FMO DATABASE

FMODB ID: 3Q16L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9595097.372727
FMO2-HF: Nuclear repulsion	9404853.950506
FMO2-HF: Total energy	-190243.422221
FMO2-MP2: Total energy	-190808.058103

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.
-5.064	-2.294	1.725	-1.453	-3.042	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 : 0.016 / q_NPA : -0.006

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	1.016	1.006	3.518	-6.274	-4.196	0.034	-0.888	-1.224	0.004
4	A	47	THR	0	-0.033	0.026	2.287	-0.994	-0.619	1.692	-0.523	-1.544	-0.002
5	A	48	TYR	0	0.045	0.002	4.582	-0.064	0.253	-0.001	-0.042	-0.274	0.000
6	A	49	TYR	0	0.027	0.006	6.496	0.097	0.097	0.000	0.000	0.000	0.000
7	A	50	THR	0	-0.040	-0.046	7.105	0.195	0.195	0.000	0.000	0.000	0.000
8	A	51	LYS	1	0.974	0.992	8.633	0.993	0.993	0.000	0.000	0.000	0.000
9	A	52	TYR	0	-0.026	-0.021	11.415	0.018	0.018	0.000	0.000	0.000	0.000
10	A	53	ILE	0	0.022	0.005	11.186	0.036	0.036	0.000	0.000	0.000	0.000
11	A	54	GLN	0	0.014	-0.005	13.088	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	55	TRP	0	0.009	0.008	15.427	0.011	0.011	0.000	0.000	0.000	0.000
13	A	56	CYS	0	-0.008	-0.011	17.084	0.016	0.016	0.000	0.000	0.000	0.000
14	A	57	GLN	0	-0.070	-0.036	16.819	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	58	LEU	0	-0.001	-0.001	18.505	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	59	ASN	0	0.054	0.032	21.356	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	60	GLN	0	-0.051	-0.034	23.108	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	61	ILE	0	-0.062	-0.026	21.710	0.015	0.015	0.000	0.000	0.000	0.000
19	A	62	ILE	0	-0.077	-0.039	18.073	0.053	0.053	0.000	0.000	0.000	0.000
20	A	63	PRO	0	0.019	0.013	22.684	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	64	THR	0	0.008	-0.008	20.466	0.031	0.031	0.000	0.000	0.000	0.000
22	A	65	PRO	0	-0.040	-0.014	18.506	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	66	GLU	-1	-0.880	-0.940	21.868	0.149	0.149	0.000	0.000	0.000	0.000
24	A	67	ASP	-1	-0.853	-0.910	22.658	0.414	0.414	0.000	0.000	0.000	0.000
25	A	68	ASN	0	-0.078	-0.052	18.611	0.072	0.072	0.000	0.000	0.000	0.000
26	A	69	SER	0	0.025	-0.001	18.862	0.035	0.035	0.000	0.000	0.000	0.000
27	A	70	VAL	0	-0.077	-0.031	16.462	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	71	ASN	0	0.000	0.010	12.873	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	72	SER	0	0.008	-0.001	13.891	0.138	0.138	0.000	0.000	0.000	0.000
30	A	73	VAL	0	-0.043	-0.024	11.251	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.056	0.050	14.242	0.030	0.030	0.000	0.000	0.000	0.000
32	A	75	TYR	0	-0.004	-0.043	11.624	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	76	LYS	1	0.941	0.953	17.132	-0.784	-0.784	0.000	0.000	0.000	0.000
34	A	77	ASP	-1	-0.845	-0.902	20.579	0.532	0.532	0.000	0.000	0.000	0.000
35	A	78	LEU	0	-0.095	-0.039	15.078	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	79	PRO	0	0.054	0.062	19.356	0.064	0.064	0.000	0.000	0.000	0.000
37	A	80	ILE	0	-0.048	-0.018	14.717	0.028	0.028	0.000	0.000	0.000	0.000
38	A	81	SER	0	0.099	0.052	18.852	0.013	0.013	0.000	0.000	0.000	0.000
39	A	82	ALA	0	-0.018	-0.015	19.333	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	83	GLU	-1	-0.831	-0.929	20.339	0.254	0.254	0.000	0.000	0.000	0.000
41	A	84	LEU	0	0.027	0.019	20.087	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.019	-0.012	14.937	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	86	HIS	0	-0.026	-0.004	17.658	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	87	TRP	0	-0.029	-0.024	19.855	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	88	PHE	0	0.026	0.020	12.539	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	89	LEU	0	-0.057	-0.027	13.983	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	90	LEU	0	-0.052	-0.034	17.395	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.753	-0.856	20.436	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	92	THR	0	-0.071	-0.028	16.021	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.078	-0.036	13.407	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	94	ILE	0	-0.049	-0.036	16.493	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	95	THR	0	-0.022	-0.034	19.624	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	96	ASP	-1	-0.935	-0.966	19.498	-0.473	-0.473	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.945	-0.965	21.708	-0.232	-0.232	0.000	0.000	0.000	0.000
55	A	107	GLU	-1	-0.863	-0.941	24.220	-0.400	-0.400	0.000	0.000	0.000	0.000
56	A	108	ASP	-1	-0.973	-0.994	27.069	-0.335	-0.335	0.000	0.000	0.000	0.000
57	A	109	LEU	0	0.005	-0.009	25.940	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	110	ASP	-1	-0.862	-0.918	23.196	-0.535	-0.535	0.000	0.000	0.000	0.000
59	A	111	GLU	-1	-0.932	-0.951	22.256	-0.382	-0.382	0.000	0.000	0.000	0.000
60	A	112	GLU	-1	-0.901	-0.957	22.473	-0.450	-0.450	0.000	0.000	0.000	0.000
61	A	113	GLU	-1	-0.950	-0.964	17.738	-0.911	-0.911	0.000	0.000	0.000	0.000
62	A	114	GLH	0	0.010	-0.018	18.120	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	115	ASN	0	0.010	0.006	17.867	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	116	SER	0	-0.061	-0.030	17.666	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	117	PHE	0	0.000	-0.001	10.730	-0.138	-0.138	0.000	0.000	0.000	0.000
66	A	118	LYS	1	0.873	0.964	13.519	0.319	0.319	0.000	0.000	0.000	0.000
67	A	119	ILE	0	0.032	0.009	14.601	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	120	ALA	0	-0.056	-0.028	11.631	0.002	0.002	0.000	0.000	0.000	0.000
69	A	121	THR	0	-0.037	-0.027	9.604	-0.255	-0.255	0.000	0.000	0.000	0.000
70	A	122	LEU	0	0.048	0.037	10.630	0.041	0.041	0.000	0.000	0.000	0.000
71	A	123	LYS	1	0.922	0.956	11.657	0.819	0.819	0.000	0.000	0.000	0.000
72	A	124	LYS	1	0.964	0.991	5.949	3.671	3.671	0.000	0.000	0.000	0.000
73	A	125	ILE	0	0.006	0.026	7.438	0.267	0.267	0.000	0.000	0.000	0.000
74	A	126	ILE	0	0.062	0.031	9.703	0.418	0.418	0.000	0.000	0.000	0.000
75	A	127	GLY	0	-0.036	-0.013	8.542	0.303	0.303	0.000	0.000	0.000	0.000
76	A	128	SER	0	-0.021	-0.047	5.998	0.704	0.704	0.000	0.000	0.000	0.000
77	A	129	LEU	0	0.004	0.021	7.473	0.685	0.685	0.000	0.000	0.000	0.000
78	A	130	ASN	0	-0.012	-0.010	11.134	0.113	0.113	0.000	0.000	0.000	0.000
79	A	131	PHE	0	-0.082	-0.034	6.458	0.704	0.704	0.000	0.000	0.000	0.000
80	A	132	LEU	0	0.039	0.005	9.080	0.111	0.111	0.000	0.000	0.000	0.000
81	A	133	SER	0	-0.006	-0.020	10.889	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	134	LYS	1	0.908	0.951	10.562	-2.242	-2.242	0.000	0.000	0.000	0.000
83	A	135	LEU	0	0.013	0.014	9.129	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	136	CYS	0	-0.022	-0.017	12.536	-0.246	-0.246	0.000	0.000	0.000	0.000
85	A	137	LYS	1	0.936	0.969	15.792	-1.161	-1.161	0.000	0.000	0.000	0.000
86	A	138	VAL	0	-0.027	-0.002	13.949	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	139	HIS	0	-0.090	-0.034	15.215	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	140	GLU	-1	-0.938	-0.972	18.954	0.630	0.630	0.000	0.000	0.000	0.000
89	A	141	ASN	0	-0.064	-0.030	18.672	-0.161	-0.161	0.000	0.000	0.000	0.000
90	A	142	PRO	0	0.000	0.006	21.130	0.026	0.026	0.000	0.000	0.000	0.000
91	A	143	ASN	0	-0.046	-0.024	22.389	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	144	ALA	0	0.115	0.054	17.390	0.004	0.004	0.000	0.000	0.000	0.000
93	A	145	ASN	0	-0.061	-0.012	18.149	0.147	0.147	0.000	0.000	0.000	0.000
94	A	146	ILE	0	0.047	0.014	15.287	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	147	ASP	-1	-0.825	-0.912	19.369	0.294	0.294	0.000	0.000	0.000	0.000
96	A	148	THR	0	0.010	-0.018	16.974	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	149	LYS	1	0.932	0.981	19.310	-0.228	-0.228	0.000	0.000	0.000	0.000
98	A	150	TYR	0	-0.008	-0.033	21.115	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	151	LEU	0	0.021	0.002	15.766	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	152	GLU	-1	-0.956	-0.986	18.340	0.138	0.138	0.000	0.000	0.000	0.000
101	A	153	SER	0	-0.045	-0.018	19.501	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	154	VAL	0	0.023	0.022	18.883	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	155	THR	0	-0.004	-0.005	16.208	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	156	LYS	1	0.867	0.933	18.601	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	157	LEU	0	-0.015	-0.003	21.782	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	158	HIS	0	0.015	0.015	19.658	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	159	THR	0	-0.051	-0.024	19.349	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	160	HIS	0	0.011	0.010	21.320	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	161	TRP	0	0.022	0.007	24.435	0.012	0.012	0.000	0.000	0.000	0.000
110	A	162	ILE	0	0.013	0.005	20.553	0.002	0.002	0.000	0.000	0.000	0.000
111	A	163	ASP	-1	-0.891	-0.952	22.722	-0.399	-0.399	0.000	0.000	0.000	0.000
112	A	164	SER	0	-0.107	-0.051	25.035	0.014	0.014	0.000	0.000	0.000	0.000
113	A	165	GLN	0	0.004	-0.016	26.534	0.010	0.010	0.000	0.000	0.000	0.000
114	A	166	LYS	1	0.784	0.890	23.633	0.459	0.459	0.000	0.000	0.000	0.000
115	A	167	ALA	0	-0.076	-0.039	27.141	0.004	0.004	0.000	0.000	0.000	0.000
116	A	168	ILE	0	-0.059	0.004	30.125	0.013	0.013	0.000	0.000	0.000	0.000
117	A	182	CYS	0	-0.020	-0.012	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	183	PRO	0	0.008	0.030	36.738	0.005	0.005	0.000	0.000	0.000	0.000
119	A	184	PRO	0	0.043	-0.003	37.980	0.007	0.007	0.000	0.000	0.000	0.000
120	A	185	LEU	0	0.037	0.027	37.930	0.006	0.006	0.000	0.000	0.000	0.000
121	A	186	LEU	0	0.053	0.020	40.716	0.006	0.006	0.000	0.000	0.000	0.000
122	A	187	LYS	1	0.907	0.968	42.583	0.107	0.107	0.000	0.000	0.000	0.000
123	A	188	VAL	0	0.018	0.001	44.338	0.005	0.005	0.000	0.000	0.000	0.000
124	A	189	SER	0	0.013	-0.005	43.807	0.007	0.007	0.000	0.000	0.000	0.000
125	A	190	LEU	0	-0.007	0.007	46.517	0.005	0.005	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.037	-0.048	48.500	0.006	0.006	0.000	0.000	0.000	0.000
127	A	192	LEU	0	-0.071	-0.026	49.429	0.004	0.004	0.000	0.000	0.000	0.000
128	A	193	TRP	0	0.018	0.011	48.355	0.005	0.005	0.000	0.000	0.000	0.000
129	A	194	ASN	0	0.036	0.031	52.537	0.004	0.004	0.000	0.000	0.000	0.000
130	A	195	PRO	0	0.007	0.013	55.058	0.002	0.002	0.000	0.000	0.000	0.000
131	A	196	GLU	-1	-0.944	-0.969	58.479	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	197	THR	0	-0.033	-0.007	55.255	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	198	ASN	0	0.046	0.020	58.319	0.003	0.003	0.000	0.000	0.000	0.000
134	A	199	HIS	0	-0.068	-0.027	58.229	0.002	0.002	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.021	0.011	53.468	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	201	SER	0	-0.002	-0.042	56.807	0.002	0.002	0.000	0.000	0.000	0.000
137	A	202	GLU	-1	-0.820	-0.910	59.014	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	203	LYS	1	0.889	0.957	59.580	0.031	0.031	0.000	0.000	0.000	0.000
139	A	204	PHE	0	-0.081	-0.072	56.291	0.003	0.003	0.000	0.000	0.000	0.000
140	A	205	PHE	0	-0.031	-0.016	52.257	0.000	0.000	0.000	0.000	0.000	0.000
141	A	206	LYS	1	1.015	1.032	57.875	0.026	0.026	0.000	0.000	0.000	0.000
142	A	207	THR	0	0.020	0.024	60.023	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	208	CYS	0	0.036	0.030	57.146	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	209	SER	0	0.029	0.025	55.871	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	210	GLU	-1	-0.958	-0.997	55.424	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	211	LYS	1	0.821	0.903	53.588	0.049	0.049	0.000	0.000	0.000	0.000
147	A	212	LEU	0	0.040	0.016	51.465	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	213	ARG	1	0.892	0.959	50.575	0.022	0.022	0.000	0.000	0.000	0.000
149	A	214	PHE	0	-0.028	-0.027	46.771	0.002	0.002	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.009	0.001	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	216	VAL	0	0.065	0.036	45.875	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	217	ASP	-1	-0.759	-0.818	44.987	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	218	PHE	0	0.005	0.009	41.757	0.000	0.000	0.000	0.000	0.000	0.000
154	A	219	GLN	0	0.013	0.009	41.577	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	220	LEU	0	0.008	0.006	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	221	ARG	1	0.802	0.902	35.202	0.062	0.062	0.000	0.000	0.000	0.000
157	A	222	SER	0	-0.064	-0.056	37.535	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	223	TYR	0	-0.032	-0.022	35.890	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	224	LEU	0	-0.005	-0.012	35.054	0.002	0.002	0.000	0.000	0.000	0.000
160	A	225	ASN	0	-0.038	-0.027	32.734	0.002	0.002	0.000	0.000	0.000	0.000
161	A	226	LEU	0	0.026	0.019	35.238	0.010	0.010	0.000	0.000	0.000	0.000
162	A	227	SER	0	-0.052	-0.035	38.002	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	228	PHE	0	0.046	0.000	40.016	0.000	0.000	0.000	0.000	0.000	0.000
164	A	229	GLU	-1	-0.890	-0.953	43.191	0.032	0.032	0.000	0.000	0.000	0.000
165	A	230	GLU	-1	-0.914	-0.942	37.620	0.024	0.024	0.000	0.000	0.000	0.000
166	A	231	ARG	1	0.785	0.872	41.023	0.028	0.028	0.000	0.000	0.000	0.000
167	A	232	SER	0	-0.059	-0.028	43.603	0.002	0.002	0.000	0.000	0.000	0.000
168	A	233	LYS	1	0.890	0.933	44.231	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	234	ILE	0	-0.009	0.016	42.168	0.003	0.003	0.000	0.000	0.000	0.000
170	A	235	ARG	1	0.885	0.953	46.143	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	236	PHE	0	0.002	-0.009	48.177	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	237	GLY	0	0.039	0.029	49.301	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	238	SER	0	-0.067	-0.037	44.358	0.003	0.003	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.009	-0.005	43.020	0.002	0.002	0.000	0.000	0.000	0.000
175	A	240	LYS	1	0.886	0.960	43.345	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	241	LEU	0	0.021	0.019	42.836	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	242	GLY	0	-0.019	0.003	39.351	0.007	0.007	0.000	0.000	0.000	0.000
178	A	243	LYS	1	0.849	0.907	39.342	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	244	ARG	1	0.925	0.965	33.953	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	245	ASP	-1	-0.877	-0.946	35.855	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	246	ARG	1	0.957	0.964	37.914	0.016	0.016	0.000	0.000	0.000	0.000
182	A	247	ASP	-1	-0.806	-0.879	39.638	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	248	ALA	0	-0.043	-0.013	37.454	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	249	ILE	0	-0.013	0.001	39.527	0.007	0.007	0.000	0.000	0.000	0.000
185	A	250	ILE	0	0.007	-0.008	36.819	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	251	TYR	0	0.004	0.002	38.945	0.004	0.004	0.000	0.000	0.000	0.000
187	A	252	HIS	0	0.075	0.049	38.310	0.010	0.010	0.000	0.000	0.000	0.000
188	A	253	LYS	1	0.924	0.969	37.863	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	254	VAL	0	0.003	-0.006	38.032	0.007	0.007	0.000	0.000	0.000	0.000
190	A	255	THR	0	-0.049	-0.025	37.934	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	256	HIS	0	0.000	-0.021	39.315	0.013	0.013	0.000	0.000	0.000	0.000
192	A	257	SER	0	-0.072	-0.039	37.377	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	258	ALA	0	0.007	-0.012	35.599	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	259	GLU	-1	-0.816	-0.872	35.506	0.149	0.149	0.000	0.000	0.000	0.000
195	A	260	LYS	1	0.779	0.873	31.838	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	261	LYS	1	0.859	0.929	30.917	-0.202	-0.202	0.000	0.000	0.000	0.000
197	A	262	ASP	-1	-0.776	-0.877	35.368	0.145	0.145	0.000	0.000	0.000	0.000
198	A	263	THR	0	-0.009	-0.013	38.979	0.004	0.004	0.000	0.000	0.000	0.000
199	A	264	PRO	0	-0.022	-0.006	35.215	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	265	GLY	0	0.015	0.008	35.673	0.004	0.004	0.000	0.000	0.000	0.000
201	A	266	HIS	0	-0.031	0.001	32.927	0.007	0.007	0.000	0.000	0.000	0.000
202	A	267	HIS	1	0.773	0.855	34.302	-0.115	-0.115	0.000	0.000	0.000	0.000
203	A	268	GLN	0	-0.004	0.005	32.527	0.007	0.007	0.000	0.000	0.000	0.000
204	A	269	LEU	0	-0.012	0.001	33.493	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	270	LEU	0	-0.041	-0.008	33.606	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	271	ALA	0	0.044	0.012	34.951	0.004	0.004	0.000	0.000	0.000	0.000
207	A	272	LEU	0	-0.026	0.006	36.485	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	273	LEU	0	-0.004	-0.002	34.248	0.003	0.003	0.000	0.000	0.000	0.000
209	A	274	PRO	0	0.061	0.028	38.608	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	275	GLN	0	-0.068	-0.067	36.574	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	276	ASP	-1	-0.765	-0.865	40.122	-0.102	-0.102	0.000	0.000	0.000	0.000
212	A	277	CYS	0	-0.060	-0.009	41.722	0.006	0.006	0.000	0.000	0.000	0.000
213	A	278	PRO	0	0.043	0.017	43.709	0.003	0.003	0.000	0.000	0.000	0.000
214	A	279	PHE	0	0.005	-0.014	46.583	0.003	0.003	0.000	0.000	0.000	0.000
215	A	280	ILE	0	-0.006	-0.010	39.748	0.003	0.003	0.000	0.000	0.000	0.000
216	A	281	CYM	-1	-0.838	-0.787	42.372	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	282	PRO	0	0.037	0.020	40.523	0.005	0.005	0.000	0.000	0.000	0.000
218	A	283	GLN	0	-0.042	-0.033	41.553	0.006	0.006	0.000	0.000	0.000	0.000
219	A	284	THR	0	0.084	-0.029	45.608	0.005	0.005	0.000	0.000	0.000	0.000
220	A	285	THR	0	-0.039	-0.020	46.570	0.003	0.003	0.000	0.000	0.000	0.000
221	A	286	LEU	0	-0.022	-0.014	46.753	0.004	0.004	0.000	0.000	0.000	0.000
222	A	287	ALA	0	0.030	0.022	49.011	0.004	0.004	0.000	0.000	0.000	0.000
223	A	288	ALA	0	0.047	0.025	51.548	0.003	0.003	0.000	0.000	0.000	0.000
224	A	289	TYR	0	-0.016	-0.007	51.707	0.004	0.004	0.000	0.000	0.000	0.000
225	A	290	LEU	0	-0.044	-0.030	51.193	0.003	0.003	0.000	0.000	0.000	0.000
226	A	291	TYR	0	0.052	0.039	54.749	0.002	0.002	0.000	0.000	0.000	0.000
227	A	292	LEU	0	-0.004	-0.008	56.798	0.002	0.002	0.000	0.000	0.000	0.000
228	A	293	ARG	1	0.783	0.924	53.296	0.011	0.011	0.000	0.000	0.000	0.000
229	A	294	PHE	0	0.011	-0.014	55.297	0.003	0.003	0.000	0.000	0.000	0.000
230	A	295	TYR	0	-0.032	-0.038	59.218	0.001	0.001	0.000	0.000	0.000	0.000
231	A	296	GLY	0	-0.030	0.012	62.019	0.000	0.000	0.000	0.000	0.000	0.000
232	A	297	ILE	0	-0.030	-0.012	62.947	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	298	PRO	0	0.089	0.062	65.273	0.001	0.001	0.000	0.000	0.000	0.000
234	A	299	SER	0	-0.025	-0.023	68.224	0.001	0.001	0.000	0.000	0.000	0.000
235	A	300	VAL	0	-0.079	-0.032	67.645	0.001	0.001	0.000	0.000	0.000	0.000
236	A	301	SER	0	-0.057	-0.032	65.741	0.001	0.001	0.000	0.000	0.000	0.000
237	A	302	LYS	1	1.004	0.997	66.873	0.008	0.008	0.000	0.000	0.000	0.000
238	A	303	GLY	0	0.048	0.016	63.553	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	304	ASP	-1	-0.911	-0.965	60.149	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	305	GLY	0	-0.036	-0.006	62.948	0.002	0.002	0.000	0.000	0.000	0.000
241	A	306	PHE	0	0.001	-0.006	56.782	0.000	0.000	0.000	0.000	0.000	0.000
242	A	307	PRO	0	-0.006	-0.002	56.394	0.002	0.002	0.000	0.000	0.000	0.000
243	A	308	ASN	0	0.014	-0.010	59.672	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	309	LEU	0	0.016	0.005	56.671	0.002	0.002	0.000	0.000	0.000	0.000
245	A	310	ASN	0	0.039	0.019	59.988	0.003	0.003	0.000	0.000	0.000	0.000
246	A	311	ALA	0	-0.043	-0.011	62.219	0.002	0.002	0.000	0.000	0.000	0.000
247	A	312	ASP	-1	-0.804	-0.858	55.812	0.024	0.024	0.000	0.000	0.000	0.000
248	A	313	GLU	-1	-0.896	-0.936	58.343	0.032	0.032	0.000	0.000	0.000	0.000
249	A	314	ASN	0	-0.035	-0.031	53.553	0.001	0.001	0.000	0.000	0.000	0.000
250	A	315	GLY	0	-0.049	-0.020	52.518	0.003	0.003	0.000	0.000	0.000	0.000
251	A	316	SER	0	0.006	0.004	53.508	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	317	LEU	0	0.030	0.036	56.247	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	318	LEU	0	-0.004	-0.020	52.300	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	319	GLN	0	-0.068	-0.050	47.994	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	320	ASP	-1	-0.891	-0.933	51.907	0.026	0.026	0.000	0.000	0.000	0.000
256	A	321	ILE	0	-0.051	-0.014	53.752	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	322	PRO	0	-0.086	-0.022	51.320	0.000	0.000	0.000	0.000	0.000	0.000
258	A	323	ILE	0	0.063	0.004	46.743	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	324	LEU	0	-0.035	-0.016	48.465	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	325	ARG	1	0.893	0.938	51.852	0.014	0.014	0.000	0.000	0.000	0.000
261	A	326	GLY	0	-0.025	-0.030	55.443	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	327	LYS	1	0.923	0.952	56.698	0.010	0.010	0.000	0.000	0.000	0.000
263	A	328	SER	0	0.037	0.030	59.365	0.000	0.000	0.000	0.000	0.000	0.000
264	A	329	LEU	0	0.052	0.002	58.723	0.000	0.000	0.000	0.000	0.000	0.000
265	A	330	THR	0	0.039	0.016	57.601	0.000	0.000	0.000	0.000	0.000	0.000
266	A	331	THR	0	-0.037	0.015	54.954	0.001	0.001	0.000	0.000	0.000	0.000
267	A	332	TYR	0	0.040	0.006	46.694	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	333	PRO	0	-0.065	-0.034	51.777	0.001	0.001	0.000	0.000	0.000	0.000
269	A	334	ARG	1	0.982	0.993	51.932	0.002	0.002	0.000	0.000	0.000	0.000
270	A	335	GLU	-1	-0.740	-0.850	47.062	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	336	GLU	-1	-0.903	-0.969	50.628	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	337	THR	0	-0.084	-0.047	53.014	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	338	PHE	0	0.081	0.035	48.881	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	339	SER	0	0.032	0.034	48.962	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	340	ASN	0	-0.023	-0.014	50.019	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	341	TYR	0	-0.008	0.017	50.923	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	342	TYR	0	-0.005	-0.038	43.905	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.042	-0.008	48.566	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	344	THR	0	-0.055	-0.032	50.031	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	345	VAL	0	0.024	0.022	47.746	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	346	PHE	0	-0.008	-0.019	42.366	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	347	ARG	1	0.886	0.956	47.817	0.051	0.051	0.000	0.000	0.000	0.000
283	A	348	TYR	0	-0.076	-0.068	50.816	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	349	CYS	0	0.000	-0.001	47.169	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	350	HIS	0	-0.024	-0.012	47.679	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	351	LEU	0	-0.007	0.011	42.381	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	352	PRO	0	0.002	-0.001	40.836	0.007	0.007	0.000	0.000	0.000	0.000
288	A	353	TYR	0	0.055	0.019	42.498	0.002	0.002	0.000	0.000	0.000	0.000
289	A	354	LYS	1	0.928	0.955	38.333	0.090	0.090	0.000	0.000	0.000	0.000
290	A	355	ARG	1	0.904	0.938	41.403	0.019	0.019	0.000	0.000	0.000	0.000
291	A	356	ARG	1	0.974	0.967	37.109	0.061	0.061	0.000	0.000	0.000	0.000
292	A	357	GLU	-1	-0.931	-0.967	36.641	-0.087	-0.087	0.000	0.000	0.000	0.000
293	A	358	TYR	0	0.076	0.043	38.301	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	359	PHE	0	-0.041	-0.006	41.061	0.004	0.004	0.000	0.000	0.000	0.000
295	A	360	ASN	0	0.009	0.014	38.509	0.007	0.007	0.000	0.000	0.000	0.000
296	A	361	LYS	1	0.988	0.982	35.157	-0.043	-0.043	0.000	0.000	0.000	0.000
297	A	362	CYS	0	-0.023	0.019	32.803	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	363	ASN	0	-0.003	0.006	27.178	0.019	0.019	0.000	0.000	0.000	0.000
299	A	364	LEU	0	0.026	0.014	25.578	0.011	0.011	0.000	0.000	0.000	0.000
300	A	365	VAL	0	-0.004	0.002	28.553	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	366	TYR	0	0.087	0.038	28.700	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	367	PRO	0	0.011	0.016	26.648	0.010	0.010	0.000	0.000	0.000	0.000
303	A	368	THR	0	-0.034	-0.024	28.773	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	369	TRP	0	0.017	-0.001	26.506	0.020	0.020	0.000	0.000	0.000	0.000
305	A	370	ASP	-1	-0.765	-0.884	30.100	0.206	0.206	0.000	0.000	0.000	0.000
306	A	371	GLU	-1	-0.832	-0.919	32.252	0.120	0.120	0.000	0.000	0.000	0.000
307	A	372	ASP	-1	-0.858	-0.925	31.775	0.239	0.239	0.000	0.000	0.000	0.000
308	A	373	THR	0	0.022	0.015	27.238	0.002	0.002	0.000	0.000	0.000	0.000
309	A	374	PHE	0	-0.056	-0.033	30.483	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	375	ARG	1	0.901	0.943	32.519	-0.122	-0.122	0.000	0.000	0.000	0.000
311	A	376	THR	0	-0.010	0.000	31.041	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	377	PHE	0	0.008	-0.002	25.164	0.002	0.002	0.000	0.000	0.000	0.000
313	A	378	PHE	0	-0.032	-0.025	29.207	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	379	ASN	0	-0.050	-0.026	32.580	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	380	GLU	-1	-0.912	-0.979	33.327	0.076	0.076	0.000	0.000	0.000	0.000
316	A	381	GLU	-1	-0.887	-0.926	34.266	0.120	0.120	0.000	0.000	0.000	0.000
317	A	382	ASN	0	-0.060	-0.010	33.205	0.003	0.003	0.000	0.000	0.000	0.000
318	A	383	HIS	1	0.815	0.908	29.528	-0.170	-0.170	0.000	0.000	0.000	0.000
319	A	384	GLY	0	0.065	0.028	31.207	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	385	ASN	0	0.005	0.003	28.885	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	386	TRP	0	-0.076	-0.012	26.159	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	387	LEU	0	0.017	0.008	26.046	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	388	GLU	-1	-0.896	-0.931	25.592	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	389	GLN	0	0.021	-0.011	27.544	0.028	0.028	0.000	0.000	0.000	0.000
325	A	390	PRO	0	0.026	0.014	27.163	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	391	GLU	-1	-0.844	-0.924	28.166	0.007	0.007	0.000	0.000	0.000	0.000
327	A	392	ALA	0	-0.045	-0.023	30.051	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	393	PHE	0	0.012	0.016	24.162	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	394	ALA	0	0.047	0.036	24.613	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	395	PHE	0	-0.044	-0.049	23.897	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	396	PRO	0	0.002	0.034	28.978	0.012	0.012	0.000	0.000	0.000	0.000
332	A	397	ASP	-1	-0.755	-0.899	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	398	LYS	1	0.864	0.930	31.830	-0.058	-0.058	0.000	0.000	0.000	0.000
334	A	399	ILE	0	-0.058	-0.016	30.591	0.008	0.008	0.000	0.000	0.000	0.000
335	A	400	PRO	0	-0.006	0.015	25.471	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	401	PHE	0	0.059	0.009	25.546	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	402	ASP	-1	-0.691	-0.843	22.556	-0.108	-0.108	0.000	0.000	0.000	0.000
338	A	403	PHE	0	-0.009	-0.017	24.182	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	404	LYS	1	0.920	0.982	27.887	0.046	0.046	0.000	0.000	0.000	0.000
340	A	405	LYS	1	0.919	0.976	28.422	0.124	0.124	0.000	0.000	0.000	0.000
341	A	406	ILE	0	0.044	0.037	24.641	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	407	MET	0	-0.086	-0.033	29.166	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	408	ASN	0	-0.062	-0.040	31.632	0.008	0.008	0.000	0.000	0.000	0.000
344	A	409	PHE	0	-0.051	-0.029	32.381	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	410	LYS	1	0.866	0.923	31.564	0.103	0.103	0.000	0.000	0.000	0.000
346	A	411	SER	0	0.048	0.024	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	412	PRO	0	-0.041	-0.024	24.036	0.018	0.018	0.000	0.000	0.000	0.000
348	A	413	TYR	0	-0.057	-0.083	21.568	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	414	THR	0	0.058	0.059	24.481	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	423	ASP	-1	-0.815	-0.940	44.880	-0.067	-0.067	0.000	0.000	0.000	0.000
351	A	424	PRO	0	-0.026	-0.005	46.554	0.002	0.002	0.000	0.000	0.000	0.000
352	A	425	PHE	0	-0.013	-0.014	48.902	0.002	0.002	0.000	0.000	0.000	0.000
353	A	426	PRO	0	0.074	0.037	50.511	0.001	0.001	0.000	0.000	0.000	0.000
354	A	427	PRO	0	-0.043	-0.007	51.528	0.001	0.001	0.000	0.000	0.000	0.000
355	A	428	PRO	0	0.042	0.025	54.713	0.002	0.002	0.000	0.000	0.000	0.000
356	A	429	LYS	1	0.973	0.968	57.777	0.022	0.022	0.000	0.000	0.000	0.000
357	A	430	ASP	-1	-0.878	-0.940	58.699	-0.027	-0.027	0.000	0.000	0.000	0.000
358	A	431	LEU	0	-0.028	-0.006	58.983	0.001	0.001	0.000	0.000	0.000	0.000
359	A	432	LEU	0	-0.035	-0.013	54.295	0.002	0.002	0.000	0.000	0.000	0.000
360	A	433	VAL	0	-0.048	-0.031	58.252	0.002	0.002	0.000	0.000	0.000	0.000
361	A	434	GLN	0	-0.041	-0.023	61.187	0.002	0.002	0.000	0.000	0.000	0.000
362	A	435	ILE	0	-0.030	-0.001	56.428	0.000	0.000	0.000	0.000	0.000	0.000
363	A	436	PHE	0	-0.011	-0.020	55.130	0.000	0.000	0.000	0.000	0.000	0.000
364	A	437	PRO	0	0.047	0.046	59.452	0.001	0.001	0.000	0.000	0.000	0.000
365	A	438	GLU	-1	-0.778	-0.905	60.815	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	439	ILE	0	-0.003	0.008	55.096	0.002	0.002	0.000	0.000	0.000	0.000
367	A	440	ASP	-1	-0.815	-0.923	58.654	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	441	GLU	-1	-0.967	-0.995	60.769	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	442	TYR	0	0.041	0.013	59.895	0.003	0.003	0.000	0.000	0.000	0.000
370	A	443	LYS	1	0.795	0.910	56.014	0.013	0.013	0.000	0.000	0.000	0.000
371	A	444	ARG	1	0.887	0.959	60.352	0.008	0.008	0.000	0.000	0.000	0.000
372	A	445	HIS	0	-0.021	0.003	63.974	0.001	0.001	0.000	0.000	0.000	0.000
373	A	446	ASP	-1	-0.821	-0.900	64.123	0.015	0.015	0.000	0.000	0.000	0.000
374	A	447	TYR	0	-0.057	-0.041	54.790	0.002	0.002	0.000	0.000	0.000	0.000
375	A	448	GLU	-1	-0.976	-1.013	59.349	0.021	0.021	0.000	0.000	0.000	0.000
376	A	449	GLY	0	0.017	0.035	59.947	0.002	0.002	0.000	0.000	0.000	0.000
377	A	450	LEU	0	-0.075	-0.024	58.099	0.001	0.001	0.000	0.000	0.000	0.000
378	A	451	SER	0	-0.004	-0.041	55.338	0.001	0.001	0.000	0.000	0.000	0.000
379	A	452	GLN	0	0.001	-0.025	50.149	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	453	ASN	0	-0.039	-0.026	50.521	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	454	SER	0	0.050	0.020	52.068	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	455	ARG	1	0.889	0.954	53.386	-0.023	-0.023	0.000	0.000	0.000	0.000
383	A	456	ASP	-1	-0.810	-0.897	48.375	0.018	0.018	0.000	0.000	0.000	0.000
384	A	457	PHE	0	-0.020	-0.021	49.595	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	458	LEU	0	-0.017	0.001	51.469	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	459	ASP	-1	-0.873	-0.940	49.017	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	460	LEU	0	-0.051	-0.031	46.171	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	461	MET	0	-0.049	-0.023	48.866	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	462	GLU	-1	-0.878	-0.929	51.297	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	463	VAL	0	0.026	0.020	45.314	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	464	LEU	0	-0.089	-0.052	47.121	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	465	ARG	1	0.795	0.886	49.575	0.018	0.018	0.000	0.000	0.000	0.000
393	A	466	GLU	-1	-0.904	-0.960	48.401	-0.052	-0.052	0.000	0.000	0.000	0.000
394	A	467	ARG	1	0.877	0.930	43.512	0.048	0.048	0.000	0.000	0.000	0.000
395	A	468	PHE	0	-0.026	-0.018	48.854	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	469	LEU	0	-0.014	-0.011	51.615	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	470	SER	0	0.066	0.026	49.455	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	471	ASN	0	-0.007	-0.020	46.423	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	472	LEU	0	-0.012	0.012	50.762	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	473	PRO	0	0.019	0.018	53.294	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	474	TRP	0	-0.001	-0.010	49.188	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	475	ILE	0	-0.013	-0.013	51.023	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	476	TYR	0	0.036	0.024	53.721	0.001	0.001	0.000	0.000	0.000	0.000
404	A	477	LYS	1	0.913	0.967	52.473	0.082	0.082	0.000	0.000	0.000	0.000
405	A	478	PHE	0	-0.073	-0.039	49.980	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	479	PHE	0	-0.039	-0.025	52.091	0.000	0.000	0.000	0.000	0.000	0.000
407	A	480	PRO	0	0.049	0.025	57.473	0.003	0.003	0.000	0.000	0.000	0.000
408	A	481	ASN	0	-0.026	-0.017	60.554	0.004	0.004	0.000	0.000	0.000	0.000
409	A	482	HIS	0	0.023	0.024	55.240	0.003	0.003	0.000	0.000	0.000	0.000
410	A	483	ASP	-1	-0.765	-0.919	59.793	-0.034	-0.034	0.000	0.000	0.000	0.000
411	A	484	ILE	0	-0.045	-0.030	56.437	0.002	0.002	0.000	0.000	0.000	0.000
412	A	485	PHE	0	-0.062	-0.029	56.860	0.001	0.001	0.000	0.000	0.000	0.000
413	A	486	GLN	0	-0.003	-0.001	62.188	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	487	ASP	-1	-0.894	-0.942	64.369	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	488	PRO	0	0.019	-0.011	65.946	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	489	ILE	0	0.028	0.025	63.603	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	490	PHE	0	-0.032	-0.012	59.973	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	491	GLY	0	-0.019	0.014	64.193	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	492	ASN	0	-0.032	-0.012	67.022	0.000	0.000	0.000	0.000	0.000	0.000
420	A	493	SER	0	0.036	-0.006	66.273	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	494	ASP	-1	-0.822	-0.893	64.218	-0.034	-0.034	0.000	0.000	0.000	0.000
422	A	495	PHE	0	0.002	-0.017	59.721	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	496	GLN	0	-0.069	-0.042	61.266	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	497	SER	0	0.035	0.013	62.130	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	498	TYR	0	-0.001	0.011	53.216	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	499	PHE	0	-0.014	-0.026	57.545	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	500	ASN	0	-0.022	-0.004	57.704	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	501	ASP	-1	-0.896	-0.952	58.201	-0.057	-0.057	0.000	0.000	0.000	0.000
429	A	502	LYS	1	0.763	0.902	49.650	0.062	0.062	0.000	0.000	0.000	0.000
430	A	503	THR	0	-0.056	-0.047	53.274	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	504	ILE	0	0.016	0.007	54.758	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	505	HIS	0	-0.037	-0.017	50.326	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	506	SER	0	-0.019	-0.004	51.051	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	507	LYS	1	0.942	0.968	53.065	0.068	0.068	0.000	0.000	0.000	0.000
435	A	508	GLY	0	-0.026	-0.014	55.914	0.000	0.000	0.000	0.000	0.000	0.000
436	A	509	SER	0	0.007	0.019	49.428	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	510	PRO	0	0.042	0.014	49.089	0.003	0.003	0.000	0.000	0.000	0.000
438	A	511	ILE	0	-0.025	-0.015	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	512	LEU	0	-0.072	-0.042	45.976	0.007	0.007	0.000	0.000	0.000	0.000
440	A	513	SER	0	-0.027	-0.018	45.638	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	514	PHE	0	0.054	0.031	44.112	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	515	ASP	-1	-0.933	-0.983	38.844	-0.148	-0.148	0.000	0.000	0.000	0.000
443	A	516	ILE	0	-0.059	-0.055	39.648	0.008	0.008	0.000	0.000	0.000	0.000
444	A	517	LEU	0	0.019	0.002	35.845	0.005	0.005	0.000	0.000	0.000	0.000
445	A	518	PRO	0	-0.008	0.002	31.483	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	519	GLY	0	0.112	0.065	32.553	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	520	PHE	0	0.000	-0.020	33.147	0.002	0.002	0.000	0.000	0.000	0.000
448	A	521	ASN	0	0.040	0.021	36.178	0.017	0.017	0.000	0.000	0.000	0.000
449	A	522	LYS	1	0.982	0.991	33.097	0.265	0.265	0.000	0.000	0.000	0.000
450	A	523	ILE	0	0.024	0.018	38.255	0.008	0.008	0.000	0.000	0.000	0.000
451	A	524	TYR	0	0.060	0.009	40.416	0.007	0.007	0.000	0.000	0.000	0.000
452	A	525	LYS	1	0.914	0.983	40.456	0.142	0.142	0.000	0.000	0.000	0.000
453	A	526	ASN	0	0.004	0.023	43.682	0.011	0.011	0.000	0.000	0.000	0.000
454	A	527	LYS	1	0.905	0.957	46.183	0.098	0.098	0.000	0.000	0.000	0.000
455	A	528	THR	0	0.000	0.008	49.457	0.005	0.005	0.000	0.000	0.000	0.000
456	A	529	ASN	0	-0.020	-0.022	44.267	0.006	0.006	0.000	0.000	0.000	0.000
457	A	530	PHE	0	-0.002	0.004	44.578	0.001	0.001	0.000	0.000	0.000	0.000
458	A	531	TYR	0	0.012	-0.017	47.240	0.004	0.004	0.000	0.000	0.000	0.000
459	A	532	SER	0	-0.060	-0.009	48.325	0.003	0.003	0.000	0.000	0.000	0.000
460	A	533	LEU	0	-0.029	-0.017	44.276	0.000	0.000	0.000	0.000	0.000	0.000
461	A	534	LEU	0	-0.073	-0.028	48.365	0.003	0.003	0.000	0.000	0.000	0.000
462	A	535	ILE	0	-0.050	-0.020	50.008	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	536	GLU	-1	-0.753	-0.845	53.212	-0.058	-0.058	0.000	0.000	0.000	0.000
464	A	537	ARG	1	0.964	0.984	55.160	0.064	0.064	0.000	0.000	0.000	0.000

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