FMO DATABASE

FMODB ID: L7J69

Calculation Name: 3I6U-A-Xray372

Preferred Name: Serine/threonine-protein kinase Chk2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3I6U

Chain ID: A

ChEMBL ID: CHEMBL2527

UniProt ID: O96017

Base Structure: X-ray

Registration Date: 2023-09-26

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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6282222.323972
FMO2-HF: Nuclear repulsion	6123441.502195
FMO2-HF: Total energy	-158780.821777
FMO2-MP2: Total energy	-159245.242015

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:89:THR)

Summations of interaction energy for fragment #1(A:89:THR)

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.
-1.558	-0.062	-0.006	-0.647	-0.841	0.002

Interaction energy analysis for fragmet #1(A:89:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.024

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	91	ALA	0	0.030	0.015	3.704	-1.642	-0.190	-0.005	-0.642	-0.804	0.002
4	A	92	PRO	0	-0.003	0.001	6.599	0.263	0.263	0.000	0.000	0.000	0.000
5	A	93	TRP	0	-0.017	-0.018	8.764	0.005	0.005	0.000	0.000	0.000	0.000
6	A	94	ALA	0	0.007	-0.010	12.062	0.025	0.025	0.000	0.000	0.000	0.000
7	A	95	ARG	1	0.927	0.989	12.931	0.156	0.156	0.000	0.000	0.000	0.000
8	A	96	LEU	0	-0.032	-0.019	15.180	0.019	0.019	0.000	0.000	0.000	0.000
9	A	97	TRP	0	0.010	-0.017	17.525	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	98	ALA	0	-0.010	0.008	20.281	0.009	0.009	0.000	0.000	0.000	0.000
11	A	99	LEU	0	-0.047	-0.029	22.424	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	100	GLN	0	-0.094	-0.053	26.054	0.001	0.001	0.000	0.000	0.000	0.000
13	A	101	ASP	-1	-0.882	-0.938	25.752	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	102	GLY	0	-0.006	-0.010	25.534	0.003	0.003	0.000	0.000	0.000	0.000
15	A	103	PHE	0	-0.037	-0.028	22.655	0.006	0.006	0.000	0.000	0.000	0.000
16	A	104	ALA	0	0.028	0.026	17.667	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	105	ASN	0	0.056	0.033	16.675	0.019	0.019	0.000	0.000	0.000	0.000
18	A	106	LEU	0	-0.016	0.001	12.731	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	107	GLU	-1	-0.914	-0.959	10.139	-0.287	-0.287	0.000	0.000	0.000	0.000
20	A	108	CYS	0	-0.077	-0.029	10.010	0.017	0.017	0.000	0.000	0.000	0.000
21	A	109	VAL	0	0.055	0.017	4.644	-0.078	-0.034	-0.001	-0.005	-0.037	0.000
22	A	110	ASN	0	-0.021	-0.023	8.044	0.230	0.230	0.000	0.000	0.000	0.000
23	A	111	ASP	-1	-0.801	-0.914	10.008	0.122	0.122	0.000	0.000	0.000	0.000
24	A	112	ASN	0	-0.025	-0.018	12.371	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	113	TYR	0	0.044	0.048	9.991	0.041	0.041	0.000	0.000	0.000	0.000
26	A	114	TRP	0	-0.003	0.003	16.531	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	115	PHE	0	0.006	0.003	17.475	0.002	0.002	0.000	0.000	0.000	0.000
28	A	116	GLY	0	0.032	-0.014	21.526	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	117	ARG	1	0.860	0.954	23.771	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	118	ASP	-1	-0.909	-0.967	24.618	0.043	0.043	0.000	0.000	0.000	0.000
31	A	119	LYS	1	1.008	0.993	23.228	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	120	SER	0	-0.042	-0.015	21.263	0.006	0.006	0.000	0.000	0.000	0.000
33	A	121	CYS	0	-0.085	-0.015	19.883	0.012	0.012	0.000	0.000	0.000	0.000
34	A	122	GLU	-1	-0.815	-0.911	14.452	0.142	0.142	0.000	0.000	0.000	0.000
35	A	123	TYR	0	-0.038	-0.038	15.813	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	124	CYS	0	-0.021	0.001	18.096	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	125	PHE	0	-0.006	-0.010	21.219	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	126	ASP	-1	-0.880	-0.982	23.467	0.020	0.020	0.000	0.000	0.000	0.000
39	A	127	GLU	-1	-0.859	-0.940	21.432	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	128	PRO	0	-0.009	-0.016	24.792	0.000	0.000	0.000	0.000	0.000	0.000
41	A	129	LEU	0	-0.005	0.014	26.652	0.000	0.000	0.000	0.000	0.000	0.000
42	A	130	LEU	0	0.039	0.020	25.540	0.001	0.001	0.000	0.000	0.000	0.000
43	A	131	LYS	1	0.869	0.979	27.773	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	132	ARG	1	0.927	0.975	30.716	0.005	0.005	0.000	0.000	0.000	0.000
45	A	133	THR	0	-0.049	-0.057	31.428	0.000	0.000	0.000	0.000	0.000	0.000
46	A	134	ASP	-1	-0.903	-0.956	34.163	0.005	0.005	0.000	0.000	0.000	0.000
47	A	135	LYS	1	0.991	0.982	33.359	0.000	0.000	0.000	0.000	0.000	0.000
48	A	136	TYR	0	-0.002	0.021	27.769	0.002	0.002	0.000	0.000	0.000	0.000
49	A	137	ARG	1	0.919	0.947	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	138	THR	0	-0.019	0.005	33.724	0.000	0.000	0.000	0.000	0.000	0.000
51	A	139	TYR	0	0.017	0.023	28.622	0.001	0.001	0.000	0.000	0.000	0.000
52	A	140	SER	0	-0.010	-0.013	29.253	0.000	0.000	0.000	0.000	0.000	0.000
53	A	141	LYS	1	0.913	0.951	28.232	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	142	LYS	1	0.984	0.988	22.683	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	143	HIS	0	-0.004	0.023	25.667	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	144	PHE	0	0.039	0.012	21.367	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	145	ARG	1	0.845	0.934	19.794	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	146	ILE	0	0.011	0.008	17.236	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	147	PHE	0	-0.069	-0.030	16.511	0.015	0.015	0.000	0.000	0.000	0.000
60	A	148	ARG	1	0.974	1.013	9.580	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	149	GLU	-1	-0.839	-0.933	16.044	0.063	0.063	0.000	0.000	0.000	0.000
62	A	150	VAL	0	0.000	0.018	16.547	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	151	GLY	0	0.016	-0.004	17.651	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	152	PRO	0	0.006	-0.014	20.534	0.001	0.001	0.000	0.000	0.000	0.000
65	A	153	LYS	1	0.953	0.980	22.669	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	154	ASN	0	-0.019	-0.022	17.067	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	155	SER	0	0.006	0.026	17.072	0.004	0.004	0.000	0.000	0.000	0.000
68	A	156	TYR	0	0.020	0.004	11.949	0.003	0.003	0.000	0.000	0.000	0.000
69	A	157	ILE	0	-0.030	-0.003	16.906	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	158	ALA	0	0.046	0.030	17.989	0.008	0.008	0.000	0.000	0.000	0.000
71	A	159	TYR	0	0.002	-0.006	19.255	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	160	ILE	0	-0.007	-0.001	21.034	0.005	0.005	0.000	0.000	0.000	0.000
73	A	161	GLU	-1	-0.833	-0.941	23.486	0.046	0.046	0.000	0.000	0.000	0.000
74	A	162	ASP	-1	-0.750	-0.813	25.417	0.025	0.025	0.000	0.000	0.000	0.000
75	A	163	HIS	0	-0.044	-0.039	25.716	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	164	SER	0	-0.077	-0.056	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	165	GLY	0	-0.048	-0.032	30.920	0.000	0.000	0.000	0.000	0.000	0.000
78	A	166	ASN	0	-0.066	-0.050	33.811	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	167	GLY	0	0.064	0.040	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	168	THR	0	-0.001	-0.022	26.465	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	169	PHE	0	-0.042	-0.029	29.805	0.001	0.001	0.000	0.000	0.000	0.000
82	A	170	VAL	0	0.039	0.008	26.522	0.000	0.000	0.000	0.000	0.000	0.000
83	A	171	ASN	0	0.030	0.016	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	172	THR	0	0.001	0.008	30.878	0.000	0.000	0.000	0.000	0.000	0.000
85	A	173	GLU	-1	-0.913	-0.956	33.415	0.007	0.007	0.000	0.000	0.000	0.000
86	A	174	LEU	0	-0.045	-0.013	32.451	0.001	0.001	0.000	0.000	0.000	0.000
87	A	175	VAL	0	-0.013	0.003	28.285	0.000	0.000	0.000	0.000	0.000	0.000
88	A	176	GLY	0	0.010	0.000	31.637	0.000	0.000	0.000	0.000	0.000	0.000
89	A	177	LYS	1	1.004	0.988	31.819	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	178	GLY	0	-0.043	-0.017	30.719	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	179	LYS	1	0.921	0.980	30.582	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	180	ARG	1	0.919	0.951	23.104	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	181	ARG	1	0.867	0.939	26.621	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	182	PRO	0	0.049	0.036	24.145	0.003	0.003	0.000	0.000	0.000	0.000
95	A	183	LEU	0	-0.022	-0.016	20.244	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	184	ASN	0	0.049	0.028	22.549	0.001	0.001	0.000	0.000	0.000	0.000
97	A	185	ASN	0	0.072	0.041	21.027	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	186	ASN	0	-0.080	-0.041	22.382	0.004	0.004	0.000	0.000	0.000	0.000
99	A	187	SER	0	-0.014	-0.004	23.711	0.003	0.003	0.000	0.000	0.000	0.000
100	A	188	GLU	-1	-0.878	-0.947	24.600	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	189	ILE	0	-0.020	-0.005	22.353	0.003	0.003	0.000	0.000	0.000	0.000
102	A	190	ALA	0	0.043	0.022	26.382	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	191	LEU	0	-0.013	0.005	25.704	0.003	0.003	0.000	0.000	0.000	0.000
104	A	192	SER	0	-0.008	-0.003	30.024	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	193	LEU	0	-0.041	-0.041	33.411	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	194	SER	0	0.009	0.020	33.545	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	195	ARG	1	0.986	0.968	33.632	0.003	0.003	0.000	0.000	0.000	0.000
108	A	196	ASN	0	-0.083	-0.029	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	197	LYS	1	0.968	0.981	29.213	0.007	0.007	0.000	0.000	0.000	0.000
110	A	198	VAL	0	-0.007	0.005	24.308	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	199	PHE	0	0.001	0.003	20.801	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	200	VAL	0	0.024	0.020	22.524	0.003	0.003	0.000	0.000	0.000	0.000
113	A	201	PHE	0	-0.028	-0.013	17.204	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	202	PHE	0	-0.008	-0.011	18.186	0.002	0.002	0.000	0.000	0.000	0.000
115	A	203	ASP	-1	-0.853	-0.928	17.147	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	204	LEU	0	-0.014	-0.020	12.427	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	205	THR	0	-0.140	-0.057	14.929	0.001	0.001	0.000	0.000	0.000	0.000
118	A	206	VAL	0	0.001	-0.011	16.397	0.010	0.010	0.000	0.000	0.000	0.000
119	A	207	ASP	-1	-0.993	-1.006	18.011	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	208	ASP	-1	-0.733	-0.844	12.841	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	209	GLN	0	-0.029	-0.042	15.694	0.023	0.023	0.000	0.000	0.000	0.000
122	A	210	SER	0	-0.141	-0.099	11.550	0.025	0.025	0.000	0.000	0.000	0.000
123	A	211	VAL	0	0.040	0.036	13.399	0.028	0.028	0.000	0.000	0.000	0.000
124	A	212	TYR	0	0.005	0.019	15.481	0.000	0.000	0.000	0.000	0.000	0.000
125	A	213	PRO	0	0.060	0.027	16.036	0.019	0.019	0.000	0.000	0.000	0.000
126	A	214	LYS	1	0.908	0.932	13.172	-0.167	-0.167	0.000	0.000	0.000	0.000
127	A	215	ALA	0	0.051	0.026	16.788	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	216	LEU	0	0.038	0.053	20.179	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	217	ARG	1	0.934	0.988	12.138	-0.125	-0.125	0.000	0.000	0.000	0.000
130	A	218	ASP	-1	-0.914	-0.955	18.467	0.067	0.067	0.000	0.000	0.000	0.000
131	A	219	GLU	-1	-0.939	-0.973	20.526	0.018	0.018	0.000	0.000	0.000	0.000
132	A	220	TYR	0	-0.031	-0.035	22.953	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	221	ILE	0	-0.058	-0.036	21.539	0.004	0.004	0.000	0.000	0.000	0.000
134	A	222	MET	0	-0.011	0.001	21.457	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	223	SER	0	0.028	0.011	22.861	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	224	LYS	1	0.979	0.980	25.449	0.009	0.009	0.000	0.000	0.000	0.000
137	A	225	THR	0	-0.014	-0.005	27.273	0.001	0.001	0.000	0.000	0.000	0.000
138	A	226	LEU	0	-0.011	-0.013	29.006	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	227	GLY	0	0.040	0.027	31.759	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	228	SER	0	-0.043	-0.026	31.626	0.001	0.001	0.000	0.000	0.000	0.000
141	A	229	GLY	0	0.010	0.006	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	230	ALA	0	0.037	0.016	34.868	0.000	0.000	0.000	0.000	0.000	0.000
143	A	231	CYS	0	-0.081	-0.019	31.969	0.001	0.001	0.000	0.000	0.000	0.000
144	A	232	GLY	0	0.069	0.011	29.768	0.001	0.001	0.000	0.000	0.000	0.000
145	A	233	GLU	-1	-0.908	-0.940	25.261	0.017	0.017	0.000	0.000	0.000	0.000
146	A	234	VAL	0	0.003	0.020	29.035	0.001	0.001	0.000	0.000	0.000	0.000
147	A	235	LYS	1	0.927	0.965	23.638	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	236	LEU	0	0.007	0.013	28.685	0.000	0.000	0.000	0.000	0.000	0.000
149	A	237	ALA	0	-0.007	0.000	26.397	0.001	0.001	0.000	0.000	0.000	0.000
150	A	238	PHE	0	-0.008	-0.008	26.419	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.862	-0.911	26.295	0.009	0.009	0.000	0.000	0.000	0.000
152	A	240	ARG	1	0.847	0.911	19.682	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	241	LYS	1	0.933	0.965	25.510	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	242	THR	0	0.002	-0.022	28.197	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	243	CYS	0	-0.014	-0.001	29.312	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	244	LYS	1	0.975	1.006	30.301	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	245	LYS	1	0.948	0.979	31.033	0.003	0.003	0.000	0.000	0.000	0.000
158	A	246	VAL	0	-0.043	-0.020	29.594	0.000	0.000	0.000	0.000	0.000	0.000
159	A	247	ALA	0	0.037	0.016	30.976	0.000	0.000	0.000	0.000	0.000	0.000
160	A	248	ILE	0	0.011	0.012	25.856	0.001	0.001	0.000	0.000	0.000	0.000
161	A	249	ARG	1	0.914	0.953	28.865	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	250	ILE	0	0.018	0.004	24.125	0.001	0.001	0.000	0.000	0.000	0.000
163	A	251	ILE	0	-0.008	-0.004	27.467	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	252	SER	0	0.016	0.010	25.389	0.002	0.002	0.000	0.000	0.000	0.000
165	A	253	LYS	1	0.915	0.960	24.121	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	254	ARG	1	0.934	0.956	22.959	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	255	LYS	1	0.943	0.978	26.475	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	256	PHE	0	0.032	0.009	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	257	ALA	0	-0.057	-0.021	27.644	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	258	ILE	0	-0.023	0.009	29.632	0.000	0.000	0.000	0.000	0.000	0.000
171	A	259	GLY	0	0.002	0.011	32.291	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	268	LEU	0	-0.042	-0.024	29.845	0.000	0.000	0.000	0.000	0.000	0.000
173	A	269	ASN	0	0.024	-0.005	31.791	0.000	0.000	0.000	0.000	0.000	0.000
174	A	270	VAL	0	0.004	0.003	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	271	GLU	-1	-0.921	-0.957	30.728	0.015	0.015	0.000	0.000	0.000	0.000
176	A	272	THR	0	0.061	0.023	33.127	0.000	0.000	0.000	0.000	0.000	0.000
177	A	273	GLU	-1	-0.928	-0.977	36.630	0.010	0.010	0.000	0.000	0.000	0.000
178	A	274	ILE	0	0.038	0.006	32.748	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	275	GLU	-1	-0.890	-0.949	34.651	0.012	0.012	0.000	0.000	0.000	0.000
180	A	276	ILE	0	-0.043	-0.018	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	277	LEU	0	-0.020	-0.016	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	278	LYS	1	0.909	0.963	32.877	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	279	LYS	1	0.888	0.950	38.719	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	280	LEU	0	-0.008	0.023	42.014	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	281	ASN	0	-0.038	-0.037	42.939	0.000	0.000	0.000	0.000	0.000	0.000
186	A	282	HIS	0	0.095	0.046	45.360	0.000	0.000	0.000	0.000	0.000	0.000
187	A	283	PRO	0	-0.030	-0.012	45.853	0.000	0.000	0.000	0.000	0.000	0.000
188	A	284	CYS	0	0.014	0.011	46.626	0.000	0.000	0.000	0.000	0.000	0.000
189	A	285	ILE	0	-0.048	0.013	43.062	0.000	0.000	0.000	0.000	0.000	0.000
190	A	286	ILE	0	-0.015	-0.002	38.389	0.000	0.000	0.000	0.000	0.000	0.000
191	A	287	LYS	1	0.889	0.957	38.797	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	288	ILE	0	0.026	-0.004	34.275	0.000	0.000	0.000	0.000	0.000	0.000
193	A	289	LYS	1	0.939	0.972	33.114	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	290	ASN	0	-0.017	-0.014	28.219	0.000	0.000	0.000	0.000	0.000	0.000
195	A	291	PHE	0	-0.019	-0.015	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	292	PHE	0	0.017	0.013	23.779	0.002	0.002	0.000	0.000	0.000	0.000
197	A	293	ASP	-1	-0.882	-0.949	24.325	0.026	0.026	0.000	0.000	0.000	0.000
198	A	294	ALA	0	0.019	0.006	19.245	0.004	0.004	0.000	0.000	0.000	0.000
199	A	295	GLU	-1	-0.937	-0.977	16.542	0.064	0.064	0.000	0.000	0.000	0.000
200	A	296	ASP	-1	-0.892	-0.946	21.084	0.028	0.028	0.000	0.000	0.000	0.000
201	A	297	TYR	0	-0.038	-0.030	23.773	0.001	0.001	0.000	0.000	0.000	0.000
202	A	298	TYR	0	0.014	0.003	20.662	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	299	ILE	0	0.021	0.001	26.685	0.000	0.000	0.000	0.000	0.000	0.000
204	A	300	VAL	0	-0.040	-0.011	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	301	LEU	0	0.000	-0.012	30.644	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	302	GLU	-1	-0.874	-0.929	33.763	0.006	0.006	0.000	0.000	0.000	0.000
207	A	303	LEU	0	-0.004	-0.006	33.476	0.000	0.000	0.000	0.000	0.000	0.000
208	A	304	MET	0	-0.026	0.000	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	305	GLU	-1	-0.899	-0.970	37.689	0.001	0.001	0.000	0.000	0.000	0.000
210	A	306	GLY	0	-0.020	0.008	40.321	0.000	0.000	0.000	0.000	0.000	0.000
211	A	307	GLY	0	-0.050	-0.015	41.166	0.000	0.000	0.000	0.000	0.000	0.000
212	A	308	GLU	-1	-0.915	-0.956	40.666	0.005	0.005	0.000	0.000	0.000	0.000
213	A	309	LEU	0	-0.007	-0.007	44.432	0.000	0.000	0.000	0.000	0.000	0.000
214	A	310	PHE	0	-0.004	-0.010	45.754	0.000	0.000	0.000	0.000	0.000	0.000
215	A	311	ASP	-1	-0.831	-0.937	44.068	0.003	0.003	0.000	0.000	0.000	0.000
216	A	312	LYS	1	0.817	0.905	46.490	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	313	VAL	0	-0.020	-0.009	50.388	0.000	0.000	0.000	0.000	0.000	0.000
218	A	314	VAL	0	0.003	0.044	47.810	0.000	0.000	0.000	0.000	0.000	0.000
219	A	315	GLY	0	-0.036	-0.036	51.122	0.000	0.000	0.000	0.000	0.000	0.000
220	A	316	ASN	0	-0.033	-0.031	53.085	0.000	0.000	0.000	0.000	0.000	0.000
221	A	317	LYS	1	0.927	0.999	49.621	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	318	ARG	1	0.920	0.947	56.012	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	319	LEU	0	-0.012	-0.001	53.181	0.000	0.000	0.000	0.000	0.000	0.000
224	A	320	LYS	1	0.966	0.982	57.457	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	321	GLU	-1	-0.669	-0.785	59.573	0.002	0.002	0.000	0.000	0.000	0.000
226	A	322	ALA	0	-0.005	-0.010	61.078	0.000	0.000	0.000	0.000	0.000	0.000
227	A	323	THR	0	-0.004	-0.028	54.807	0.000	0.000	0.000	0.000	0.000	0.000
228	A	324	CYS	0	-0.040	0.011	56.368	0.000	0.000	0.000	0.000	0.000	0.000
229	A	325	LYS	1	0.836	0.916	57.486	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	326	LEU	0	0.011	0.005	54.080	0.000	0.000	0.000	0.000	0.000	0.000
231	A	327	TYR	0	-0.025	-0.037	51.615	0.000	0.000	0.000	0.000	0.000	0.000
232	A	328	PHE	0	0.063	0.015	53.772	0.000	0.000	0.000	0.000	0.000	0.000
233	A	329	TYR	0	0.013	-0.007	55.998	0.000	0.000	0.000	0.000	0.000	0.000
234	A	330	GLN	0	0.035	0.005	51.124	0.000	0.000	0.000	0.000	0.000	0.000
235	A	331	MET	0	-0.025	0.000	51.160	0.000	0.000	0.000	0.000	0.000	0.000
236	A	332	LEU	0	-0.014	0.002	52.717	0.000	0.000	0.000	0.000	0.000	0.000
237	A	333	LEU	0	-0.031	-0.011	53.460	0.000	0.000	0.000	0.000	0.000	0.000
238	A	334	ALA	0	-0.005	0.005	48.896	0.000	0.000	0.000	0.000	0.000	0.000
239	A	335	VAL	0	0.032	0.000	50.372	0.000	0.000	0.000	0.000	0.000	0.000
240	A	336	GLN	0	0.063	0.057	51.835	0.000	0.000	0.000	0.000	0.000	0.000
241	A	337	TYR	0	0.111	0.064	46.819	0.000	0.000	0.000	0.000	0.000	0.000
242	A	338	LEU	0	-0.010	-0.003	45.834	0.000	0.000	0.000	0.000	0.000	0.000
243	A	339	HIS	0	-0.049	-0.045	49.551	0.000	0.000	0.000	0.000	0.000	0.000
244	A	340	GLU	-1	-1.009	-0.994	52.613	0.004	0.004	0.000	0.000	0.000	0.000
245	A	341	ASN	0	-0.090	-0.047	48.029	0.000	0.000	0.000	0.000	0.000	0.000
246	A	342	GLY	0	-0.040	-0.015	48.599	0.000	0.000	0.000	0.000	0.000	0.000
247	A	343	ILE	0	-0.043	-0.014	44.513	0.000	0.000	0.000	0.000	0.000	0.000
248	A	344	ILE	0	-0.040	-0.039	48.375	0.000	0.000	0.000	0.000	0.000	0.000
249	A	345	HIS	0	-0.052	-0.035	44.746	0.000	0.000	0.000	0.000	0.000	0.000
250	A	346	ARG	1	0.894	0.919	46.909	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	347	ASP	-1	-0.906	-0.951	44.743	0.007	0.007	0.000	0.000	0.000	0.000
252	A	348	LEU	0	0.022	0.032	46.763	0.000	0.000	0.000	0.000	0.000	0.000
253	A	349	LYS	1	0.862	0.918	44.184	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	350	PRO	0	0.018	0.010	47.626	0.000	0.000	0.000	0.000	0.000	0.000
255	A	351	GLU	-1	-0.818	-0.932	43.179	0.005	0.005	0.000	0.000	0.000	0.000
256	A	352	ASN	0	-0.052	-0.020	42.930	0.000	0.000	0.000	0.000	0.000	0.000
257	A	353	VAL	0	-0.017	-0.006	44.226	0.000	0.000	0.000	0.000	0.000	0.000
258	A	354	LEU	0	0.001	-0.008	40.213	0.000	0.000	0.000	0.000	0.000	0.000
259	A	355	LEU	0	0.051	0.024	44.407	0.000	0.000	0.000	0.000	0.000	0.000
260	A	356	SER	0	-0.047	-0.033	43.356	0.000	0.000	0.000	0.000	0.000	0.000
261	A	357	SER	0	0.026	0.010	43.650	0.000	0.000	0.000	0.000	0.000	0.000
262	A	358	GLN	0	-0.016	-0.029	41.973	0.001	0.001	0.000	0.000	0.000	0.000
263	A	359	GLU	-1	-0.880	-0.925	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	360	GLU	-1	-0.872	-0.908	49.767	0.001	0.001	0.000	0.000	0.000	0.000
265	A	361	ASP	-1	-0.852	-0.924	52.419	0.001	0.001	0.000	0.000	0.000	0.000
266	A	362	CYS	0	-0.041	-0.029	48.319	0.000	0.000	0.000	0.000	0.000	0.000
267	A	363	LEU	0	-0.005	0.012	46.710	0.000	0.000	0.000	0.000	0.000	0.000
268	A	364	ILE	0	0.009	0.009	47.405	0.000	0.000	0.000	0.000	0.000	0.000
269	A	365	LYS	1	0.817	0.882	42.443	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	366	ILE	0	0.023	0.017	44.812	0.000	0.000	0.000	0.000	0.000	0.000
271	A	367	THR	0	0.010	-0.015	39.372	0.000	0.000	0.000	0.000	0.000	0.000
272	A	368	ASP	-1	-0.917	-0.974	39.118	0.008	0.008	0.000	0.000	0.000	0.000
273	A	369	PHE	0	0.046	0.037	41.201	0.000	0.000	0.000	0.000	0.000	0.000
274	A	370	GLY	0	0.026	0.014	41.290	0.000	0.000	0.000	0.000	0.000	0.000
275	A	371	HIS	0	0.042	0.013	36.203	0.000	0.000	0.000	0.000	0.000	0.000
276	A	372	SER	0	-0.006	0.001	38.805	0.000	0.000	0.000	0.000	0.000	0.000
277	A	373	LYS	1	0.902	0.967	40.152	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	374	ILE	0	-0.039	-0.001	33.223	0.000	0.000	0.000	0.000	0.000	0.000
279	A	375	LEU	0	-0.077	-0.030	34.311	0.001	0.001	0.000	0.000	0.000	0.000
280	A	376	GLY	0	-0.027	0.003	37.269	0.000	0.000	0.000	0.000	0.000	0.000
281	A	388	PRO	0	0.063	0.014	48.553	0.000	0.000	0.000	0.000	0.000	0.000
282	A	389	THR	0	-0.050	-0.022	51.170	0.000	0.000	0.000	0.000	0.000	0.000
283	A	390	TYR	0	0.059	0.014	49.356	0.000	0.000	0.000	0.000	0.000	0.000
284	A	391	LEU	0	-0.020	-0.004	50.215	0.000	0.000	0.000	0.000	0.000	0.000
285	A	392	ALA	0	0.024	0.015	53.902	0.000	0.000	0.000	0.000	0.000	0.000
286	A	393	PRO	0	0.027	0.020	57.031	0.000	0.000	0.000	0.000	0.000	0.000
287	A	394	GLU	-1	-0.815	-0.918	58.391	0.004	0.004	0.000	0.000	0.000	0.000
288	A	395	VAL	0	-0.034	-0.015	53.085	0.000	0.000	0.000	0.000	0.000	0.000
289	A	396	LEU	0	-0.073	-0.019	55.359	0.000	0.000	0.000	0.000	0.000	0.000
290	A	397	VAL	0	0.033	0.016	57.542	0.000	0.000	0.000	0.000	0.000	0.000
291	A	398	SER	0	-0.049	-0.039	58.957	0.000	0.000	0.000	0.000	0.000	0.000
292	A	399	VAL	0	-0.007	0.009	59.417	0.000	0.000	0.000	0.000	0.000	0.000
293	A	400	GLY	0	0.032	0.018	59.071	0.000	0.000	0.000	0.000	0.000	0.000
294	A	401	THR	0	-0.017	-0.025	60.242	0.000	0.000	0.000	0.000	0.000	0.000
295	A	402	ALA	0	0.022	0.031	57.063	0.000	0.000	0.000	0.000	0.000	0.000
296	A	403	GLY	0	0.035	0.004	57.112	0.000	0.000	0.000	0.000	0.000	0.000
297	A	404	TYR	0	0.038	0.011	58.196	0.000	0.000	0.000	0.000	0.000	0.000
298	A	405	ASN	0	-0.039	-0.017	52.869	0.000	0.000	0.000	0.000	0.000	0.000
299	A	406	ARG	1	0.985	0.984	54.845	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	407	ALA	0	0.015	0.012	56.085	0.000	0.000	0.000	0.000	0.000	0.000
301	A	408	VAL	0	0.006	0.007	52.748	0.000	0.000	0.000	0.000	0.000	0.000
302	A	409	ASP	-1	-0.702	-0.832	51.495	0.005	0.005	0.000	0.000	0.000	0.000
303	A	410	CYS	0	-0.044	-0.019	54.014	0.000	0.000	0.000	0.000	0.000	0.000
304	A	411	TRP	0	0.000	0.011	55.989	0.000	0.000	0.000	0.000	0.000	0.000
305	A	412	SER	0	0.001	0.003	52.683	0.000	0.000	0.000	0.000	0.000	0.000
306	A	413	LEU	0	-0.004	0.001	53.425	0.000	0.000	0.000	0.000	0.000	0.000
307	A	414	GLY	0	0.061	0.040	55.722	0.000	0.000	0.000	0.000	0.000	0.000
308	A	415	VAL	0	0.001	0.000	55.001	0.000	0.000	0.000	0.000	0.000	0.000
309	A	416	ILE	0	0.006	0.017	50.725	0.000	0.000	0.000	0.000	0.000	0.000
310	A	417	LEU	0	-0.014	-0.026	54.755	0.000	0.000	0.000	0.000	0.000	0.000
311	A	418	PHE	0	-0.040	-0.022	57.977	0.000	0.000	0.000	0.000	0.000	0.000
312	A	419	ILE	0	-0.010	-0.003	53.708	0.000	0.000	0.000	0.000	0.000	0.000
313	A	420	CYS	0	-0.075	-0.023	54.749	0.000	0.000	0.000	0.000	0.000	0.000
314	A	421	LEU	0	0.000	-0.003	56.885	0.000	0.000	0.000	0.000	0.000	0.000
315	A	422	SER	0	-0.021	-0.007	60.090	0.000	0.000	0.000	0.000	0.000	0.000
316	A	423	GLY	0	0.039	0.021	57.083	0.000	0.000	0.000	0.000	0.000	0.000
317	A	424	TYR	0	-0.065	-0.059	57.189	0.000	0.000	0.000	0.000	0.000	0.000
318	A	425	PRO	0	0.013	-0.005	55.627	0.000	0.000	0.000	0.000	0.000	0.000
319	A	426	PRO	0	-0.016	0.008	57.383	0.000	0.000	0.000	0.000	0.000	0.000
320	A	427	PHE	0	0.066	0.018	58.292	0.000	0.000	0.000	0.000	0.000	0.000
321	A	428	SER	0	-0.012	-0.006	56.861	0.000	0.000	0.000	0.000	0.000	0.000
322	A	429	GLU	-1	-0.912	-0.953	55.065	0.005	0.005	0.000	0.000	0.000	0.000
323	A	430	HIS	0	0.009	-0.010	57.963	0.000	0.000	0.000	0.000	0.000	0.000
324	A	431	ARG	1	0.937	0.960	58.010	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	432	THR	0	0.014	0.008	62.253	0.000	0.000	0.000	0.000	0.000	0.000
326	A	433	GLN	0	-0.059	-0.028	63.382	0.000	0.000	0.000	0.000	0.000	0.000
327	A	434	VAL	0	0.026	0.015	63.272	0.000	0.000	0.000	0.000	0.000	0.000
328	A	435	SER	0	0.004	0.026	59.641	0.000	0.000	0.000	0.000	0.000	0.000
329	A	436	LEU	0	0.111	0.058	55.026	0.000	0.000	0.000	0.000	0.000	0.000
330	A	437	LYS	1	0.968	0.969	57.815	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	438	ASP	-1	-0.854	-0.933	59.414	0.004	0.004	0.000	0.000	0.000	0.000
332	A	439	GLN	0	-0.019	-0.003	61.200	0.000	0.000	0.000	0.000	0.000	0.000
333	A	440	ILE	0	-0.002	0.016	57.036	0.000	0.000	0.000	0.000	0.000	0.000
334	A	441	THR	0	-0.055	-0.045	61.055	0.000	0.000	0.000	0.000	0.000	0.000
335	A	442	SER	0	-0.081	-0.036	63.149	0.000	0.000	0.000	0.000	0.000	0.000
336	A	443	GLY	0	0.016	-0.008	64.220	0.000	0.000	0.000	0.000	0.000	0.000
337	A	444	LYS	1	0.887	0.951	65.267	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	445	TYR	0	0.008	0.016	63.496	0.000	0.000	0.000	0.000	0.000	0.000
339	A	446	ASN	0	0.013	-0.007	62.202	0.000	0.000	0.000	0.000	0.000	0.000
340	A	447	PHE	0	-0.005	0.014	64.466	0.000	0.000	0.000	0.000	0.000	0.000
341	A	448	ILE	0	0.018	0.024	63.644	0.000	0.000	0.000	0.000	0.000	0.000
342	A	449	PRO	0	0.025	-0.010	67.620	0.000	0.000	0.000	0.000	0.000	0.000
343	A	450	GLU	-1	-0.886	-0.950	68.320	0.002	0.002	0.000	0.000	0.000	0.000
344	A	451	VAL	0	-0.028	0.003	63.006	0.000	0.000	0.000	0.000	0.000	0.000
345	A	452	TRP	0	-0.015	-0.028	62.855	0.000	0.000	0.000	0.000	0.000	0.000
346	A	453	ALA	0	-0.011	0.010	67.598	0.000	0.000	0.000	0.000	0.000	0.000
347	A	454	GLU	-1	-0.964	-0.969	65.628	0.001	0.001	0.000	0.000	0.000	0.000
348	A	455	VAL	0	-0.085	-0.036	64.602	0.000	0.000	0.000	0.000	0.000	0.000
349	A	456	SER	0	-0.048	-0.077	67.029	0.000	0.000	0.000	0.000	0.000	0.000
350	A	457	GLU	-1	-0.891	-0.958	68.900	0.002	0.002	0.000	0.000	0.000	0.000
351	A	458	LYS	1	0.907	0.953	68.857	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	459	ALA	0	0.035	0.030	64.521	0.000	0.000	0.000	0.000	0.000	0.000
353	A	460	LEU	0	0.034	0.011	65.520	0.000	0.000	0.000	0.000	0.000	0.000
354	A	461	ASP	-1	-0.871	-0.928	67.223	0.002	0.002	0.000	0.000	0.000	0.000
355	A	462	LEU	0	0.008	0.002	62.070	0.000	0.000	0.000	0.000	0.000	0.000
356	A	463	VAL	0	0.035	0.018	61.891	0.000	0.000	0.000	0.000	0.000	0.000
357	A	464	LYS	1	0.909	0.953	63.868	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	465	LYS	1	0.845	0.939	65.781	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	466	LEU	0	0.005	0.000	59.946	0.000	0.000	0.000	0.000	0.000	0.000
360	A	467	LEU	0	-0.056	-0.012	59.785	0.000	0.000	0.000	0.000	0.000	0.000
361	A	468	VAL	0	-0.011	0.008	62.988	0.000	0.000	0.000	0.000	0.000	0.000
362	A	469	VAL	0	0.052	0.018	63.696	0.000	0.000	0.000	0.000	0.000	0.000
363	A	470	ASP	-1	-0.871	-0.935	63.740	0.003	0.003	0.000	0.000	0.000	0.000
364	A	471	PRO	0	0.005	-0.011	61.446	0.000	0.000	0.000	0.000	0.000	0.000
365	A	472	LYS	1	0.890	0.940	63.425	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	473	ALA	0	-0.040	-0.002	66.257	0.000	0.000	0.000	0.000	0.000	0.000
367	A	474	ARG	1	0.689	0.841	59.428	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	475	PHE	0	0.063	0.024	63.407	0.000	0.000	0.000	0.000	0.000	0.000
369	A	476	THR	0	0.000	-0.005	61.041	0.000	0.000	0.000	0.000	0.000	0.000
370	A	477	THR	0	0.010	-0.048	56.205	0.000	0.000	0.000	0.000	0.000	0.000
371	A	478	GLU	-1	-0.937	-0.958	59.592	0.003	0.003	0.000	0.000	0.000	0.000
372	A	479	GLU	-1	-0.864	-0.938	62.106	0.003	0.003	0.000	0.000	0.000	0.000
373	A	480	ALA	0	-0.012	-0.013	60.872	0.000	0.000	0.000	0.000	0.000	0.000
374	A	481	LEU	0	-0.041	-0.011	58.465	0.000	0.000	0.000	0.000	0.000	0.000
375	A	482	ARG	1	0.908	0.957	62.528	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	483	HIS	0	-0.007	0.019	65.457	0.000	0.000	0.000	0.000	0.000	0.000
377	A	484	PRO	0	0.031	0.004	66.729	0.000	0.000	0.000	0.000	0.000	0.000
378	A	485	TRP	0	-0.037	-0.033	60.478	0.000	0.000	0.000	0.000	0.000	0.000
379	A	486	LEU	0	0.021	0.002	60.107	0.000	0.000	0.000	0.000	0.000	0.000
380	A	487	GLN	0	-0.173	-0.092	64.189	0.000	0.000	0.000	0.000	0.000	0.000
381	A	488	ASP	-1	-0.812	-0.894	63.756	0.001	0.001	0.000	0.000	0.000	0.000
382	A	489	GLU	-1	-0.874	-0.946	63.835	0.001	0.001	0.000	0.000	0.000	0.000
383	A	490	ASP	-1	-0.798	-0.888	63.846	0.001	0.001	0.000	0.000	0.000	0.000
384	A	491	MET	0	-0.096	-0.031	59.721	0.000	0.000	0.000	0.000	0.000	0.000
385	A	492	LYS	1	0.907	0.948	58.988	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	493	ARG	1	0.845	0.895	58.885	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	494	LYS	1	0.931	0.993	56.322	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	495	PHE	0	-0.009	-0.025	51.534	0.000	0.000	0.000	0.000	0.000	0.000
389	A	496	GLN	0	-0.029	-0.029	53.981	0.000	0.000	0.000	0.000	0.000	0.000
390	A	497	ASP	-1	-0.858	-0.910	54.518	0.001	0.001	0.000	0.000	0.000	0.000
391	A	498	LEU	0	-0.021	-0.006	50.773	0.000	0.000	0.000	0.000	0.000	0.000
392	A	499	LEU	0	-0.102	-0.043	49.822	0.000	0.000	0.000	0.000	0.000	0.000
393	A	500	SER	0	-0.063	-0.042	49.632	0.000	0.000	0.000	0.000	0.000	0.000
394	A	501	GLU	-1	-1.059	-1.005	45.912	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:THR)