11	A	54	GLN	0	0.015	0.000	12.601	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	55	TRP	0	-0.009	-0.028	15.900	0.015	0.015	0.000	0.000	0.000	0.000
13	A	56	CYS	0	-0.025	-0.011	17.522	0.024	0.024	0.000	0.000	0.000	0.000
14	A	57	GLN	0	-0.047	-0.032	17.049	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	58	LEU	0	-0.002	-0.002	18.890	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	59	ASN	0	0.034	0.016	21.738	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	60	GLN	0	-0.048	-0.029	23.618	0.006	0.006	0.000	0.000	0.000	0.000
18	A	61	ILE	0	-0.036	-0.006	21.815	0.018	0.018	0.000	0.000	0.000	0.000
19	A	62	ILE	0	-0.076	-0.039	18.254	0.041	0.041	0.000	0.000	0.000	0.000
20	A	63	PRO	0	0.019	0.011	22.927	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	64	THR	0	0.012	-0.005	20.516	0.010	0.010	0.000	0.000	0.000	0.000
22	A	65	PRO	0	-0.061	-0.014	18.890	0.000	0.000	0.000	0.000	0.000	0.000
23	A	66	GLU	-1	-0.872	-0.943	22.185	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	67	ASP	-1	-0.856	-0.913	22.773	0.141	0.141	0.000	0.000	0.000	0.000
25	A	68	ASN	0	-0.074	-0.054	18.750	0.020	0.020	0.000	0.000	0.000	0.000
26	A	69	SER	0	0.032	0.007	19.050	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	70	VAL	0	-0.094	-0.036	16.515	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	71	ASN	0	0.002	0.009	13.336	0.014	0.014	0.000	0.000	0.000	0.000
29	A	72	SER	0	0.006	-0.007	13.925	0.048	0.048	0.000	0.000	0.000	0.000
30	A	73	VAL	0	-0.046	-0.031	11.593	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.065	0.050	14.755	0.036	0.036	0.000	0.000	0.000	0.000
32	A	75	TYR	0	0.010	-0.024	11.462	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	76	LYS	1	0.862	0.902	16.968	-0.453	-0.453	0.000	0.000	0.000	0.000
34	A	77	ASP	-1	-0.899	-0.950	20.172	0.388	0.388	0.000	0.000	0.000	0.000
35	A	78	LEU	0	-0.040	-0.009	14.913	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	79	PRO	0	0.027	0.039	18.988	0.070	0.070	0.000	0.000	0.000	0.000
37	A	80	ILE	0	-0.054	-0.023	14.088	0.018	0.018	0.000	0.000	0.000	0.000
38	A	81	SER	0	0.036	-0.023	18.090	0.053	0.053	0.000	0.000	0.000	0.000
39	A	82	ALA	0	-0.026	-0.015	19.226	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	83	GLU	-1	-0.792	-0.871	20.213	0.315	0.315	0.000	0.000	0.000	0.000
41	A	84	LEU	0	0.038	0.029	20.433	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.041	-0.025	15.153	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	86	HIS	0	-0.026	-0.015	17.619	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	87	TRP	0	-0.009	0.000	19.894	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	88	PHE	0	0.032	0.024	12.743	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	89	LEU	0	-0.042	-0.021	14.207	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	90	LEU	0	-0.048	-0.025	17.576	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.731	-0.855	20.320	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	92	THR	0	-0.076	-0.048	16.334	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.052	-0.008	13.717	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	94	ILE	0	-0.041	-0.025	16.861	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	95	THR	0	-0.052	-0.037	20.259	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	96	ASP	-1	-0.859	-0.909	19.700	-0.320	-0.320	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.922	-0.944	21.927	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	107	GLU	-1	-0.859	-0.913	24.911	-0.260	-0.260	0.000	0.000	0.000	0.000
56	A	108	ASP	-1	-0.843	-0.912	27.480	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	109	LEU	0	0.021	0.012	26.494	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	110	ASP	-1	-0.866	-0.920	23.486	-0.334	-0.334	0.000	0.000	0.000	0.000
59	A	111	GLU	-1	-0.897	-0.944	22.524	-0.188	-0.188	0.000	0.000	0.000	0.000
60	A	112	GLU	-1	-0.885	-0.934	22.988	-0.191	-0.191	0.000	0.000	0.000	0.000
61	A	113	GLU	-1	-0.965	-0.960	18.391	-0.517	-0.517	0.000	0.000	0.000	0.000
62	A	114	GLH	0	-0.028	-0.055	18.520	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	115	ASN	0	-0.007	-0.022	18.151	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	116	SER	0	-0.049	-0.039	18.558	0.040	0.040	0.000	0.000	0.000	0.000
65	A	117	PHE	0	-0.024	-0.018	11.125	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	118	LYS	1	0.808	0.906	13.792	0.197	0.197	0.000	0.000	0.000	0.000
67	A	119	ILE	0	0.042	0.014	14.992	0.034	0.034	0.000	0.000	0.000	0.000
68	A	120	ALA	0	-0.046	-0.022	11.953	0.089	0.089	0.000	0.000	0.000	0.000
69	A	121	THR	0	-0.041	-0.036	10.099	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	122	LEU	0	0.029	0.021	10.974	0.060	0.060	0.000	0.000	0.000	0.000
71	A	123	LYS	1	0.946	0.976	11.919	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	124	LYS	1	0.945	0.984	6.554	1.810	1.810	0.000	0.000	0.000	0.000
73	A	125	ILE	0	0.017	0.032	7.649	0.320	0.320	0.000	0.000	0.000	0.000
74	A	126	ILE	0	0.054	0.030	9.952	0.281	0.281	0.000	0.000	0.000	0.000
75	A	127	GLY	0	-0.003	0.004	8.567	0.178	0.178	0.000	0.000	0.000	0.000
76	A	128	SER	0	-0.045	-0.057	6.108	0.507	0.507	0.000	0.000	0.000	0.000
77	A	129	LEU	0	0.017	0.016	7.571	0.258	0.258	0.000	0.000	0.000	0.000
78	A	130	ASN	0	-0.025	-0.014	11.209	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	131	PHE	0	-0.064	-0.031	6.028	0.429	0.429	0.000	0.000	0.000	0.000
80	A	132	LEU	0	0.028	0.005	8.980	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	133	SER	0	-0.002	-0.007	10.547	-0.133	-0.133	0.000	0.000	0.000	0.000
82	A	134	LYS	1	0.937	0.963	10.741	-2.291	-2.291	0.000	0.000	0.000	0.000
83	A	135	LEU	0	-0.003	0.000	8.767	-0.125	-0.125	0.000	0.000	0.000	0.000
84	A	136	CYS	0	-0.011	-0.010	12.161	-0.201	-0.201	0.000	0.000	0.000	0.000
85	A	137	LYS	1	0.868	0.940	15.233	-1.026	-1.026	0.000	0.000	0.000	0.000
86	A	138	VAL	0	-0.047	-0.012	14.045	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	139	HIS	0	-0.017	0.001	14.942	-0.169	-0.169	0.000	0.000	0.000	0.000
88	A	140	GLU	-1	-0.876	-0.918	18.707	0.414	0.414	0.000	0.000	0.000	0.000
89	A	141	ASN	0	-0.050	-0.027	18.299	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	142	PRO	0	-0.003	0.006	20.632	0.041	0.041	0.000	0.000	0.000	0.000
91	A	143	ASN	0	-0.016	-0.017	21.992	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	144	ALA	0	0.058	0.051	16.776	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	145	ASN	0	-0.018	-0.003	17.964	0.184	0.184	0.000	0.000	0.000	0.000
94	A	146	ILE	0	0.041	0.020	15.050	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	147	ASP	-1	-0.795	-0.887	19.380	0.477	0.477	0.000	0.000	0.000	0.000
96	A	148	THR	0	-0.017	-0.036	16.986	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	149	LYS	1	0.803	0.891	19.292	-0.531	-0.531	0.000	0.000	0.000	0.000
98	A	150	TYR	0	0.023	0.001	21.279	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	151	LEU	0	0.037	0.016	15.807	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	152	GLU	-1	-0.818	-0.875	18.446	0.520	0.520	0.000	0.000	0.000	0.000
101	A	153	SER	0	-0.048	-0.036	19.527	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	154	VAL	0	0.018	0.019	19.090	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	155	THR	0	-0.031	-0.033	16.368	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	156	LYS	1	0.822	0.922	18.734	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	157	LEU	0	-0.002	0.008	22.029	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	158	HIS	0	0.028	0.006	19.784	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	159	THR	0	-0.068	-0.037	19.387	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	160	HIS	0	0.018	0.012	21.284	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	161	TRP	0	-0.005	0.010	24.578	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	162	ILE	0	0.020	0.012	20.944	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	163	ASP	-1	-0.891	-0.955	22.790	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	164	SER	0	-0.107	-0.078	25.091	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	165	GLN	0	0.001	-0.017	26.862	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	166	LYS	1	0.837	0.911	23.360	0.179	0.179	0.000	0.000	0.000	0.000
115	A	167	ALA	0	-0.070	-0.023	27.219	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	168	ILE	0	-0.082	-0.020	30.308	0.004	0.004	0.000	0.000	0.000	0.000
117	A	182	CYS	0	-0.005	0.001	40.304	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	183	PRO	0	0.015	0.020	36.550	0.006	0.006	0.000	0.000	0.000	0.000
119	A	184	PRO	0	0.026	-0.001	38.270	0.000	0.000	0.000	0.000	0.000	0.000
120	A	185	LEU	0	0.020	0.025	37.492	0.000	0.000	0.000	0.000	0.000	0.000
121	A	186	LEU	0	0.072	0.039	40.658	0.001	0.001	0.000	0.000	0.000	0.000
122	A	187	LYS	1	0.888	0.948	42.760	0.010	0.010	0.000	0.000	0.000	0.000
123	A	188	VAL	0	0.017	-0.003	44.388	0.000	0.000	0.000	0.000	0.000	0.000
124	A	189	SER	0	-0.006	-0.025	43.809	0.002	0.002	0.000	0.000	0.000	0.000
125	A	190	LEU	0	0.007	0.011	46.583	0.001	0.001	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.032	-0.036	48.645	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	192	LEU	0	-0.079	-0.035	49.469	0.002	0.002	0.000	0.000	0.000	0.000
128	A	193	TRP	0	0.017	0.004	48.266	0.001	0.001	0.000	0.000	0.000	0.000
129	A	194	ASN	0	0.039	0.043	52.372	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	195	PRO	0	0.034	0.016	55.013	0.002	0.002	0.000	0.000	0.000	0.000
131	A	196	GLU	-1	-0.815	-0.886	58.635	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	197	THR	0	-0.036	-0.003	55.530	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	198	ASN	0	0.027	0.004	58.371	0.003	0.003	0.000	0.000	0.000	0.000
134	A	199	HIS	0	-0.048	-0.029	57.926	0.001	0.001	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.034	0.002	53.344	0.002	0.002	0.000	0.000	0.000	0.000
136	A	201	SER	0	-0.002	-0.029	56.573	0.002	0.002	0.000	0.000	0.000	0.000
137	A	202	GLU	-1	-0.792	-0.893	58.907	0.011	0.011	0.000	0.000	0.000	0.000
138	A	203	LYS	1	0.869	0.944	59.544	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	204	PHE	0	-0.111	-0.085	56.450	0.003	0.003	0.000	0.000	0.000	0.000
140	A	205	PHE	0	-0.001	-0.008	52.239	0.002	0.002	0.000	0.000	0.000	0.000
141	A	206	LYS	1	1.010	1.025	57.969	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	207	THR	0	-0.026	-0.013	60.018	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	208	CYS	0	-0.002	-0.012	56.676	0.000	0.000	0.000	0.000	0.000	0.000
144	A	209	SER	0	0.028	0.023	55.700	0.002	0.002	0.000	0.000	0.000	0.000
145	A	210	GLU	-1	-0.913	-0.943	55.521	0.023	0.023	0.000	0.000	0.000	0.000
146	A	211	LYS	1	0.827	0.905	53.460	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	212	LEU	0	0.041	0.020	51.215	0.002	0.002	0.000	0.000	0.000	0.000
148	A	213	ARG	1	0.865	0.935	50.583	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	214	PHE	0	-0.038	-0.036	46.785	0.004	0.004	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.005	0.005	45.992	0.003	0.003	0.000	0.000	0.000	0.000
151	A	216	VAL	0	0.064	0.040	45.892	0.001	0.001	0.000	0.000	0.000	0.000
152	A	217	ASP	-1	-0.744	-0.806	44.892	0.057	0.057	0.000	0.000	0.000	0.000
153	A	218	PHE	0	0.000	0.008	42.213	0.005	0.005	0.000	0.000	0.000	0.000
154	A	219	GLN	0	0.023	0.010	41.477	0.003	0.003	0.000	0.000	0.000	0.000
155	A	220	LEU	0	0.010	0.008	40.236	0.003	0.003	0.000	0.000	0.000	0.000
156	A	221	ARG	1	0.757	0.854	35.199	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	222	SER	0	-0.059	-0.041	37.460	0.006	0.006	0.000	0.000	0.000	0.000
158	A	223	TYR	0	0.002	0.001	35.710	0.000	0.000	0.000	0.000	0.000	0.000
159	A	224	LEU	0	0.009	0.000	34.825	0.007	0.007	0.000	0.000	0.000	0.000
160	A	225	ASN	0	-0.051	-0.019	33.438	0.012	0.012	0.000	0.000	0.000	0.000
161	A	226	LEU	0	0.026	0.024	35.468	0.011	0.011	0.000	0.000	0.000	0.000
162	A	227	SER	0	-0.022	-0.036	38.022	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	228	PHE	0	0.019	-0.010	40.119	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	229	GLU	-1	-0.816	-0.890	41.504	0.110	0.110	0.000	0.000	0.000	0.000
165	A	230	GLU	-1	-0.768	-0.845	38.086	0.121	0.121	0.000	0.000	0.000	0.000
166	A	231	ARG	1	0.755	0.837	40.981	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	232	SER	0	-0.033	-0.026	43.935	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	233	LYS	1	0.820	0.887	44.479	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	234	ILE	0	0.010	0.029	42.327	0.001	0.001	0.000	0.000	0.000	0.000
170	A	235	ARG	1	0.839	0.923	46.212	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	236	PHE	0	0.004	-0.002	48.193	0.000	0.000	0.000	0.000	0.000	0.000
172	A	237	GLY	0	0.030	0.021	49.519	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	238	SER	0	-0.101	-0.051	44.589	0.004	0.004	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.022	-0.006	43.846	0.004	0.004	0.000	0.000	0.000	0.000
175	A	240	LYS	1	0.832	0.909	43.041	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	241	LEU	0	0.020	0.032	43.247	0.000	0.000	0.000	0.000	0.000	0.000
177	A	242	GLY	0	-0.010	-0.003	39.715	0.006	0.006	0.000	0.000	0.000	0.000
178	A	243	LYS	1	0.852	0.903	39.586	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	244	ARG	1	0.803	0.890	34.321	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	245	ASP	-1	-0.786	-0.900	36.189	0.008	0.008	0.000	0.000	0.000	0.000
181	A	246	ARG	1	0.797	0.855	38.199	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	247	ASP	-1	-0.798	-0.864	39.997	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	248	ALA	0	-0.025	-0.009	37.478	0.001	0.001	0.000	0.000	0.000	0.000
184	A	249	ILE	0	0.010	0.009	39.598	0.003	0.003	0.000	0.000	0.000	0.000
185	A	250	ILE	0	-0.029	-0.021	36.973	0.003	0.003	0.000	0.000	0.000	0.000
186	A	251	TYR	0	0.001	-0.008	38.925	0.001	0.001	0.000	0.000	0.000	0.000
187	A	252	HIS	0	0.054	0.028	38.202	0.013	0.013	0.000	0.000	0.000	0.000
188	A	253	LYS	1	0.844	0.934	37.072	-0.121	-0.121	0.000	0.000	0.000	0.000
189	A	254	VAL	0	0.011	-0.004	38.032	0.007	0.007	0.000	0.000	0.000	0.000
190	A	255	THR	0	-0.027	-0.014	38.062	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	256	HIS	0	0.007	-0.006	38.995	0.013	0.013	0.000	0.000	0.000	0.000
192	A	257	SER	0	-0.049	-0.021	37.024	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	258	ALA	0	0.023	-0.001	35.457	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	259	GLU	-1	-0.786	-0.859	35.618	0.231	0.231	0.000	0.000	0.000	0.000
195	A	260	LYS	1	0.749	0.859	31.823	-0.233	-0.233	0.000	0.000	0.000	0.000
196	A	261	LYS	1	0.807	0.896	30.594	-0.260	-0.260	0.000	0.000	0.000	0.000
197	A	262	ASP	-1	-0.780	-0.884	34.860	0.191	0.191	0.000	0.000	0.000	0.000
198	A	263	THR	0	0.001	-0.019	38.396	0.000	0.000	0.000	0.000	0.000	0.000
199	A	264	PRO	0	-0.040	-0.015	34.956	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	265	GLY	0	0.040	0.033	36.325	0.000	0.000	0.000	0.000	0.000	0.000
201	A	266	HIS	0	-0.075	-0.034	33.762	0.015	0.015	0.000	0.000	0.000	0.000
202	A	267	HIS	1	0.821	0.878	34.270	-0.158	-0.158	0.000	0.000	0.000	0.000
203	A	268	GLN	0	0.030	0.015	32.466	0.004	0.004	0.000	0.000	0.000	0.000
204	A	269	LEU	0	-0.030	-0.003	33.387	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	270	LEU	0	-0.047	-0.027	33.396	0.003	0.003	0.000	0.000	0.000	0.000
206	A	271	ALA	0	0.032	0.009	35.034	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	272	LEU	0	-0.030	-0.007	36.724	0.000	0.000	0.000	0.000	0.000	0.000
208	A	273	LEU	0	0.017	0.015	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	274	PRO	0	0.059	0.019	38.988	0.001	0.001	0.000	0.000	0.000	0.000
210	A	275	GLN	0	-0.024	-0.039	37.089	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	276	ASP	-1	-0.791	-0.882	40.786	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	277	CYS	0	-0.032	-0.004	42.351	0.001	0.001	0.000	0.000	0.000	0.000
213	A	278	PRO	0	0.024	0.009	44.303	0.004	0.004	0.000	0.000	0.000	0.000
214	A	279	PHE	0	0.018	-0.006	46.862	0.004	0.004	0.000	0.000	0.000	0.000
215	A	280	ILE	0	-0.003	-0.013	39.993	0.004	0.004	0.000	0.000	0.000	0.000
216	A	281	CYM	-1	-0.856	-0.732	42.324	0.008	0.008	0.000	0.000	0.000	0.000
217	A	282	PRO	0	0.029	0.016	40.606	0.002	0.002	0.000	0.000	0.000	0.000
218	A	283	GLN	0	-0.014	-0.039	41.941	0.000	0.000	0.000	0.000	0.000	0.000
219	A	284	THR	0	0.060	-0.067	45.861	0.000	0.000	0.000	0.000	0.000	0.000
220	A	285	THR	0	-0.042	-0.030	46.455	0.000	0.000	0.000	0.000	0.000	0.000
221	A	286	LEU	0	-0.030	-0.016	46.858	0.002	0.002	0.000	0.000	0.000	0.000
222	A	287	ALA	0	0.034	0.023	49.123	0.001	0.001	0.000	0.000	0.000	0.000
223	A	288	ALA	0	0.032	0.015	51.628	0.000	0.000	0.000	0.000	0.000	0.000
224	A	289	TYR	0	-0.007	-0.009	51.841	0.002	0.002	0.000	0.000	0.000	0.000
225	A	290	LEU	0	-0.024	-0.022	51.309	0.001	0.001	0.000	0.000	0.000	0.000
226	A	291	TYR	0	0.025	0.023	54.839	0.001	0.001	0.000	0.000	0.000	0.000
227	A	292	LEU	0	0.002	-0.002	56.894	0.000	0.000	0.000	0.000	0.000	0.000
228	A	293	ARG	1	0.755	0.881	54.150	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	294	PHE	0	0.007	-0.008	55.252	0.002	0.002	0.000	0.000	0.000	0.000
230	A	295	TYR	0	-0.025	-0.043	59.490	0.001	0.001	0.000	0.000	0.000	0.000
231	A	296	GLY	0	-0.049	-0.007	62.011	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	297	ILE	0	0.022	0.000	62.725	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	298	PRO	0	0.095	0.055	65.305	0.000	0.000	0.000	0.000	0.000	0.000
234	A	299	SER	0	-0.063	-0.033	68.193	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	300	VAL	0	-0.061	-0.017	67.921	0.000	0.000	0.000	0.000	0.000	0.000
236	A	301	SER	0	-0.042	-0.029	65.158	0.001	0.001	0.000	0.000	0.000	0.000
237	A	302	LYS	1	0.951	0.994	66.926	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	303	GLY	0	0.034	0.017	63.057	0.001	0.001	0.000	0.000	0.000	0.000
239	A	304	ASP	-1	-0.847	-0.924	59.367	0.031	0.031	0.000	0.000	0.000	0.000
240	A	305	GLY	0	-0.006	0.014	62.554	0.001	0.001	0.000	0.000	0.000	0.000
241	A	306	PHE	0	0.022	0.005	56.743	0.002	0.002	0.000	0.000	0.000	0.000
242	A	307	PRO	0	-0.013	-0.008	56.354	0.001	0.001	0.000	0.000	0.000	0.000
243	A	308	ASN	0	0.041	0.026	59.597	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	309	LEU	0	-0.012	-0.008	56.546	0.002	0.002	0.000	0.000	0.000	0.000
245	A	310	ASN	0	-0.003	-0.011	59.856	0.001	0.001	0.000	0.000	0.000	0.000
246	A	311	ALA	0	-0.019	-0.004	61.947	0.000	0.000	0.000	0.000	0.000	0.000
247	A	312	ASP	-1	-0.783	-0.852	55.626	0.053	0.053	0.000	0.000	0.000	0.000
248	A	313	GLU	-1	-0.916	-0.957	58.142	0.050	0.050	0.000	0.000	0.000	0.000
249	A	314	ASN	0	-0.035	-0.034	53.436	0.002	0.002	0.000	0.000	0.000	0.000
250	A	315	GLY	0	-0.017	-0.015	52.481	0.004	0.004	0.000	0.000	0.000	0.000
251	A	316	SER	0	-0.013	-0.002	53.447	0.000	0.000	0.000	0.000	0.000	0.000
252	A	317	LEU	0	0.033	0.032	56.305	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	318	LEU	0	-0.019	-0.028	52.411	0.000	0.000	0.000	0.000	0.000	0.000
254	A	319	GLN	0	-0.002	-0.012	47.477	0.000	0.000	0.000	0.000	0.000	0.000
255	A	320	ASP	-1	-0.893	-0.936	51.751	0.064	0.064	0.000	0.000	0.000	0.000
256	A	321	ILE	0	-0.058	-0.023	54.269	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	322	PRO	0	-0.074	-0.018	51.451	0.002	0.002	0.000	0.000	0.000	0.000
258	A	323	ILE	0	0.021	0.008	47.019	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	324	LEU	0	-0.011	-0.001	48.683	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	325	ARG	1	0.852	0.911	52.056	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	326	GLY	0	-0.004	-0.006	55.663	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	327	LYS	1	0.919	0.942	56.850	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	328	SER	0	0.013	0.006	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	329	LEU	0	0.057	0.005	58.689	0.001	0.001	0.000	0.000	0.000	0.000
265	A	330	THR	0	0.062	0.041	56.893	0.000	0.000	0.000	0.000	0.000	0.000
266	A	331	THR	0	-0.071	-0.008	55.102	0.003	0.003	0.000	0.000	0.000	0.000
267	A	332	TYR	0	0.071	0.019	46.609	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	333	PRO	0	-0.040	-0.027	51.735	0.000	0.000	0.000	0.000	0.000	0.000
269	A	334	ARG	1	0.884	0.928	51.944	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	335	GLU	-1	-0.739	-0.844	47.133	0.070	0.070	0.000	0.000	0.000	0.000
271	A	336	GLU	-1	-0.777	-0.886	50.741	0.050	0.050	0.000	0.000	0.000	0.000
272	A	337	THR	0	-0.071	-0.026	53.277	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	338	PHE	0	0.087	0.035	48.751	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	339	SER	0	-0.001	0.010	49.169	0.000	0.000	0.000	0.000	0.000	0.000
275	A	340	ASN	0	-0.084	-0.034	50.226	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	341	TYR	0	0.013	0.034	51.166	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	342	TYR	0	0.018	-0.014	43.702	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.047	-0.033	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	344	THR	0	-0.080	-0.043	49.972	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	345	VAL	0	0.038	0.024	47.741	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	346	PHE	0	0.006	-0.003	42.349	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	347	ARG	1	0.847	0.926	47.875	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	348	TYR	0	-0.059	-0.050	50.895	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	349	CYS	0	-0.003	-0.005	47.181	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	350	HIS	0	-0.010	0.002	47.767	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	351	LEU	0	-0.001	0.012	42.473	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	352	PRO	0	-0.004	0.004	40.688	0.004	0.004	0.000	0.000	0.000	0.000
288	A	353	TYR	0	0.024	-0.002	42.244	0.004	0.004	0.000	0.000	0.000	0.000
289	A	354	LYS	1	0.929	0.953	38.714	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	355	ARG	1	0.862	0.915	41.454	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	356	ARG	1	0.902	0.920	36.583	-0.081	-0.081	0.000	0.000	0.000	0.000
292	A	357	GLU	-1	-0.768	-0.866	36.032	0.071	0.071	0.000	0.000	0.000	0.000
293	A	358	TYR	0	0.045	0.030	38.264	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	359	PHE	0	-0.020	0.008	40.924	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	360	ASN	0	0.006	0.003	38.455	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	361	LYS	1	0.890	0.937	35.685	-0.134	-0.134	0.000	0.000	0.000	0.000
297	A	362	CYS	0	-0.010	0.018	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	363	ASN	0	0.005	0.001	27.530	0.024	0.024	0.000	0.000	0.000	0.000
299	A	364	LEU	0	0.019	0.011	25.787	0.025	0.025	0.000	0.000	0.000	0.000
300	A	365	VAL	0	-0.002	-0.002	28.801	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	366	TYR	0	0.087	0.047	28.844	0.010	0.010	0.000	0.000	0.000	0.000
302	A	367	PRO	0	0.007	0.020	26.569	0.009	0.009	0.000	0.000	0.000	0.000
303	A	368	THR	0	-0.042	-0.037	28.692	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	369	TRP	0	0.008	0.010	26.412	0.027	0.027	0.000	0.000	0.000	0.000
305	A	370	ASP	-1	-0.750	-0.875	30.521	0.254	0.254	0.000	0.000	0.000	0.000
306	A	371	GLU	-1	-0.798	-0.866	32.520	0.140	0.140	0.000	0.000	0.000	0.000
307	A	372	ASP	-1	-0.809	-0.900	31.457	0.248	0.248	0.000	0.000	0.000	0.000
308	A	373	THR	0	-0.016	-0.001	27.758	0.000	0.000	0.000	0.000	0.000	0.000
309	A	374	PHE	0	-0.052	-0.030	30.720	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	375	ARG	1	0.875	0.907	32.659	-0.141	-0.141	0.000	0.000	0.000	0.000
311	A	376	THR	0	-0.022	-0.016	30.527	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	377	PHE	0	0.007	-0.006	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	378	PHE	0	-0.007	-0.008	29.160	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	379	ASN	0	-0.066	-0.041	32.615	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	380	GLU	-1	-0.835	-0.924	33.372	0.069	0.069	0.000	0.000	0.000	0.000
316	A	381	GLU	-1	-0.851	-0.908	34.244	0.097	0.097	0.000	0.000	0.000	0.000
317	A	382	ASN	0	-0.068	-0.020	33.262	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	383	HIS	1	0.780	0.885	30.086	-0.138	-0.138	0.000	0.000	0.000	0.000
319	A	384	GLY	0	0.054	0.038	31.286	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	385	ASN	0	-0.014	-0.005	29.375	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	386	TRP	0	-0.058	-0.020	26.656	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	387	LEU	0	-0.002	0.003	26.533	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	388	GLU	-1	-0.890	-0.933	26.905	0.004	0.004	0.000	0.000	0.000	0.000
324	A	389	GLN	0	0.022	-0.014	28.459	0.030	0.030	0.000	0.000	0.000	0.000
325	A	390	PRO	0	0.035	0.028	27.128	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	391	GLU	-1	-0.860	-0.908	28.519	0.058	0.058	0.000	0.000	0.000	0.000
327	A	392	ALA	0	-0.026	-0.027	30.636	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	393	PHE	0	0.013	0.021	24.426	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	394	ALA	0	0.057	0.041	24.859	0.000	0.000	0.000	0.000	0.000	0.000
330	A	395	PHE	0	-0.031	-0.031	23.861	0.012	0.012	0.000	0.000	0.000	0.000
331	A	396	PRO	0	0.044	0.041	29.284	0.007	0.007	0.000	0.000	0.000	0.000
332	A	397	ASP	-1	-0.746	-0.890	32.739	0.044	0.044	0.000	0.000	0.000	0.000
333	A	398	LYS	1	0.857	0.918	32.083	-0.084	-0.084	0.000	0.000	0.000	0.000
334	A	399	ILE	0	-0.054	-0.009	30.796	0.015	0.015	0.000	0.000	0.000	0.000
335	A	400	PRO	0	-0.005	0.002	25.699	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	401	PHE	0	0.056	0.022	26.345	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	402	ASP	-1	-0.707	-0.853	22.917	0.073	0.073	0.000	0.000	0.000	0.000
338	A	403	PHE	0	-0.008	-0.019	24.258	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	404	LYS	1	0.784	0.885	28.023	-0.043	-0.043	0.000	0.000	0.000	0.000
340	A	405	LYS	1	0.875	0.966	28.598	0.037	0.037	0.000	0.000	0.000	0.000
341	A	406	ILE	0	0.034	0.023	24.761	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	407	MET	0	-0.079	-0.027	29.233	0.001	0.001	0.000	0.000	0.000	0.000
343	A	408	ASN	0	-0.053	-0.033	31.736	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	409	PHE	0	-0.058	-0.030	32.340	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	410	LYS	1	0.853	0.917	32.064	0.000	0.000	0.000	0.000	0.000	0.000
346	A	411	SER	0	0.070	0.023	27.217	0.008	0.008	0.000	0.000	0.000	0.000
347	A	412	PRO	0	-0.041	-0.022	24.318	0.002	0.002	0.000	0.000	0.000	0.000
348	A	413	TYR	0	-0.015	-0.034	21.353	0.001	0.001	0.000	0.000	0.000	0.000
349	A	414	THR	0	0.019	0.025	24.653	0.002	0.002	0.000	0.000	0.000	0.000
350	A	423	ASP	-1	-0.777	-0.898	45.343	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	424	PRO	0	-0.017	-0.007	46.686	0.000	0.000	0.000	0.000	0.000	0.000
352	A	425	PHE	0	-0.006	-0.012	49.243	0.000	0.000	0.000	0.000	0.000	0.000
353	A	426	PRO	0	0.060	0.053	50.662	0.003	0.003	0.000	0.000	0.000	0.000
354	A	427	PRO	0	0.000	0.006	51.895	0.000	0.000	0.000	0.000	0.000	0.000
355	A	428	PRO	0	0.040	0.016	54.893	0.001	0.001	0.000	0.000	0.000	0.000
356	A	429	LYS	1	0.938	0.968	58.096	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	430	ASP	-1	-0.886	-0.947	59.129	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	431	LEU	0	-0.016	0.010	59.332	0.001	0.001	0.000	0.000	0.000	0.000
359	A	432	LEU	0	-0.001	-0.007	54.624	0.002	0.002	0.000	0.000	0.000	0.000
360	A	433	VAL	0	-0.054	-0.040	58.650	0.002	0.002	0.000	0.000	0.000	0.000
361	A	434	GLN	0	-0.075	-0.049	61.698	0.002	0.002	0.000	0.000	0.000	0.000
362	A	435	ILE	0	-0.020	0.002	56.947	0.001	0.001	0.000	0.000	0.000	0.000
363	A	436	PHE	0	-0.009	-0.009	55.411	0.001	0.001	0.000	0.000	0.000	0.000
364	A	437	PRO	0	0.055	0.043	59.914	0.001	0.001	0.000	0.000	0.000	0.000
365	A	438	GLU	-1	-0.784	-0.904	60.979	0.018	0.018	0.000	0.000	0.000	0.000
366	A	439	ILE	0	-0.001	0.004	55.328	0.002	0.002	0.000	0.000	0.000	0.000
367	A	440	ASP	-1	-0.796	-0.919	58.987	0.010	0.010	0.000	0.000	0.000	0.000
368	A	441	GLU	-1	-0.826	-0.893	61.089	0.015	0.015	0.000	0.000	0.000	0.000
369	A	442	TYR	0	-0.001	-0.028	59.897	0.001	0.001	0.000	0.000	0.000	0.000
370	A	443	LYS	1	0.759	0.884	56.429	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	444	ARG	1	0.813	0.915	60.596	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	445	HIS	0	-0.049	-0.010	64.256	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	446	ASP	-1	-0.831	-0.907	64.157	0.029	0.029	0.000	0.000	0.000	0.000
374	A	447	TYR	0	-0.014	-0.026	54.394	0.002	0.002	0.000	0.000	0.000	0.000
375	A	448	GLU	-1	-0.969	-0.976	58.998	0.032	0.032	0.000	0.000	0.000	0.000
376	A	449	GLY	0	0.021	0.012	59.696	0.002	0.002	0.000	0.000	0.000	0.000
377	A	450	LEU	0	-0.083	-0.024	57.988	0.002	0.002	0.000	0.000	0.000	0.000
378	A	451	SER	0	0.003	-0.025	55.452	0.001	0.001	0.000	0.000	0.000	0.000
379	A	452	GLN	0	0.047	0.003	50.075	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	453	ASN	0	-0.067	-0.025	50.817	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	454	SER	0	0.069	0.017	52.021	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	455	ARG	1	0.849	0.931	53.400	-0.040	-0.040	0.000	0.000	0.000	0.000
383	A	456	ASP	-1	-0.820	-0.888	48.287	0.048	0.048	0.000	0.000	0.000	0.000
384	A	457	PHE	0	-0.012	-0.011	49.593	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	458	LEU	0	-0.003	-0.001	51.566	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	459	ASP	-1	-0.781	-0.849	48.178	0.023	0.023	0.000	0.000	0.000	0.000
387	A	460	LEU	0	-0.028	-0.019	46.030	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	461	MET	0	-0.023	-0.014	48.907	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	462	GLU	-1	-0.807	-0.881	51.472	0.009	0.009	0.000	0.000	0.000	0.000
390	A	463	VAL	0	0.027	0.014	45.548	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	464	LEU	0	-0.057	-0.024	47.307	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	465	ARG	1	0.749	0.853	49.905	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	466	GLU	-1	-0.807	-0.884	47.768	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	467	ARG	1	0.772	0.851	43.535	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	468	PHE	0	-0.027	-0.015	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	469	LEU	0	-0.011	-0.003	52.001	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	470	SER	0	-0.017	-0.025	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	471	ASN	0	0.047	0.001	46.427	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	472	LEU	0	-0.020	0.006	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	473	PRO	0	0.035	0.023	53.799	0.000	0.000	0.000	0.000	0.000	0.000
401	A	474	TRP	0	-0.018	-0.010	48.931	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	475	ILE	0	-0.005	-0.001	51.286	0.000	0.000	0.000	0.000	0.000	0.000
403	A	476	TYR	0	0.017	0.012	53.965	0.000	0.000	0.000	0.000	0.000	0.000
404	A	477	LYS	1	0.836	0.928	53.374	0.024	0.024	0.000	0.000	0.000	0.000
405	A	478	PHE	0	-0.071	-0.052	50.514	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	479	PHE	0	-0.037	-0.020	51.989	0.000	0.000	0.000	0.000	0.000	0.000
407	A	480	PRO	0	0.068	0.037	57.552	0.002	0.002	0.000	0.000	0.000	0.000
408	A	481	ASN	0	-0.049	-0.032	60.807	0.001	0.001	0.000	0.000	0.000	0.000
409	A	482	HIS	0	-0.006	-0.005	54.686	0.002	0.002	0.000	0.000	0.000	0.000
410	A	483	ASP	-1	-0.755	-0.895	59.738	0.009	0.009	0.000	0.000	0.000	0.000
411	A	484	ILE	0	-0.035	-0.011	56.698	0.001	0.001	0.000	0.000	0.000	0.000
412	A	485	PHE	0	-0.019	-0.019	57.329	0.000	0.000	0.000	0.000	0.000	0.000
413	A	486	GLN	0	-0.010	0.004	62.592	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	487	ASP	-1	-0.848	-0.926	64.252	0.006	0.006	0.000	0.000	0.000	0.000
415	A	488	PRO	0	-0.002	-0.008	65.957	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	489	ILE	0	0.008	0.021	64.043	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	490	PHE	0	-0.022	-0.018	60.065	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	491	GLY	0	-0.014	0.007	64.326	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	492	ASN	0	-0.023	0.002	66.914	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	493	SER	0	-0.001	-0.018	66.442	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	494	ASP	-1	-0.813	-0.893	64.676	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	495	PHE	0	0.021	-0.005	59.933	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	496	GLN	0	-0.022	-0.023	61.611	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	497	SER	0	-0.044	-0.025	62.665	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	498	TYR	0	-0.021	-0.032	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	499	PHE	0	-0.008	-0.022	57.828	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	500	ASN	0	-0.016	-0.013	58.032	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	501	ASP	-1	-0.830	-0.897	58.244	-0.023	-0.023	0.000	0.000	0.000	0.000
429	A	502	LYS	1	0.757	0.888	50.226	0.017	0.017	0.000	0.000	0.000	0.000
430	A	503	THR	0	-0.063	-0.044	53.351	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	504	ILE	0	0.007	0.009	54.962	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	505	HIS	0	0.015	0.020	50.886	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	506	SER	0	-0.022	-0.015	51.524	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	507	LYS	1	0.903	0.938	53.305	0.031	0.031	0.000	0.000	0.000	0.000
435	A	508	GLY	0	-0.010	-0.007	55.636	0.001	0.001	0.000	0.000	0.000	0.000
436	A	509	SER	0	0.017	0.039	49.776	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	510	PRO	0	0.043	0.020	49.227	0.003	0.003	0.000	0.000	0.000	0.000
438	A	511	ILE	0	-0.021	-0.014	43.376	0.001	0.001	0.000	0.000	0.000	0.000
439	A	512	LEU	0	-0.047	-0.016	45.889	0.003	0.003	0.000	0.000	0.000	0.000
440	A	513	SER	0	-0.017	-0.022	45.856	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	514	PHE	0	0.070	0.040	44.515	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	515	ASP	-1	-0.822	-0.895	38.298	-0.066	-0.066	0.000	0.000	0.000	0.000
443	A	516	ILE	0	-0.090	-0.052	39.806	0.006	0.006	0.000	0.000	0.000	0.000
444	A	517	LEU	0	0.030	-0.006	35.989	0.008	0.008	0.000	0.000	0.000	0.000
445	A	518	PRO	0	0.004	0.015	31.386	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	519	GLY	0	0.106	0.074	32.885	0.006	0.006	0.000	0.000	0.000	0.000
447	A	520	PHE	0	0.007	-0.029	33.402	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	521	ASN	0	0.001	-0.010	36.807	0.008	0.008	0.000	0.000	0.000	0.000
449	A	522	LYS	1	0.844	0.905	33.507	0.135	0.135	0.000	0.000	0.000	0.000
450	A	523	ILE	0	-0.009	0.015	38.318	0.001	0.001	0.000	0.000	0.000	0.000
451	A	524	TYR	0	0.037	-0.011	40.461	0.004	0.004	0.000	0.000	0.000	0.000
452	A	525	LYS	1	0.860	0.920	40.729	0.061	0.061	0.000	0.000	0.000	0.000
453	A	526	ASN	0	-0.007	0.014	43.831	0.005	0.005	0.000	0.000	0.000	0.000
454	A	527	LYS	1	0.878	0.922	46.397	0.045	0.045	0.000	0.000	0.000	0.000
455	A	528	THR	0	0.001	0.006	49.618	0.004	0.004	0.000	0.000	0.000	0.000
456	A	529	ASN	0	-0.025	-0.019	44.456	0.004	0.004	0.000	0.000	0.000	0.000
457	A	530	PHE	0	0.019	0.019	44.890	0.004	0.004	0.000	0.000	0.000	0.000
458	A	531	TYR	0	0.018	-0.001	47.695	0.004	0.004	0.000	0.000	0.000	0.000
459	A	532	SER	0	-0.070	-0.039	48.276	0.003	0.003	0.000	0.000	0.000	0.000
460	A	533	LEU	0	-0.019	-0.005	44.524	0.002	0.002	0.000	0.000	0.000	0.000
461	A	534	LEU	0	-0.060	-0.023	48.473	0.004	0.004	0.000	0.000	0.000	0.000
462	A	535	ILE	0	-0.050	-0.021	49.963	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	536	GLU	-1	-0.740	-0.830	53.385	0.000	0.000	0.000	0.000	0.000	0.000
464	A	537	ARG	1	0.834	0.906	55.777	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLN)