FMO DATABASE

FMODB ID: 52GLZ

Calculation Name: 4AKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZRP9

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	560
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11145958.375312
FMO2-HF: Nuclear repulsion	10926870.947642
FMO2-HF: Total energy	-219087.427671
FMO2-MP2: Total energy	-219725.797905

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
-14.619	-13.567	15.771	-8.724	-8.097	-0.065

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.010

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	1	MET	0	0.023	0.032	3.886	-0.367	0.918	-0.013	-0.693	-0.579	0.000
4	A	2	LYS	1	0.870	0.908	6.781	0.527	0.527	0.000	0.000	0.000	0.000
5	A	3	LEU	0	-0.021	-0.013	9.762	0.094	0.094	0.000	0.000	0.000	0.000
6	A	4	ALA	0	0.000	-0.005	8.689	0.114	0.114	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.845	-0.914	10.618	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.039	-0.006	12.839	0.054	0.054	0.000	0.000	0.000	0.000
9	A	7	MET	0	-0.063	-0.019	11.801	0.063	0.063	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.036	0.005	16.176	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.950	0.977	17.612	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.037	0.017	12.366	0.027	0.027	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.921	0.974	12.561	-0.278	-0.278	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.970	0.975	9.014	0.301	0.301	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.023	0.017	6.133	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.828	0.913	6.889	-0.719	-0.719	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.807	0.889	2.552	-0.458	0.813	0.487	-0.740	-1.017	0.007
18	A	16	ASN	0	-0.042	-0.037	4.672	-0.624	-0.595	-0.001	-0.005	-0.022	0.000
19	A	17	LEU	0	-0.019	-0.008	4.766	-0.397	-0.332	-0.001	-0.002	-0.061	0.000
20	A	18	LEU	0	-0.007	-0.011	7.898	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.930	-0.954	11.137	0.194	0.194	0.000	0.000	0.000	0.000
22	A	20	ILE	0	0.003	0.000	13.518	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.014	-0.019	16.971	0.019	0.019	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.842	0.934	19.865	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.023	-0.015	23.713	0.004	0.004	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.866	-0.943	25.650	0.062	0.062	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.044	-0.023	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.014	-0.001	29.143	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	27	GLN	0	-0.050	-0.031	27.394	0.002	0.002	0.000	0.000	0.000	0.000
30	A	28	TYR	0	0.011	-0.026	22.785	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.068	-0.042	21.186	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.025	0.011	16.389	0.018	0.018	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.030	-0.024	15.050	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.049	0.018	12.254	0.003	0.003	0.000	0.000	0.000	0.000
35	A	33	PRO	0	0.000	0.018	7.842	0.047	0.047	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.853	-0.924	9.860	0.182	0.182	0.000	0.000	0.000	0.000
37	A	35	HIS	0	-0.044	-0.027	8.736	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.898	0.954	5.471	-0.187	-0.187	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.016	0.012	8.896	0.046	0.046	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.016	-0.012	10.157	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.014	0.001	12.027	0.010	0.010	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.034	-0.011	14.787	0.008	0.008	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.014	-0.019	18.638	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	GLY	0	-0.008	0.001	20.256	0.013	0.013	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.065	0.023	23.449	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.023	0.020	26.953	0.006	0.006	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.025	-0.027	28.628	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	46	LYN	0	0.021	0.028	27.775	0.004	0.004	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.017	0.012	26.364	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.031	-0.019	27.198	0.002	0.002	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.002	-0.012	27.360	0.001	0.001	0.000	0.000	0.000	0.000
52	A	50	TYR	0	0.003	-0.024	22.752	0.001	0.001	0.000	0.000	0.000	0.000
53	A	51	LEU	0	0.004	0.016	24.759	0.001	0.001	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.017	0.001	26.850	0.004	0.004	0.000	0.000	0.000	0.000
55	A	53	MET	0	-0.004	0.012	20.578	0.003	0.003	0.000	0.000	0.000	0.000
56	A	54	ILE	0	0.039	0.006	21.879	0.001	0.001	0.000	0.000	0.000	0.000
57	A	55	GLN	0	-0.024	-0.015	23.220	0.005	0.005	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.037	0.020	23.269	0.006	0.006	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.003	-0.005	17.277	0.004	0.004	0.000	0.000	0.000	0.000
60	A	58	GLN	0	-0.007	-0.003	20.214	0.006	0.006	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.878	-0.919	22.696	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.801	0.872	20.220	0.034	0.034	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.018	0.008	19.749	0.003	0.003	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.882	0.944	13.146	0.072	0.072	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.002	0.002	15.444	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.931	0.973	16.617	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	65	ASN	0	-0.022	-0.044	12.858	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	66	LEU	0	-0.029	0.019	11.724	0.011	0.011	0.000	0.000	0.000	0.000
69	A	67	THR	0	0.017	-0.009	8.847	0.030	0.030	0.000	0.000	0.000	0.000
70	A	68	HIS	0	0.001	0.022	8.582	0.019	0.019	0.000	0.000	0.000	0.000
71	A	69	VAL	0	-0.014	-0.002	11.635	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	70	SER	0	0.015	0.000	13.233	0.013	0.013	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.035	0.005	15.259	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	ALA	0	0.047	0.024	18.375	0.000	0.000	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.031	-0.034	21.496	0.006	0.006	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.005	-0.005	24.809	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	GLY	0	0.038	0.030	21.857	0.005	0.005	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.017	0.014	20.754	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.004	0.006	21.813	0.007	0.007	0.000	0.000	0.000	0.000
80	A	78	THR	0	-0.010	-0.006	22.253	0.008	0.008	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.029	0.012	18.266	0.006	0.006	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.040	-0.021	19.806	0.009	0.009	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.019	-0.017	21.926	0.008	0.008	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.009	-0.006	18.964	0.007	0.007	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.003	0.008	18.071	0.009	0.009	0.000	0.000	0.000	0.000
86	A	84	VAL	0	-0.007	-0.002	19.267	0.010	0.010	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.071	0.033	21.488	0.007	0.007	0.000	0.000	0.000	0.000
88	A	86	MET	0	-0.082	-0.026	22.470	0.004	0.004	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.782	-0.876	24.896	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	88	ILE	0	0.072	0.021	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.841	0.909	27.038	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.812	-0.917	30.220	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.006	-0.010	24.363	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.808	0.891	28.569	0.020	0.020	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.793	0.875	30.537	0.010	0.010	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.022	0.009	29.499	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	95	ILE	0	-0.003	0.010	26.696	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.893	-0.929	31.246	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.003	-0.006	34.632	0.002	0.002	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.014	-0.005	32.126	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.777	-0.862	36.243	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	100	ILE	0	0.004	-0.018	33.964	0.000	0.000	0.000	0.000	0.000	0.000
103	A	101	THR	0	-0.033	-0.043	37.054	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.768	0.879	40.333	0.023	0.023	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.037	-0.007	33.289	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.003	0.003	36.252	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.798	-0.879	38.950	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	106	ASN	0	0.007	-0.014	41.429	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.030	-0.014	42.360	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	GLY	0	-0.010	0.011	41.851	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	VAL	0	0.011	-0.008	42.611	0.002	0.002	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.005	-0.003	43.070	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.042	-0.028	43.719	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.900	0.964	36.511	0.048	0.048	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.029	0.028	37.809	0.002	0.002	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.811	0.844	38.285	0.029	0.029	0.000	0.000	0.000	0.000
117	A	115	GLY	0	0.011	0.009	34.972	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.812	-0.876	34.600	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	117	ARG	1	0.853	0.924	36.008	0.028	0.028	0.000	0.000	0.000	0.000
120	A	118	PHE	0	0.028	0.012	29.032	0.002	0.002	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.877	0.911	31.600	0.035	0.035	0.000	0.000	0.000	0.000
122	A	120	ASN	0	-0.014	-0.006	32.644	0.001	0.001	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.008	-0.008	33.518	0.003	0.003	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.020	-0.003	27.860	0.002	0.002	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.768	-0.867	30.202	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	124	VAL	0	-0.004	-0.006	31.784	0.003	0.003	0.000	0.000	0.000	0.000
127	A	125	ILE	0	-0.005	0.002	28.523	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	TYR	0	0.021	-0.017	25.265	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	MET	0	0.017	0.017	28.606	0.004	0.004	0.000	0.000	0.000	0.000
130	A	128	MET	0	-0.036	0.023	31.012	0.004	0.004	0.000	0.000	0.000	0.000
131	A	129	GLN	0	0.007	-0.011	26.523	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	MET	0	0.018	0.003	24.358	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.834	0.915	27.991	0.004	0.004	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.881	0.928	30.323	0.006	0.006	0.000	0.000	0.000	0.000
135	A	133	HIS	0	-0.018	0.010	24.499	0.007	0.007	0.000	0.000	0.000	0.000
136	A	134	LEU	0	0.009	-0.003	27.913	0.005	0.005	0.000	0.000	0.000	0.000
137	A	135	GLU	-1	-0.904	-0.968	29.511	0.010	0.010	0.000	0.000	0.000	0.000
138	A	136	SER	0	-0.063	-0.023	28.446	0.001	0.001	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.059	-0.017	27.094	0.005	0.005	0.000	0.000	0.000	0.000
140	A	138	GLN	0	-0.008	-0.005	29.148	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.009	-0.010	31.633	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	140	PRO	0	-0.021	-0.013	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	ILE	0	-0.008	0.008	29.607	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	PRO	0	0.024	0.020	29.137	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.011	-0.004	26.532	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	144	GLU	-1	-0.895	-0.941	26.435	0.018	0.018	0.000	0.000	0.000	0.000
147	A	145	GLN	0	0.035	-0.012	22.840	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	146	GLN	0	-0.013	-0.006	27.289	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	147	MET	0	-0.005	0.003	29.062	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	148	ASN	0	-0.013	-0.017	23.422	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	149	TYR	0	0.034	0.009	27.762	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.010	0.011	30.151	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.006	0.000	28.614	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.007	0.000	25.590	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	LYS	1	0.884	0.939	29.938	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	154	GLN	0	-0.046	-0.021	33.501	0.000	0.000	0.000	0.000	0.000	0.000
157	A	155	LYS	1	0.799	0.898	27.535	0.018	0.018	0.000	0.000	0.000	0.000
158	A	156	ILE	0	0.000	-0.001	30.176	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	157	ALA	0	0.037	0.022	33.995	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.015	0.002	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	159	TYR	0	-0.064	-0.057	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.766	-0.879	37.096	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.888	-0.919	39.435	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.749	0.864	39.775	0.015	0.015	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.007	-0.005	37.624	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	SER	0	0.038	0.002	42.069	0.000	0.000	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.887	0.939	44.813	0.010	0.010	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.044	-0.007	44.713	0.000	0.000	0.000	0.000	0.000	0.000
169	A	167	GLY	0	-0.041	-0.017	46.761	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.068	-0.037	41.493	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	VAL	0	0.035	0.009	41.908	0.001	0.001	0.000	0.000	0.000	0.000
172	A	170	ILE	0	-0.039	-0.020	36.124	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	171	ASN	0	-0.052	-0.019	37.728	0.002	0.002	0.000	0.000	0.000	0.000
174	A	172	ASN	0	-0.055	-0.053	35.509	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	VAL	0	0.099	0.047	32.171	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.843	-0.905	35.356	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	175	ASP	-1	-0.777	-0.879	38.957	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.010	0.009	33.728	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	177	ILE	0	-0.003	0.005	35.609	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	ASN	0	-0.003	-0.008	38.737	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.021	0.023	39.305	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.037	-0.034	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.882	0.950	40.553	0.017	0.017	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.033	-0.033	43.681	0.000	0.000	0.000	0.000	0.000	0.000
185	A	183	VAL	0	0.053	0.015	45.051	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	LYS	1	1.002	1.002	46.040	0.014	0.014	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.816	-0.871	45.203	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.043	0.024	39.938	0.000	0.000	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.911	-0.954	42.824	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	188	LYS	1	0.793	0.897	45.507	0.013	0.013	0.000	0.000	0.000	0.000
191	A	189	LEU	0	0.021	0.015	37.860	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.765	-0.868	40.205	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.919	0.964	41.724	0.015	0.015	0.000	0.000	0.000	0.000
194	A	192	ALA	0	-0.002	0.007	41.929	0.000	0.000	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.059	0.034	36.005	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	ASN	0	-0.028	-0.026	38.262	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	195	SER	0	-0.081	-0.022	40.101	0.000	0.000	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.004	0.006	35.576	0.002	0.002	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.021	0.024	37.447	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	198	THR	0	0.000	-0.019	32.709	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.838	-0.904	32.528	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.009	0.001	34.055	0.002	0.002	0.000	0.000	0.000	0.000
203	A	201	LYS	1	0.828	0.901	34.294	0.033	0.033	0.000	0.000	0.000	0.000
204	A	202	GLY	0	0.025	0.021	36.901	0.002	0.002	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.019	-0.019	38.724	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.851	0.916	39.568	0.012	0.012	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.009	0.014	38.398	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.838	-0.906	34.674	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	207	GLN	0	0.015	-0.002	27.835	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.021	-0.004	32.288	0.003	0.003	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.767	-0.854	27.513	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	210	ASN	0	-0.014	-0.012	28.341	0.003	0.003	0.000	0.000	0.000	0.000
213	A	211	PRO	0	-0.031	-0.027	30.699	0.002	0.002	0.000	0.000	0.000	0.000
214	A	212	ARG	1	0.774	0.865	30.255	0.032	0.032	0.000	0.000	0.000	0.000
215	A	213	LEU	0	0.038	0.024	27.158	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.055	-0.041	24.253	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.010	-0.001	19.475	0.004	0.004	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.043	0.021	19.782	0.002	0.002	0.000	0.000	0.000	0.000
219	A	217	ASP	-1	-0.793	-0.863	21.010	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	218	LEU	0	0.000	-0.001	19.272	0.007	0.007	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.044	0.038	18.087	0.009	0.009	0.000	0.000	0.000	0.000
222	A	220	ARG	1	0.810	0.878	18.969	0.019	0.019	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.039	-0.024	22.442	0.007	0.007	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.798	0.886	15.464	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.853	-0.911	19.667	0.049	0.049	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.065	-0.041	21.079	0.007	0.007	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.027	0.004	22.107	0.002	0.002	0.000	0.000	0.000	0.000
228	A	226	PRO	0	0.015	0.014	22.850	0.008	0.008	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.813	-0.920	18.975	0.129	0.129	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.906	-0.943	20.204	0.078	0.078	0.000	0.000	0.000	0.000
231	A	229	ASN	0	-0.075	-0.074	22.425	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	230	LYS	1	0.807	0.918	17.924	-0.094	-0.094	0.000	0.000	0.000	0.000
233	A	231	HIS	0	-0.040	-0.018	16.694	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	232	LEU	0	-0.017	0.001	17.722	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	233	ILE	0	-0.023	0.009	19.028	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.774	0.904	14.824	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	235	ASN	0	-0.029	-0.031	12.272	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.007	0.002	14.417	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	237	SER	0	-0.012	-0.019	13.651	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.033	-0.026	15.913	0.005	0.005	0.000	0.000	0.000	0.000
241	A	239	VAL	0	0.009	0.013	17.058	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.004	0.006	19.759	0.013	0.013	0.000	0.000	0.000	0.000
243	A	241	THR	0	0.016	0.009	23.078	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	242	ASN	0	-0.059	-0.065	25.242	0.013	0.013	0.000	0.000	0.000	0.000
245	A	243	GLN	0	0.041	0.009	26.907	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.057	-0.025	30.325	0.003	0.003	0.000	0.000	0.000	0.000
247	A	245	LYS	1	0.782	0.884	25.099	0.103	0.103	0.000	0.000	0.000	0.000
248	A	246	HIS	0	-0.039	-0.002	28.213	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.849	-0.920	23.345	-0.133	-0.133	0.000	0.000	0.000	0.000
250	A	248	LEU	0	-0.006	-0.004	18.407	0.008	0.008	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.771	-0.860	20.672	-0.108	-0.108	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.859	0.911	11.076	0.331	0.331	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.032	-0.040	18.099	0.003	0.003	0.000	0.000	0.000	0.000
254	A	252	SER	0	0.053	0.005	14.661	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.817	-0.903	15.247	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	254	ASP	-1	-0.841	-0.904	11.974	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.049	-0.026	14.655	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	256	THR	0	-0.018	-0.007	17.301	0.004	0.004	0.000	0.000	0.000	0.000
259	A	257	PRO	0	0.064	0.038	19.185	0.005	0.005	0.000	0.000	0.000	0.000
260	A	258	GLN	0	0.024	0.008	21.142	0.008	0.008	0.000	0.000	0.000	0.000
261	A	259	GLN	0	-0.034	-0.027	23.355	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	SER	0	0.003	-0.003	24.335	0.001	0.001	0.000	0.000	0.000	0.000
263	A	261	ILE	0	0.021	0.001	23.001	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.007	0.016	25.070	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	263	GLN	0	0.014	0.013	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	264	VAL	0	0.021	0.010	22.059	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	265	VAL	0	0.009	0.012	23.278	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	266	GLN	0	-0.019	-0.001	25.405	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	267	TRP	0	-0.033	-0.033	25.982	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	268	SER	0	0.034	-0.001	22.747	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	269	GLY	0	0.007	0.019	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	270	ALA	0	-0.004	0.021	28.243	0.004	0.004	0.000	0.000	0.000	0.000
273	A	271	HIS	0	0.043	0.007	29.927	0.001	0.001	0.000	0.000	0.000	0.000
274	A	272	PRO	0	0.029	0.001	31.553	0.005	0.005	0.000	0.000	0.000	0.000
275	A	273	VAL	0	-0.035	-0.010	34.739	0.003	0.003	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.018	-0.003	34.275	0.003	0.003	0.000	0.000	0.000	0.000
277	A	275	PHE	0	0.019	0.009	33.053	0.004	0.004	0.000	0.000	0.000	0.000
278	A	276	VAL	0	-0.029	0.000	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	277	PRO	0	-0.006	-0.003	33.541	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	GLY	0	0.017	0.021	31.734	0.004	0.004	0.000	0.000	0.000	0.000
281	A	279	ARG	1	0.839	0.898	32.290	0.047	0.047	0.000	0.000	0.000	0.000
282	A	280	ASN	0	0.006	0.003	27.206	0.007	0.007	0.000	0.000	0.000	0.000
283	A	281	ALA	0	0.025	-0.005	30.356	0.002	0.002	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.850	0.939	25.651	0.088	0.088	0.000	0.000	0.000	0.000
285	A	283	GLY	0	0.013	0.019	31.627	0.001	0.001	0.000	0.000	0.000	0.000
286	A	284	GLU	-1	-0.748	-0.834	27.982	-0.083	-0.083	0.000	0.000	0.000	0.000
287	A	285	TYR	0	-0.011	-0.025	31.654	0.003	0.003	0.000	0.000	0.000	0.000
288	A	286	ILE	0	-0.052	-0.022	27.234	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	287	ALA	0	0.008	0.001	28.310	0.006	0.006	0.000	0.000	0.000	0.000
290	A	288	ASP	-1	-0.771	-0.863	26.556	-0.096	-0.096	0.000	0.000	0.000	0.000
291	A	289	GLY	0	0.020	0.003	22.923	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	290	GLY	0	-0.033	-0.008	22.418	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	291	ILE	0	-0.094	-0.045	24.235	0.003	0.003	0.000	0.000	0.000	0.000
294	A	292	LEU	0	-0.047	-0.010	25.263	0.006	0.006	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.812	-0.892	21.302	-0.173	-0.173	0.000	0.000	0.000	0.000
296	A	294	ASN	0	-0.098	-0.067	19.143	0.011	0.011	0.000	0.000	0.000	0.000
297	A	295	MET	0	-0.012	0.004	15.591	0.003	0.003	0.000	0.000	0.000	0.000
298	A	296	PRO	0	0.003	0.019	13.633	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	297	GLU	-1	-0.917	-0.968	8.476	-0.623	-0.623	0.000	0.000	0.000	0.000
300	A	298	ILE	0	-0.032	-0.012	7.106	0.016	0.016	0.000	0.000	0.000	0.000
301	A	299	GLU	-1	-0.844	-0.928	6.041	-0.648	-0.648	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.000	-0.009	4.323	-0.521	-0.480	0.000	-0.049	0.008	0.000
303	A	301	LEU	0	-0.030	-0.007	2.460	0.022	0.881	4.283	-2.902	-2.241	-0.016
304	A	302	ASP	-1	-0.773	-0.877	1.861	-7.909	-12.535	10.781	-3.196	-2.959	-0.043
305	A	303	ARG	1	0.851	0.904	4.265	0.877	0.967	0.000	-0.024	-0.066	0.000
306	A	304	GLU	-1	-0.801	-0.896	7.198	-0.369	-0.369	0.000	0.000	0.000	0.000
307	A	305	GLU	-1	-0.800	-0.880	2.765	-5.180	-3.142	0.235	-1.113	-1.160	-0.013
308	A	306	VAL	0	-0.022	-0.018	6.946	0.191	0.191	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.003	0.013	9.674	0.014	0.014	0.000	0.000	0.000	0.000
310	A	308	CYS	0	-0.026	-0.015	12.624	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	309	VAL	0	0.016	0.008	15.289	0.017	0.017	0.000	0.000	0.000	0.000
312	A	310	LYS	1	0.882	0.938	19.024	0.133	0.133	0.000	0.000	0.000	0.000
313	A	311	ALA	0	0.018	0.025	21.800	0.006	0.006	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.841	-0.925	25.240	-0.114	-0.114	0.000	0.000	0.000	0.000
315	A	313	ALA	0	0.031	0.027	28.120	0.005	0.005	0.000	0.000	0.000	0.000
316	A	314	GLY	0	-0.023	-0.008	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	315	THR	0	-0.037	-0.047	32.704	0.001	0.001	0.000	0.000	0.000	0.000
318	A	316	ALA	0	0.025	0.032	30.043	0.002	0.002	0.000	0.000	0.000	0.000
319	A	317	PHE	0	0.015	0.014	24.979	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	318	GLU	-1	-0.814	-0.895	28.791	-0.063	-0.063	0.000	0.000	0.000	0.000
321	A	319	ASP	-1	-0.798	-0.877	28.407	-0.058	-0.058	0.000	0.000	0.000	0.000
322	A	320	ARG	1	0.890	0.921	19.877	0.116	0.116	0.000	0.000	0.000	0.000
323	A	321	VAL	0	0.035	0.013	26.864	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	ASN	0	-0.029	-0.043	28.755	0.006	0.006	0.000	0.000	0.000	0.000
325	A	323	LYS	1	0.913	0.970	26.104	0.086	0.086	0.000	0.000	0.000	0.000
326	A	324	ALA	0	0.001	0.010	26.974	0.000	0.000	0.000	0.000	0.000	0.000
327	A	325	LYS	1	0.870	0.930	28.772	0.039	0.039	0.000	0.000	0.000	0.000
328	A	326	GLN	0	-0.033	-0.025	32.375	0.003	0.003	0.000	0.000	0.000	0.000
329	A	327	SER	0	-0.009	-0.005	29.146	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	ALA	0	0.053	0.032	31.141	0.002	0.002	0.000	0.000	0.000	0.000
331	A	329	MET	0	-0.078	-0.040	32.402	0.003	0.003	0.000	0.000	0.000	0.000
332	A	330	GLU	-1	-0.844	-0.894	32.325	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	331	ALA	0	0.041	0.019	31.743	0.002	0.002	0.000	0.000	0.000	0.000
334	A	332	ILE	0	-0.035	-0.026	33.889	0.003	0.003	0.000	0.000	0.000	0.000
335	A	333	SER	0	-0.009	-0.003	36.673	0.003	0.003	0.000	0.000	0.000	0.000
336	A	334	TRP	0	-0.010	-0.010	35.170	0.003	0.003	0.000	0.000	0.000	0.000
337	A	335	PHE	0	-0.001	0.004	36.502	0.002	0.002	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.839	0.922	38.317	0.021	0.021	0.000	0.000	0.000	0.000
339	A	337	ALA	0	0.043	0.027	41.260	0.001	0.001	0.000	0.000	0.000	0.000
340	A	338	ARG	1	0.747	0.855	39.672	0.020	0.020	0.000	0.000	0.000	0.000
341	A	339	MET	0	-0.026	-0.015	41.499	0.001	0.001	0.000	0.000	0.000	0.000
342	A	340	ASP	-1	-0.931	-0.981	43.994	-0.017	-0.017	0.000	0.000	0.000	0.000
343	A	341	SER	0	-0.057	-0.030	44.918	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	LEU	0	0.025	0.003	44.307	0.000	0.000	0.000	0.000	0.000	0.000
345	A	343	VAL	0	-0.011	0.017	47.733	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	GLU	-1	-0.882	-0.950	49.410	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	345	ALA	0	-0.029	-0.005	46.075	0.000	0.000	0.000	0.000	0.000	0.000
348	A	346	THR	0	-0.037	-0.034	47.670	0.001	0.001	0.000	0.000	0.000	0.000
349	A	347	ILE	0	-0.011	0.008	50.066	0.001	0.001	0.000	0.000	0.000	0.000
350	A	348	GLY	0	-0.016	-0.026	53.754	0.000	0.000	0.000	0.000	0.000	0.000
351	A	349	GLY	0	0.041	0.026	54.031	0.000	0.000	0.000	0.000	0.000	0.000
352	A	350	LYS	1	0.862	0.922	53.539	0.016	0.016	0.000	0.000	0.000	0.000
353	A	351	TRP	0	0.064	0.022	45.120	0.000	0.000	0.000	0.000	0.000	0.000
354	A	352	LEU	0	0.000	0.000	45.452	0.000	0.000	0.000	0.000	0.000	0.000
355	A	353	HIS	0	-0.025	0.007	40.618	0.001	0.001	0.000	0.000	0.000	0.000
356	A	354	ALA	0	0.031	0.023	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	355	THR	0	-0.018	-0.020	35.103	0.001	0.001	0.000	0.000	0.000	0.000
358	A	356	SER	0	0.092	0.034	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	357	SER	0	-0.026	-0.023	31.718	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	358	VAL	0	-0.084	-0.036	32.312	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	359	LEU	0	0.019	0.006	30.762	0.000	0.000	0.000	0.000	0.000	0.000
362	A	360	ASN	0	0.020	0.015	27.694	0.000	0.000	0.000	0.000	0.000	0.000
363	A	361	ARG	1	0.798	0.890	26.084	0.061	0.061	0.000	0.000	0.000	0.000
364	A	362	GLU	-1	-0.820	-0.906	25.465	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	363	LYS	1	0.871	0.935	19.580	0.126	0.126	0.000	0.000	0.000	0.000
366	A	364	VAL	0	0.055	0.031	23.015	0.007	0.007	0.000	0.000	0.000	0.000
367	A	365	TYR	0	0.031	0.013	18.395	0.006	0.006	0.000	0.000	0.000	0.000
368	A	366	TYR	0	-0.038	-0.023	14.172	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	367	ASN	0	-0.032	-0.017	15.231	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	368	ILE	0	0.033	0.040	11.666	0.008	0.008	0.000	0.000	0.000	0.000
371	A	369	ASP	-1	-0.802	-0.894	14.484	-0.220	-0.220	0.000	0.000	0.000	0.000
372	A	370	ASN	0	0.019	0.008	10.727	0.083	0.083	0.000	0.000	0.000	0.000
373	A	371	MET	0	-0.017	0.008	14.916	0.004	0.004	0.000	0.000	0.000	0.000
374	A	372	ILE	0	0.007	-0.002	17.710	0.021	0.021	0.000	0.000	0.000	0.000
375	A	373	TYR	0	0.000	0.004	20.356	0.001	0.001	0.000	0.000	0.000	0.000
376	A	374	ILE	0	-0.022	0.001	23.258	0.010	0.010	0.000	0.000	0.000	0.000
377	A	375	ASN	0	-0.020	-0.011	26.081	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	376	THR	0	-0.027	-0.044	28.902	0.003	0.003	0.000	0.000	0.000	0.000
379	A	377	GLY	0	0.010	0.013	31.637	0.004	0.004	0.000	0.000	0.000	0.000
380	A	378	GLU	-1	-0.843	-0.929	35.085	-0.043	-0.043	0.000	0.000	0.000	0.000
381	A	379	VAL	0	-0.075	-0.010	32.913	0.001	0.001	0.000	0.000	0.000	0.000
382	A	380	THR	0	0.021	0.004	33.133	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	381	THR	0	-0.042	-0.038	30.489	0.000	0.000	0.000	0.000	0.000	0.000
384	A	382	THR	0	-0.003	-0.003	32.452	0.000	0.000	0.000	0.000	0.000	0.000
385	A	383	ASN	0	0.035	0.012	33.958	0.002	0.002	0.000	0.000	0.000	0.000
386	A	384	THR	0	-0.019	-0.020	37.364	0.001	0.001	0.000	0.000	0.000	0.000
387	A	385	SER	0	0.037	0.030	39.237	0.002	0.002	0.000	0.000	0.000	0.000
388	A	386	PRO	0	0.027	0.026	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	387	THR	0	-0.008	-0.027	39.525	0.002	0.002	0.000	0.000	0.000	0.000
390	A	388	PRO	0	0.000	-0.006	39.539	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	389	GLU	-1	-0.810	-0.882	39.300	-0.029	-0.029	0.000	0.000	0.000	0.000
392	A	390	GLN	0	-0.002	-0.006	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	391	ARG	1	0.913	0.968	34.592	0.028	0.028	0.000	0.000	0.000	0.000
394	A	392	ALA	0	0.017	0.007	34.117	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	393	ARG	1	0.854	0.909	34.204	0.033	0.033	0.000	0.000	0.000	0.000
396	A	394	ALA	0	0.044	0.025	31.431	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	395	VAL	0	-0.052	-0.024	29.926	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	396	LYS	1	0.860	0.935	29.230	0.030	0.030	0.000	0.000	0.000	0.000
399	A	397	ASN	0	0.070	0.047	29.664	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	398	GLY	0	0.066	0.019	26.279	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	399	TYR	0	-0.131	-0.080	24.997	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	400	ASP	-1	-0.858	-0.942	25.567	-0.044	-0.044	0.000	0.000	0.000	0.000
403	A	401	GLN	0	-0.026	-0.025	24.486	0.003	0.003	0.000	0.000	0.000	0.000
404	A	402	THR	0	-0.033	-0.030	20.221	-0.012	-0.012	0.000	0.000	0.000	0.000
405	A	403	MET	0	-0.048	0.002	21.384	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	404	GLN	0	0.002	-0.016	22.980	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	405	LEU	0	-0.055	-0.009	16.712	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	406	LEU	0	0.004	0.003	17.465	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	407	ASP	-1	-0.830	-0.892	19.129	-0.032	-0.032	0.000	0.000	0.000	0.000
410	A	408	SER	0	-0.103	-0.052	19.925	0.001	0.001	0.000	0.000	0.000	0.000
411	A	409	HIS	0	-0.018	-0.022	14.903	0.008	0.008	0.000	0.000	0.000	0.000
412	A	410	LYS	1	0.901	0.968	17.260	-0.030	-0.030	0.000	0.000	0.000	0.000
413	A	411	GLN	0	0.027	0.015	19.476	0.003	0.003	0.000	0.000	0.000	0.000
414	A	412	THR	0	-0.001	-0.022	21.519	0.011	0.011	0.000	0.000	0.000	0.000
415	A	413	PHE	0	0.026	0.012	21.118	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	414	ASP	-1	-0.794	-0.882	25.908	0.024	0.024	0.000	0.000	0.000	0.000
417	A	415	HIS	0	0.048	0.028	27.679	0.004	0.004	0.000	0.000	0.000	0.000
418	A	416	PRO	0	0.009	0.013	24.332	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	417	LEU	0	0.005	0.004	23.659	0.001	0.001	0.000	0.000	0.000	0.000
420	A	418	MET	0	0.002	0.015	24.687	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	419	ALA	0	0.000	0.004	21.182	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	420	ILE	0	-0.006	-0.005	19.634	-0.007	-0.007	0.000	0.000	0.000	0.000
423	A	421	LEU	0	0.016	0.011	20.214	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	422	TYR	0	-0.054	-0.017	20.882	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	423	ILE	0	-0.048	-0.029	15.112	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	424	GLY	0	0.054	0.041	16.503	-0.020	-0.020	0.000	0.000	0.000	0.000
427	A	425	HIS	0	0.019	-0.012	16.681	0.008	0.008	0.000	0.000	0.000	0.000
428	A	426	ASP	-1	-0.820	-0.889	13.797	0.009	0.009	0.000	0.000	0.000	0.000
429	A	427	LYS	1	0.913	0.937	10.651	0.265	0.265	0.000	0.000	0.000	0.000
430	A	428	LEU	0	0.027	0.026	12.099	0.037	0.037	0.000	0.000	0.000	0.000
431	A	429	LYS	1	0.807	0.910	10.810	0.001	0.001	0.000	0.000	0.000	0.000
432	A	430	ASP	-1	-0.834	-0.915	7.136	0.599	0.599	0.000	0.000	0.000	0.000
433	A	431	ALA	0	0.003	0.016	8.776	-0.019	-0.019	0.000	0.000	0.000	0.000
434	A	432	LEU	0	-0.021	0.001	10.408	0.115	0.115	0.000	0.000	0.000	0.000
435	A	433	ILE	0	-0.018	-0.015	12.197	-0.080	-0.080	0.000	0.000	0.000	0.000
436	A	434	ASP	-1	-0.750	-0.852	16.050	0.149	0.149	0.000	0.000	0.000	0.000
437	A	435	GLU	-1	-0.889	-0.940	18.800	0.156	0.156	0.000	0.000	0.000	0.000
438	A	436	LYS	1	0.833	0.922	21.701	-0.091	-0.091	0.000	0.000	0.000	0.000
439	A	437	SER	0	-0.054	-0.061	20.606	-0.019	-0.019	0.000	0.000	0.000	0.000
440	A	438	GLU	-1	-0.898	-0.961	18.199	0.234	0.234	0.000	0.000	0.000	0.000
441	A	439	LYS	1	0.826	0.908	21.823	-0.080	-0.080	0.000	0.000	0.000	0.000
442	A	440	GLU	-1	-0.747	-0.860	25.605	0.077	0.077	0.000	0.000	0.000	0.000
443	A	441	ILE	0	-0.024	0.001	19.287	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	442	PHE	0	0.010	-0.001	18.122	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	443	GLU	-1	-0.846	-0.879	23.107	0.067	0.067	0.000	0.000	0.000	0.000
446	A	444	ALA	0	0.008	0.004	24.614	-0.007	-0.007	0.000	0.000	0.000	0.000
447	A	445	SER	0	-0.064	-0.049	21.226	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	446	ALA	0	0.031	0.018	23.097	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	447	HIS	0	0.012	0.007	26.018	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	448	ALA	0	0.002	-0.004	22.983	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	449	GLN	0	-0.051	-0.027	20.994	-0.015	-0.015	0.000	0.000	0.000	0.000
452	A	450	ALA	0	-0.008	0.001	24.502	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	451	ILE	0	0.014	-0.002	26.963	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	452	LEU	0	-0.004	0.009	21.032	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	453	HIS	0	0.014	0.007	25.365	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	454	LEU	0	-0.009	-0.002	27.507	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	455	GLN	0	-0.069	-0.043	25.436	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	456	GLU	-1	-0.914	-0.966	22.642	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	457	GLN	0	-0.018	-0.017	27.358	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	458	ILE	0	0.006	0.006	30.950	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	459	VAL	0	-0.024	-0.016	27.268	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	460	LYS	1	0.851	0.927	29.237	0.004	0.004	0.000	0.000	0.000	0.000
463	A	461	GLU	-1	-0.732	-0.824	31.019	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	462	MET	0	-0.013	0.004	32.620	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	463	ASN	0	-0.074	-0.038	29.380	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	464	ASP	-1	-0.971	-0.975	33.645	-0.021	-0.021	0.000	0.000	0.000	0.000
467	A	465	GLY	0	-0.045	-0.016	36.071	0.001	0.001	0.000	0.000	0.000	0.000
468	A	466	ASP	-1	-0.886	-0.920	38.070	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	467	TYR	0	0.005	-0.033	36.742	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	468	SER	0	-0.104	-0.060	39.910	0.001	0.001	0.000	0.000	0.000	0.000
471	A	469	SER	0	-0.006	-0.020	37.573	0.001	0.001	0.000	0.000	0.000	0.000
472	A	470	VAL	0	-0.017	0.005	35.996	0.001	0.001	0.000	0.000	0.000	0.000
473	A	471	GLN	0	-0.043	-0.021	37.166	0.000	0.000	0.000	0.000	0.000	0.000
474	A	472	ASN	0	0.002	0.000	38.207	0.002	0.002	0.000	0.000	0.000	0.000
475	A	473	TYR	0	-0.041	-0.061	33.910	0.003	0.003	0.000	0.000	0.000	0.000
476	A	474	LEU	0	-0.015	-0.005	33.344	0.001	0.001	0.000	0.000	0.000	0.000
477	A	475	ASP	-1	-0.807	-0.904	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	476	GLN	0	0.007	0.001	35.540	0.001	0.001	0.000	0.000	0.000	0.000
479	A	477	ILE	0	-0.015	0.001	30.405	0.003	0.003	0.000	0.000	0.000	0.000
480	A	478	GLU	-1	-0.822	-0.906	33.347	0.003	0.003	0.000	0.000	0.000	0.000
481	A	479	ASP	-1	-0.905	-0.943	35.719	0.017	0.017	0.000	0.000	0.000	0.000
482	A	480	ILE	0	0.024	0.009	30.848	0.003	0.003	0.000	0.000	0.000	0.000
483	A	481	LEU	0	-0.065	-0.037	29.632	0.003	0.003	0.000	0.000	0.000	0.000
484	A	482	THR	0	-0.031	-0.028	33.113	0.001	0.001	0.000	0.000	0.000	0.000
485	A	483	VAL	0	-0.021	-0.011	36.679	0.002	0.002	0.000	0.000	0.000	0.000
486	A	484	ASP	-1	-0.859	-0.953	33.406	0.038	0.038	0.000	0.000	0.000	0.000
487	A	485	ALA	0	-0.012	0.000	30.916	0.005	0.005	0.000	0.000	0.000	0.000
488	A	486	LYS	1	0.770	0.897	32.445	-0.033	-0.033	0.000	0.000	0.000	0.000
489	A	487	MET	0	-0.024	0.007	30.459	0.001	0.001	0.000	0.000	0.000	0.000
490	A	488	ASP	-1	-0.832	-0.899	34.542	0.013	0.013	0.000	0.000	0.000	0.000
491	A	489	ASP	-1	-0.837	-0.929	36.141	0.006	0.006	0.000	0.000	0.000	0.000
492	A	490	ILE	0	0.001	0.001	35.419	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	491	GLN	0	-0.041	-0.040	32.171	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	492	LYS	1	0.875	0.947	32.107	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	493	GLU	-1	-0.910	-0.961	33.611	-0.008	-0.008	0.000	0.000	0.000	0.000
496	A	494	LYS	1	0.806	0.901	30.529	0.005	0.005	0.000	0.000	0.000	0.000
497	A	495	ALA	0	0.063	0.017	28.880	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	496	PHE	0	0.030	0.013	29.496	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	497	ALA	0	0.015	0.006	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	498	LEU	0	-0.027	-0.006	24.065	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	499	CYS	0	-0.036	-0.014	27.426	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	500	ILE	0	-0.001	0.002	28.548	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	501	LYS	1	0.806	0.891	27.883	0.033	0.033	0.000	0.000	0.000	0.000
504	A	502	GLN	0	-0.041	-0.027	22.596	0.000	0.000	0.000	0.000	0.000	0.000
505	A	503	VAL	0	0.011	0.016	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	504	ASN	0	0.023	-0.001	28.606	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	505	PHE	0	-0.015	-0.006	21.341	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	506	LEU	0	0.000	0.000	21.977	-0.006	-0.006	0.000	0.000	0.000	0.000
509	A	507	SER	0	-0.029	-0.002	25.831	0.001	0.001	0.000	0.000	0.000	0.000
510	A	508	GLU	-1	-0.929	-0.965	27.526	-0.060	-0.060	0.000	0.000	0.000	0.000
511	A	509	GLY	0	-0.003	0.002	29.462	0.001	0.001	0.000	0.000	0.000	0.000
512	A	510	LYS	1	0.837	0.921	31.075	0.049	0.049	0.000	0.000	0.000	0.000
513	A	511	LEU	0	0.062	0.033	32.732	0.004	0.004	0.000	0.000	0.000	0.000
514	A	512	GLU	-1	-0.767	-0.891	34.409	-0.036	-0.036	0.000	0.000	0.000	0.000
515	A	513	THR	0	-0.042	-0.030	36.297	0.002	0.002	0.000	0.000	0.000	0.000
516	A	514	TYR	0	-0.021	-0.012	38.092	0.002	0.002	0.000	0.000	0.000	0.000
517	A	515	LEU	0	-0.014	-0.002	36.246	0.002	0.002	0.000	0.000	0.000	0.000
518	A	516	ASN	0	0.014	-0.008	39.842	0.000	0.000	0.000	0.000	0.000	0.000
519	A	517	LYS	1	0.809	0.909	42.285	0.018	0.018	0.000	0.000	0.000	0.000
520	A	518	VAL	0	0.028	0.006	43.293	0.001	0.001	0.000	0.000	0.000	0.000
521	A	519	GLU	-1	-0.751	-0.827	44.135	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	520	ALA	0	-0.003	-0.006	45.996	0.001	0.001	0.000	0.000	0.000	0.000
523	A	521	GLU	-1	-0.834	-0.910	47.570	-0.014	-0.014	0.000	0.000	0.000	0.000
524	A	522	ALA	0	0.018	0.020	48.958	0.001	0.001	0.000	0.000	0.000	0.000
525	A	523	LYS	1	0.844	0.926	50.181	0.017	0.017	0.000	0.000	0.000	0.000
526	A	524	ALA	0	-0.097	-0.047	52.066	0.000	0.000	0.000	0.000	0.000	0.000
527	A	525	ALA	0	-0.040	-0.016	53.628	0.000	0.000	0.000	0.000	0.000	0.000
528	A	526	ALA	0	-0.071	-0.026	55.070	0.001	0.001	0.000	0.000	0.000	0.000
529	A	527	GLU	-1	-0.969	-0.975	51.801	-0.007	-0.007	0.000	0.000	0.000	0.000
530	A	528	PRO	0	-0.017	-0.026	50.235	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	529	SER	0	0.047	0.019	45.979	0.000	0.000	0.000	0.000	0.000	0.000
532	A	530	TRP	0	0.037	0.013	39.126	0.000	0.000	0.000	0.000	0.000	0.000
533	A	531	ALA	0	0.028	0.016	41.134	0.000	0.000	0.000	0.000	0.000	0.000
534	A	532	THR	0	0.009	-0.021	40.840	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	533	LYS	1	0.787	0.897	39.276	0.002	0.002	0.000	0.000	0.000	0.000
536	A	534	ILE	0	0.009	0.001	35.843	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	535	LEU	0	0.020	0.006	36.618	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	536	ASN	0	0.042	0.017	37.615	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	537	LEU	0	-0.006	0.004	34.788	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	538	LEU	0	-0.031	-0.005	32.722	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	539	TRP	0	-0.020	-0.014	32.907	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	540	ALA	0	-0.004	0.016	33.541	0.000	0.000	0.000	0.000	0.000	0.000
543	A	541	PRO	0	-0.013	-0.002	32.585	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	542	ILE	0	0.042	0.022	25.497	0.003	0.003	0.000	0.000	0.000	0.000
545	A	543	GLU	-1	-0.857	-0.950	28.206	-0.042	-0.042	0.000	0.000	0.000	0.000
546	A	544	TRP	0	-0.041	-0.031	29.494	0.003	0.003	0.000	0.000	0.000	0.000
547	A	545	VAL	0	-0.016	0.001	27.541	0.004	0.004	0.000	0.000	0.000	0.000
548	A	546	VAL	0	0.002	0.004	24.467	0.005	0.005	0.000	0.000	0.000	0.000
549	A	547	SER	0	-0.086	-0.030	27.152	0.006	0.006	0.000	0.000	0.000	0.000
550	A	548	LEU	0	0.023	-0.004	27.686	0.002	0.002	0.000	0.000	0.000	0.000
551	A	549	PHE	0	-0.077	-0.045	31.382	0.002	0.002	0.000	0.000	0.000	0.000
552	A	550	LYS	1	0.826	0.898	34.525	-0.013	-0.013	0.000	0.000	0.000	0.000
553	A	551	GLY	0	0.055	0.041	36.775	0.001	0.001	0.000	0.000	0.000	0.000
554	A	552	PRO	0	0.075	0.039	37.211	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	553	ALA	0	0.011	0.009	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	554	GLN	0	-0.055	-0.031	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	555	ASP	-1	-0.845	-0.922	41.215	-0.009	-0.009	0.000	0.000	0.000	0.000
558	A	556	PHE	0	-0.027	-0.001	32.442	0.000	0.000	0.000	0.000	0.000	0.000
559	A	557	LYS	1	0.930	0.963	38.177	0.010	0.010	0.000	0.000	0.000	0.000
560	A	558	VAL	0	-0.009	0.001	33.403	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)