FMO DATABASE

FMODB ID: 52YGZ

Calculation Name: 2QZU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QZU

Chain ID: A

ChEMBL ID:

UniProt ID: Q64XZ4

Base Structure: X-ray

Registration Date: 2023-06-22

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	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9698186.290915
FMO2-HF: Nuclear repulsion	9509237.764478
FMO2-HF: Total energy	-188948.526437
FMO2-MP2: Total energy	-189494.633107

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:18:GLY)

Summations of interaction energy for fragment #1(A:18: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.
-2.433	-0.813	0.004	-0.704	-0.92	0

Interaction energy analysis for fragmet #1(A:18:GLY)

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 : -0.007

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].
3	A	20	GLN	0	-0.057	-0.021	3.407	-1.272	0.232	0.004	-0.673	-0.835
4	A	21	ALA	0	0.010	0.007	4.168	-0.989	-0.873	0.000	-0.031	-0.085
5	A	22	GLN	0	0.002	-0.005	5.620	0.273	0.273	0.000	0.000	0.000
6	A	23	GLU	-1	-0.964	-0.983	7.457	0.041	0.041	0.000	0.000	0.000
7	A	24	LYS	1	0.803	0.892	11.085	0.075	0.075	0.000	0.000	0.000
8	A	25	GLN	0	0.041	0.006	12.269	0.075	0.075	0.000	0.000	0.000
9	A	26	PRO	0	-0.036	-0.016	15.088	0.004	0.004	0.000	0.000	0.000
10	A	27	THR	0	-0.014	0.007	18.528	0.016	0.016	0.000	0.000	0.000
11	A	28	PRO	0	-0.029	0.008	18.698	-0.019	-0.019	0.000	0.000	0.000
12	A	29	ASN	0	0.052	0.019	15.710	0.009	0.009	0.000	0.000	0.000
13	A	30	LEU	0	-0.025	-0.009	19.689	0.016	0.016	0.000	0.000	0.000
14	A	31	VAL	0	-0.007	-0.012	20.785	-0.011	-0.011	0.000	0.000	0.000
15	A	32	PHE	0	0.040	0.012	23.621	0.009	0.009	0.000	0.000	0.000
16	A	33	ILE	0	-0.003	-0.005	25.438	0.000	0.000	0.000	0.000	0.000
17	A	34	MET	0	-0.034	-0.017	28.789	0.010	0.010	0.000	0.000	0.000
18	A	35	ALA	0	0.013	0.014	32.515	-0.004	-0.004	0.000	0.000	0.000
19	A	36	ASP	-1	-0.774	-0.859	35.211	-0.062	-0.062	0.000	0.000	0.000
20	A	37	GLN	0	-0.034	0.015	38.503	0.002	0.002	0.000	0.000	0.000
21	A	38	TYR	0	0.013	0.001	36.522	0.001	0.001	0.000	0.000	0.000
22	A	39	ARG	1	0.798	0.861	40.330	0.052	0.052	0.000	0.000	0.000
23	A	40	GLY	0	-0.015	-0.026	40.506	-0.002	-0.002	0.000	0.000	0.000
24	A	41	ASP	-1	-0.794	-0.886	41.173	-0.050	-0.050	0.000	0.000	0.000
25	A	42	ALA	0	-0.026	0.006	41.859	0.001	0.001	0.000	0.000	0.000
26	A	43	ILE	0	0.009	-0.008	36.830	-0.004	-0.004	0.000	0.000	0.000
27	A	44	GLY	0	0.062	0.048	38.909	0.004	0.004	0.000	0.000	0.000
28	A	45	CYS	0	-0.112	-0.066	36.759	0.004	0.004	0.000	0.000	0.000
29	A	46	ILE	0	-0.087	-0.054	39.149	0.002	0.002	0.000	0.000	0.000
30	A	47	GLY	0	-0.021	-0.005	41.910	0.003	0.003	0.000	0.000	0.000
31	A	48	LYS	1	0.819	0.908	44.465	0.048	0.048	0.000	0.000	0.000
32	A	49	GLU	-1	-0.727	-0.794	45.103	-0.048	-0.048	0.000	0.000	0.000
33	A	50	PRO	0	-0.009	0.009	44.696	-0.002	-0.002	0.000	0.000	0.000
34	A	51	VAL	0	-0.019	-0.004	40.459	-0.001	-0.001	0.000	0.000	0.000
35	A	52	LYS	1	0.890	0.946	39.179	0.057	0.057	0.000	0.000	0.000
36	A	53	THR	0	0.026	0.027	35.577	0.000	0.000	0.000	0.000	0.000
37	A	54	PRO	0	0.058	0.031	33.213	-0.001	-0.001	0.000	0.000	0.000
38	A	55	HIS	0	0.000	0.008	28.518	-0.007	-0.007	0.000	0.000	0.000
39	A	56	LEU	0	0.005	0.004	29.928	-0.005	-0.005	0.000	0.000	0.000
40	A	57	ASP	-1	-0.794	-0.899	32.107	-0.073	-0.073	0.000	0.000	0.000
41	A	58	LYS	1	0.803	0.884	27.860	0.114	0.114	0.000	0.000	0.000
42	A	59	LEU	0	0.042	0.035	26.428	-0.001	-0.001	0.000	0.000	0.000
43	A	60	ALA	0	0.005	-0.005	29.150	0.001	0.001	0.000	0.000	0.000
44	A	61	SER	0	-0.122	-0.076	30.298	0.003	0.003	0.000	0.000	0.000
45	A	62	GLU	-1	-0.814	-0.877	24.987	-0.142	-0.142	0.000	0.000	0.000
46	A	63	GLY	0	0.028	0.005	27.318	-0.007	-0.007	0.000	0.000	0.000
47	A	64	ILE	0	-0.037	0.008	29.772	0.008	0.008	0.000	0.000	0.000
48	A	65	ASN	0	0.039	0.011	33.114	-0.003	-0.003	0.000	0.000	0.000
49	A	66	PHE	0	0.047	0.018	33.580	0.005	0.005	0.000	0.000	0.000
50	A	67	THR	0	-0.014	-0.016	38.167	0.001	0.001	0.000	0.000	0.000
51	A	68	ASN	0	-0.034	-0.025	41.111	0.003	0.003	0.000	0.000	0.000
52	A	69	ALA	0	0.029	0.035	39.286	0.002	0.002	0.000	0.000	0.000
53	A	70	ILE	0	-0.014	-0.010	41.312	0.001	0.001	0.000	0.000	0.000
54	A	71	SER	0	0.003	-0.016	41.459	-0.002	-0.002	0.000	0.000	0.000
55	A	72	SER	0	0.009	-0.015	43.047	0.001	0.001	0.000	0.000	0.000
56	A	73	TYR	0	-0.018	-0.033	45.014	0.003	0.003	0.000	0.000	0.000
57	A	74	PRO	0	-0.003	0.025	44.720	-0.002	-0.002	0.000	0.000	0.000
58	A	75	VAL	0	-0.007	-0.028	44.734	0.001	0.001	0.000	0.000	0.000
59	A	76	SER	0	0.005	-0.001	41.352	-0.002	-0.002	0.000	0.000	0.000
60	A	77	SER	0	-0.004	0.006	41.038	-0.001	-0.001	0.000	0.000	0.000
61	A	78	PRO	0	0.009	0.009	41.529	-0.001	-0.001	0.000	0.000	0.000
62	A	79	ALA	0	0.019	0.026	40.746	-0.001	-0.001	0.000	0.000	0.000
63	A	80	ARG	1	0.853	0.908	35.250	0.074	0.074	0.000	0.000	0.000
64	A	81	GLY	0	0.071	0.033	37.422	-0.002	-0.002	0.000	0.000	0.000
65	A	82	MET	0	-0.087	-0.023	39.300	0.001	0.001	0.000	0.000	0.000
66	A	83	LEU	0	-0.015	0.009	32.940	0.000	0.000	0.000	0.000	0.000
67	A	84	MET	0	-0.012	-0.013	31.643	-0.002	-0.002	0.000	0.000	0.000
68	A	85	THR	0	-0.017	-0.048	35.202	0.001	0.001	0.000	0.000	0.000
69	A	86	GLY	0	0.063	0.043	37.894	0.002	0.002	0.000	0.000	0.000
70	A	87	MET	0	-0.066	-0.003	38.714	0.004	0.004	0.000	0.000	0.000
71	A	88	TYR	0	0.068	0.013	42.430	-0.002	-0.002	0.000	0.000	0.000
72	A	89	PRO	0	-0.010	-0.003	45.323	0.000	0.000	0.000	0.000	0.000
73	A	90	ILE	0	-0.010	-0.002	46.994	0.000	0.000	0.000	0.000	0.000
74	A	91	GLY	0	0.015	0.014	45.804	0.001	0.001	0.000	0.000	0.000
75	A	92	SER	0	-0.003	-0.009	42.084	0.000	0.000	0.000	0.000	0.000
76	A	93	LYS	1	0.915	0.953	43.557	0.038	0.038	0.000	0.000	0.000
77	A	94	VAL	0	0.014	0.024	41.813	0.001	0.001	0.000	0.000	0.000
78	A	95	THR	0	0.017	-0.007	45.249	-0.001	-0.001	0.000	0.000	0.000
79	A	96	GLY	0	0.061	0.026	47.650	0.002	0.002	0.000	0.000	0.000
80	A	97	ASN	0	0.004	-0.015	45.577	-0.004	-0.004	0.000	0.000	0.000
81	A	98	CYS	0	-0.019	0.018	43.285	0.001	0.001	0.000	0.000	0.000
82	A	99	ASN	0	0.033	0.015	45.388	-0.001	-0.001	0.000	0.000	0.000
83	A	100	SER	0	0.050	0.019	47.796	0.001	0.001	0.000	0.000	0.000
84	A	101	GLU	-1	-0.876	-0.909	50.359	-0.033	-0.033	0.000	0.000	0.000
85	A	102	THR	0	-0.006	-0.029	48.588	0.001	0.001	0.000	0.000	0.000
86	A	103	ALA	0	0.031	0.015	48.644	0.001	0.001	0.000	0.000	0.000
87	A	104	PRO	0	-0.067	-0.034	49.804	0.000	0.000	0.000	0.000	0.000
88	A	105	TYR	0	-0.005	-0.001	52.086	0.002	0.002	0.000	0.000	0.000
89	A	106	GLY	0	-0.007	0.006	48.535	0.000	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.051	-0.011	46.727	-0.001	-0.001	0.000	0.000	0.000
91	A	108	GLU	-1	-0.790	-0.870	42.633	-0.051	-0.051	0.000	0.000	0.000
92	A	109	LEU	0	-0.017	-0.002	36.028	0.002	0.002	0.000	0.000	0.000
93	A	110	SER	0	0.008	0.008	40.063	-0.001	-0.001	0.000	0.000	0.000
94	A	111	GLN	0	0.015	0.003	38.038	-0.001	-0.001	0.000	0.000	0.000
95	A	112	ASN	0	0.006	0.000	37.741	-0.003	-0.003	0.000	0.000	0.000
96	A	113	ALA	0	-0.046	-0.012	38.734	0.001	0.001	0.000	0.000	0.000
97	A	114	ARG	1	0.847	0.912	30.759	0.058	0.058	0.000	0.000	0.000
98	A	115	CYS	0	-0.004	0.011	32.896	0.002	0.002	0.000	0.000	0.000
99	A	116	TRP	0	0.032	0.012	26.970	-0.003	-0.003	0.000	0.000	0.000
100	A	117	SER	0	-0.016	-0.031	27.949	-0.002	-0.002	0.000	0.000	0.000
101	A	118	ASP	-1	-0.795	-0.885	27.569	-0.076	-0.076	0.000	0.000	0.000
102	A	119	VAL	0	-0.027	-0.009	28.313	0.000	0.000	0.000	0.000	0.000
103	A	120	LEU	0	0.007	0.000	24.078	0.000	0.000	0.000	0.000	0.000
104	A	121	LYS	1	0.821	0.900	23.737	0.101	0.101	0.000	0.000	0.000
105	A	122	ASP	-1	-0.821	-0.882	24.126	-0.069	-0.069	0.000	0.000	0.000
106	A	123	GLN	0	-0.106	-0.049	23.755	0.003	0.003	0.000	0.000	0.000
107	A	124	GLY	0	0.008	0.010	20.724	-0.005	-0.005	0.000	0.000	0.000
108	A	125	TYR	0	-0.029	-0.031	19.156	-0.020	-0.020	0.000	0.000	0.000
109	A	126	ASN	0	-0.013	-0.008	16.814	0.004	0.004	0.000	0.000	0.000
110	A	127	MET	0	-0.007	0.008	18.969	-0.004	-0.004	0.000	0.000	0.000
111	A	128	GLY	0	0.008	-0.010	22.353	-0.003	-0.003	0.000	0.000	0.000
112	A	129	TYR	0	-0.064	-0.058	24.015	0.002	0.002	0.000	0.000	0.000
113	A	130	ILE	0	-0.017	-0.003	23.666	0.001	0.001	0.000	0.000	0.000
114	A	131	GLY	0	0.025	0.018	28.190	0.002	0.002	0.000	0.000	0.000
115	A	132	LYS	1	0.825	0.910	31.762	0.070	0.070	0.000	0.000	0.000
116	A	133	TRP	0	-0.017	0.017	32.438	-0.004	-0.004	0.000	0.000	0.000
117	A	134	HIS	0	-0.049	-0.024	35.408	0.001	0.001	0.000	0.000	0.000
118	A	135	LEU	0	0.033	0.019	36.222	0.004	0.004	0.000	0.000	0.000
119	A	136	ASP	-1	-0.740	-0.844	37.988	-0.063	-0.063	0.000	0.000	0.000
120	A	137	ALA	0	0.033	0.011	41.212	0.000	0.000	0.000	0.000	0.000
121	A	138	PRO	0	-0.057	-0.023	44.484	0.000	0.000	0.000	0.000	0.000
122	A	139	TYR	0	-0.001	0.003	42.245	0.003	0.003	0.000	0.000	0.000
123	A	140	LYS	1	0.892	0.961	47.737	0.034	0.034	0.000	0.000	0.000
124	A	141	PRO	0	0.031	0.014	48.344	0.001	0.001	0.000	0.000	0.000
125	A	142	TYR	0	0.034	-0.012	47.068	0.000	0.000	0.000	0.000	0.000
126	A	143	VAL	0	0.022	0.036	41.511	0.001	0.001	0.000	0.000	0.000
127	A	144	ASP	-1	-0.817	-0.876	44.495	-0.047	-0.047	0.000	0.000	0.000
128	A	145	THR	0	0.033	0.012	41.344	-0.002	-0.002	0.000	0.000	0.000
129	A	146	TYR	0	0.060	0.013	43.455	0.002	0.002	0.000	0.000	0.000
130	A	147	ASN	0	-0.048	-0.019	43.057	0.002	0.002	0.000	0.000	0.000
131	A	148	ASN	0	0.000	-0.027	44.700	0.001	0.001	0.000	0.000	0.000
132	A	149	ARG	1	0.798	0.882	48.438	0.045	0.045	0.000	0.000	0.000
133	A	150	GLY	0	0.031	0.005	51.552	0.001	0.001	0.000	0.000	0.000
134	A	151	LYS	1	0.772	0.877	54.410	0.033	0.033	0.000	0.000	0.000
135	A	152	VAL	0	-0.040	-0.022	50.621	0.001	0.001	0.000	0.000	0.000
136	A	153	ALA	0	0.001	0.027	47.760	-0.001	-0.001	0.000	0.000	0.000
137	A	154	TRP	0	0.028	-0.009	45.496	0.000	0.000	0.000	0.000	0.000
138	A	155	ASN	0	0.004	-0.011	40.175	-0.005	-0.005	0.000	0.000	0.000
139	A	156	GLU	-1	-0.748	-0.847	40.872	-0.050	-0.050	0.000	0.000	0.000
140	A	157	TRP	0	0.000	0.000	34.856	-0.001	-0.001	0.000	0.000	0.000
141	A	158	CYS	0	-0.012	0.006	34.623	0.002	0.002	0.000	0.000	0.000
142	A	159	PRO	0	-0.004	0.017	34.933	-0.005	-0.005	0.000	0.000	0.000
143	A	160	PRO	0	0.024	-0.016	31.397	-0.001	-0.001	0.000	0.000	0.000
144	A	161	GLU	-1	-0.832	-0.924	32.225	-0.063	-0.063	0.000	0.000	0.000
145	A	162	ARG	1	0.744	0.821	34.433	0.057	0.057	0.000	0.000	0.000
146	A	163	ARG	1	0.809	0.909	29.973	0.088	0.088	0.000	0.000	0.000
147	A	164	HIS	1	0.793	0.871	30.654	0.059	0.059	0.000	0.000	0.000
148	A	165	GLY	0	0.109	0.061	28.144	-0.002	-0.002	0.000	0.000	0.000
149	A	166	PHE	0	-0.038	-0.020	25.922	-0.009	-0.009	0.000	0.000	0.000
150	A	167	ASP	-1	-0.801	-0.869	23.105	-0.117	-0.117	0.000	0.000	0.000
151	A	168	HIS	0	-0.009	0.008	21.769	0.001	0.001	0.000	0.000	0.000
152	A	169	TRP	0	0.034	0.008	23.915	0.000	0.000	0.000	0.000	0.000
153	A	170	ILE	0	-0.019	-0.025	24.620	0.001	0.001	0.000	0.000	0.000
154	A	171	ALA	0	0.023	0.026	28.648	-0.001	-0.001	0.000	0.000	0.000
155	A	172	TYR	0	-0.028	-0.017	31.942	0.006	0.006	0.000	0.000	0.000
156	A	173	GLY	0	0.056	0.034	35.809	-0.001	-0.001	0.000	0.000	0.000
157	A	174	THR	0	0.012	-0.016	38.703	-0.002	-0.002	0.000	0.000	0.000
158	A	175	TYR	0	-0.011	-0.014	38.914	0.004	0.004	0.000	0.000	0.000
159	A	176	ASP	-1	-0.810	-0.885	39.793	-0.065	-0.065	0.000	0.000	0.000
160	A	177	TYR	0	0.013	0.021	42.072	0.001	0.001	0.000	0.000	0.000
161	A	178	HIS	0	0.009	-0.016	38.636	-0.005	-0.005	0.000	0.000	0.000
162	A	179	LEU	0	-0.004	0.001	37.897	-0.005	-0.005	0.000	0.000	0.000
163	A	180	LYS	1	0.853	0.940	38.331	0.066	0.066	0.000	0.000	0.000
164	A	181	PRO	0	0.031	0.033	34.945	0.004	0.004	0.000	0.000	0.000
165	A	182	MET	0	-0.051	-0.016	35.973	0.000	0.000	0.000	0.000	0.000
166	A	183	TYR	0	-0.022	-0.042	31.692	-0.001	-0.001	0.000	0.000	0.000
167	A	184	TRP	0	-0.031	-0.005	33.098	0.002	0.002	0.000	0.000	0.000
168	A	185	ASN	0	0.006	0.002	27.816	-0.003	-0.003	0.000	0.000	0.000
169	A	186	THR	0	0.025	-0.005	25.893	0.005	0.005	0.000	0.000	0.000
170	A	187	THR	0	-0.003	-0.002	27.743	0.005	0.005	0.000	0.000	0.000
171	A	188	ALA	0	-0.024	0.013	30.311	0.006	0.006	0.000	0.000	0.000
172	A	189	PRO	0	0.032	0.012	33.161	0.001	0.001	0.000	0.000	0.000
173	A	190	ARG	1	0.795	0.860	36.491	0.049	0.049	0.000	0.000	0.000
174	A	191	ASP	-1	-0.845	-0.927	39.168	-0.053	-0.053	0.000	0.000	0.000
175	A	192	SER	0	-0.074	-0.041	36.950	0.002	0.002	0.000	0.000	0.000
176	A	193	PHE	0	-0.023	0.013	35.680	-0.004	-0.004	0.000	0.000	0.000
177	A	194	TYR	0	-0.020	-0.025	29.243	0.002	0.002	0.000	0.000	0.000
178	A	195	TYR	0	-0.002	-0.016	35.296	-0.003	-0.003	0.000	0.000	0.000
179	A	196	VAL	0	0.002	0.002	32.037	-0.002	-0.002	0.000	0.000	0.000
180	A	197	ASN	0	-0.031	-0.015	35.093	0.005	0.005	0.000	0.000	0.000
181	A	198	GLN	0	0.008	-0.017	29.977	-0.003	-0.003	0.000	0.000	0.000
182	A	199	TRP	0	0.015	0.008	34.617	0.000	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.043	0.027	33.379	-0.006	-0.006	0.000	0.000	0.000
184	A	201	PRO	0	0.033	0.005	31.508	-0.007	-0.007	0.000	0.000	0.000
185	A	202	GLU	-1	-0.788	-0.861	29.727	-0.111	-0.111	0.000	0.000	0.000
186	A	203	TYR	0	0.034	0.041	28.160	-0.015	-0.015	0.000	0.000	0.000
187	A	204	GLU	-1	-0.768	-0.892	27.189	-0.114	-0.114	0.000	0.000	0.000
188	A	205	ALA	0	0.037	0.018	25.765	-0.010	-0.010	0.000	0.000	0.000
189	A	206	SER	0	-0.020	-0.020	23.841	-0.018	-0.018	0.000	0.000	0.000
190	A	207	LYS	1	0.787	0.876	22.458	0.159	0.159	0.000	0.000	0.000
191	A	208	ALA	0	0.019	0.010	22.023	-0.012	-0.012	0.000	0.000	0.000
192	A	209	ILE	0	-0.003	-0.002	18.943	-0.022	-0.022	0.000	0.000	0.000
193	A	210	GLU	-1	-0.851	-0.907	17.841	-0.237	-0.237	0.000	0.000	0.000
194	A	211	TYR	0	-0.015	0.003	16.955	-0.036	-0.036	0.000	0.000	0.000
195	A	212	ILE	0	0.006	0.001	15.921	-0.026	-0.026	0.000	0.000	0.000
196	A	213	ASN	0	0.003	0.007	13.502	-0.067	-0.067	0.000	0.000	0.000
197	A	214	GLY	0	-0.016	0.004	11.922	-0.094	-0.094	0.000	0.000	0.000
198	A	215	GLN	0	-0.037	-0.032	12.295	-0.002	-0.002	0.000	0.000	0.000
199	A	216	LYS	1	0.846	0.922	8.243	0.831	0.831	0.000	0.000	0.000
200	A	217	ASP	-1	-0.836	-0.905	6.356	-0.761	-0.761	0.000	0.000	0.000
201	A	218	GLN	0	-0.018	-0.001	7.264	0.134	0.134	0.000	0.000	0.000
202	A	219	LYS	1	0.826	0.917	9.491	0.539	0.539	0.000	0.000	0.000
203	A	220	GLN	0	-0.057	-0.028	10.652	0.050	0.050	0.000	0.000	0.000
204	A	221	PRO	0	0.028	0.031	14.163	-0.045	-0.045	0.000	0.000	0.000
205	A	222	PHE	0	-0.002	-0.008	15.416	0.008	0.008	0.000	0.000	0.000
206	A	223	ALA	0	0.024	0.001	18.417	0.011	0.011	0.000	0.000	0.000
207	A	224	LEU	0	-0.058	-0.018	21.150	-0.005	-0.005	0.000	0.000	0.000
208	A	225	VAL	0	-0.021	0.002	23.260	0.006	0.006	0.000	0.000	0.000
209	A	226	VAL	0	-0.012	-0.010	25.109	-0.004	-0.004	0.000	0.000	0.000
210	A	227	SER	0	-0.035	-0.024	27.997	0.006	0.006	0.000	0.000	0.000
211	A	228	MET	0	0.028	0.025	29.130	0.005	0.005	0.000	0.000	0.000
212	A	229	ASN	0	0.000	-0.021	33.453	0.005	0.005	0.000	0.000	0.000
213	A	230	PRO	0	-0.002	0.010	36.057	0.004	0.004	0.000	0.000	0.000
214	A	231	PRO	0	-0.002	0.006	37.016	-0.004	-0.004	0.000	0.000	0.000
215	A	232	HIS	1	0.897	0.920	40.295	0.065	0.065	0.000	0.000	0.000
216	A	233	THR	0	-0.019	-0.013	42.307	0.000	0.000	0.000	0.000	0.000
217	A	234	GLY	0	0.043	0.033	44.191	-0.001	-0.001	0.000	0.000	0.000
218	A	235	TYR	0	0.009	-0.004	43.874	-0.003	-0.003	0.000	0.000	0.000
219	A	236	GLU	-1	-0.817	-0.934	44.195	-0.054	-0.054	0.000	0.000	0.000
220	A	237	LEU	0	-0.103	-0.028	42.627	-0.001	-0.001	0.000	0.000	0.000
221	A	238	VAL	0	0.036	0.000	39.175	-0.004	-0.004	0.000	0.000	0.000
222	A	239	PRO	0	0.012	-0.002	36.534	0.003	0.003	0.000	0.000	0.000
223	A	240	ASP	-1	-0.794	-0.889	39.741	-0.060	-0.060	0.000	0.000	0.000
224	A	241	ARG	1	0.791	0.875	33.025	0.098	0.098	0.000	0.000	0.000
225	A	242	TYR	0	-0.060	-0.043	33.550	0.001	0.001	0.000	0.000	0.000
226	A	243	LYS	1	0.832	0.909	40.341	0.060	0.060	0.000	0.000	0.000
227	A	244	GLU	-1	-0.852	-0.916	42.764	-0.050	-0.050	0.000	0.000	0.000
228	A	245	ILE	0	-0.046	-0.015	38.735	0.002	0.002	0.000	0.000	0.000
229	A	246	TYR	0	-0.036	-0.044	40.691	0.003	0.003	0.000	0.000	0.000
230	A	247	LYS	1	0.849	0.934	46.380	0.050	0.050	0.000	0.000	0.000
231	A	248	ASP	-1	-0.862	-0.938	49.036	-0.042	-0.042	0.000	0.000	0.000
232	A	249	LEU	0	-0.077	-0.026	47.590	0.001	0.001	0.000	0.000	0.000
233	A	250	ASP	-1	-0.820	-0.908	50.551	-0.034	-0.034	0.000	0.000	0.000
234	A	251	VAL	0	0.010	-0.003	51.716	-0.001	-0.001	0.000	0.000	0.000
235	A	252	GLU	-1	-0.791	-0.878	53.836	-0.032	-0.032	0.000	0.000	0.000
236	A	253	ALA	0	-0.027	-0.018	54.185	0.001	0.001	0.000	0.000	0.000
237	A	254	LEU	0	-0.039	-0.017	49.718	0.000	0.000	0.000	0.000	0.000
238	A	255	CYS	0	-0.014	0.007	53.156	0.000	0.000	0.000	0.000	0.000
239	A	256	LYS	1	0.929	0.968	56.250	0.030	0.030	0.000	0.000	0.000
240	A	257	GLY	0	-0.022	-0.014	56.458	-0.001	-0.001	0.000	0.000	0.000
241	A	258	ARG	1	0.823	0.886	50.605	0.038	0.038	0.000	0.000	0.000
242	A	259	PRO	0	0.005	0.007	57.220	0.000	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.750	-0.856	54.396	-0.035	-0.035	0.000	0.000	0.000
244	A	261	ILE	0	-0.034	-0.013	53.171	-0.001	-0.001	0.000	0.000	0.000
245	A	262	PRO	0	0.019	0.028	57.370	0.001	0.001	0.000	0.000	0.000
246	A	263	ALA	0	0.022	0.008	59.986	-0.001	-0.001	0.000	0.000	0.000
247	A	264	LYS	1	0.854	0.919	59.871	0.031	0.031	0.000	0.000	0.000
248	A	265	GLY	0	-0.047	-0.021	62.334	0.001	0.001	0.000	0.000	0.000
249	A	266	THR	0	-0.003	-0.014	62.368	0.000	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.904	-0.949	61.095	-0.030	-0.030	0.000	0.000	0.000
251	A	268	MET	0	-0.028	-0.002	57.824	-0.002	-0.002	0.000	0.000	0.000
252	A	269	GLY	0	0.046	0.037	57.129	-0.001	-0.001	0.000	0.000	0.000
253	A	270	ASP	-1	-0.778	-0.891	57.512	-0.032	-0.032	0.000	0.000	0.000
254	A	271	TYR	0	-0.051	-0.004	51.633	-0.002	-0.002	0.000	0.000	0.000
255	A	272	PHE	0	0.043	0.028	50.557	-0.002	-0.002	0.000	0.000	0.000
256	A	273	ARG	1	0.731	0.810	52.409	0.031	0.031	0.000	0.000	0.000
257	A	274	ASN	0	-0.036	-0.015	53.140	0.000	0.000	0.000	0.000	0.000
258	A	275	ASN	0	-0.038	-0.024	49.364	-0.002	-0.002	0.000	0.000	0.000
259	A	276	ILE	0	-0.012	0.000	47.220	-0.003	-0.003	0.000	0.000	0.000
260	A	277	ARG	1	0.853	0.916	46.858	0.041	0.041	0.000	0.000	0.000
261	A	278	ASN	0	0.036	0.012	45.210	-0.003	-0.003	0.000	0.000	0.000
262	A	279	TYR	0	-0.015	-0.014	42.998	-0.003	-0.003	0.000	0.000	0.000
263	A	280	TYR	0	-0.021	-0.055	42.242	-0.003	-0.003	0.000	0.000	0.000
264	A	281	ALA	0	-0.002	0.012	40.911	-0.003	-0.003	0.000	0.000	0.000
265	A	282	CYS	0	-0.052	-0.020	39.289	-0.005	-0.005	0.000	0.000	0.000
266	A	283	ILE	0	0.009	0.009	37.594	-0.005	-0.005	0.000	0.000	0.000
267	A	284	THR	0	-0.008	-0.008	36.333	-0.003	-0.003	0.000	0.000	0.000
268	A	285	GLY	0	0.051	0.011	35.117	-0.005	-0.005	0.000	0.000	0.000
269	A	286	VAL	0	-0.022	-0.013	32.925	-0.007	-0.007	0.000	0.000	0.000
270	A	287	ASP	-1	-0.783	-0.892	31.674	-0.107	-0.107	0.000	0.000	0.000
271	A	288	GLU	-1	-0.804	-0.874	30.639	-0.109	-0.109	0.000	0.000	0.000
272	A	289	ASN	0	-0.013	-0.023	28.471	-0.018	-0.018	0.000	0.000	0.000
273	A	290	VAL	0	0.005	0.007	27.132	-0.012	-0.012	0.000	0.000	0.000
274	A	291	GLY	0	0.045	0.011	26.074	-0.012	-0.012	0.000	0.000	0.000
275	A	292	ARG	1	0.845	0.903	24.215	0.147	0.147	0.000	0.000	0.000
276	A	293	ILE	0	0.012	0.013	22.258	-0.022	-0.022	0.000	0.000	0.000
277	A	294	ILE	0	-0.030	-0.013	21.217	-0.022	-0.022	0.000	0.000	0.000
278	A	295	GLU	-1	-0.954	-0.969	20.736	-0.218	-0.218	0.000	0.000	0.000
279	A	296	ALA	0	0.027	0.012	18.075	-0.032	-0.032	0.000	0.000	0.000
280	A	297	LEU	0	-0.011	-0.004	16.547	-0.051	-0.051	0.000	0.000	0.000
281	A	298	LYS	1	0.837	0.911	16.198	0.148	0.148	0.000	0.000	0.000
282	A	299	GLN	0	-0.033	-0.005	14.040	0.000	0.000	0.000	0.000	0.000
283	A	300	ASN	0	-0.039	-0.042	12.154	-0.179	-0.179	0.000	0.000	0.000
284	A	301	ASN	0	-0.008	0.002	11.198	-0.109	-0.109	0.000	0.000	0.000
285	A	302	LEU	0	0.023	0.018	12.166	0.012	0.012	0.000	0.000	0.000
286	A	303	PHE	0	-0.023	0.007	15.119	0.043	0.043	0.000	0.000	0.000
287	A	304	ASP	-1	-0.833	-0.931	17.834	-0.213	-0.213	0.000	0.000	0.000
288	A	305	ASN	0	0.046	0.022	16.167	0.052	0.052	0.000	0.000	0.000
289	A	306	THR	0	-0.024	-0.032	17.921	-0.006	-0.006	0.000	0.000	0.000
290	A	307	ILE	0	-0.004	0.010	20.385	0.011	0.011	0.000	0.000	0.000
291	A	308	VAL	0	-0.005	-0.002	22.400	-0.004	-0.004	0.000	0.000	0.000
292	A	309	VAL	0	-0.026	-0.020	24.900	0.012	0.012	0.000	0.000	0.000
293	A	310	PHE	0	0.023	0.011	28.557	-0.005	-0.005	0.000	0.000	0.000
294	A	311	THR	0	-0.019	-0.022	31.107	0.008	0.008	0.000	0.000	0.000
295	A	312	SER	0	-0.020	-0.057	34.376	-0.001	-0.001	0.000	0.000	0.000
296	A	313	ASP	-1	-0.702	-0.832	37.112	-0.066	-0.066	0.000	0.000	0.000
297	A	314	HIS	0	-0.092	-0.045	39.369	0.007	0.007	0.000	0.000	0.000
298	A	315	GLY	0	0.080	0.062	42.169	-0.002	-0.002	0.000	0.000	0.000
299	A	316	ILE	0	-0.113	-0.073	44.626	0.000	0.000	0.000	0.000	0.000
300	A	317	CYS	0	-0.031	-0.021	47.586	0.000	0.000	0.000	0.000	0.000
301	A	318	MET	0	-0.053	-0.017	48.058	0.000	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.049	0.017	51.466	0.000	0.000	0.000	0.000	0.000
303	A	320	ALA	0	0.000	-0.001	53.265	0.002	0.002	0.000	0.000	0.000
304	A	321	HIS	1	0.793	0.852	54.311	0.034	0.034	0.000	0.000	0.000
305	A	322	GLU	-1	-0.857	-0.930	57.671	-0.029	-0.029	0.000	0.000	0.000
306	A	323	ASN	0	-0.057	-0.030	54.444	0.000	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.060	0.017	54.253	-0.001	-0.001	0.000	0.000	0.000
308	A	325	GLY	0	0.003	0.004	50.757	-0.002	-0.002	0.000	0.000	0.000
309	A	326	LYS	1	0.800	0.867	44.946	0.052	0.052	0.000	0.000	0.000
310	A	327	ASP	-1	-0.858	-0.919	49.568	-0.040	-0.040	0.000	0.000	0.000
311	A	328	ILE	0	-0.010	-0.002	50.611	0.002	0.002	0.000	0.000	0.000
312	A	329	PHE	0	0.051	0.003	50.861	-0.002	-0.002	0.000	0.000	0.000
313	A	330	TYR	0	-0.007	0.010	51.908	0.000	0.000	0.000	0.000	0.000
314	A	331	GLU	-1	-0.697	-0.828	48.792	-0.043	-0.043	0.000	0.000	0.000
315	A	332	GLU	-1	-0.816	-0.875	47.769	-0.041	-0.041	0.000	0.000	0.000
316	A	333	SER	0	-0.024	-0.028	47.353	-0.003	-0.003	0.000	0.000	0.000
317	A	334	MET	0	-0.016	-0.003	46.138	-0.002	-0.002	0.000	0.000	0.000
318	A	335	ARG	1	0.834	0.906	41.351	0.051	0.051	0.000	0.000	0.000
319	A	336	ILE	0	-0.021	0.023	38.225	0.000	0.000	0.000	0.000	0.000
320	A	337	PRO	0	-0.022	0.000	35.942	0.002	0.002	0.000	0.000	0.000
321	A	338	MET	0	0.011	0.006	34.916	-0.003	-0.003	0.000	0.000	0.000
322	A	339	ILE	0	-0.026	0.003	30.803	0.004	0.004	0.000	0.000	0.000
323	A	340	LEU	0	0.011	0.011	28.404	-0.004	-0.004	0.000	0.000	0.000
324	A	341	SER	0	0.016	0.000	25.115	0.006	0.006	0.000	0.000	0.000
325	A	342	TRP	0	0.036	0.010	20.905	0.000	0.000	0.000	0.000	0.000
326	A	343	PRO	0	0.025	0.012	21.884	0.011	0.011	0.000	0.000	0.000
327	A	344	ASP	-1	-0.844	-0.903	18.526	-0.162	-0.162	0.000	0.000	0.000
328	A	345	GLN	0	-0.079	-0.034	21.770	0.010	0.010	0.000	0.000	0.000
329	A	346	ILE	0	-0.032	-0.002	25.141	0.011	0.011	0.000	0.000	0.000
330	A	347	LYS	1	0.956	0.982	27.532	0.052	0.052	0.000	0.000	0.000
331	A	348	PRO	0	-0.009	-0.004	28.518	0.004	0.004	0.000	0.000	0.000
332	A	349	ARG	1	0.781	0.883	31.326	0.067	0.067	0.000	0.000	0.000
333	A	350	LYS	1	0.933	0.983	35.025	0.055	0.055	0.000	0.000	0.000
334	A	351	SER	0	-0.050	-0.048	37.354	-0.001	-0.001	0.000	0.000	0.000
335	A	352	ASP	-1	-0.763	-0.873	37.714	-0.049	-0.049	0.000	0.000	0.000
336	A	353	PRO	0	-0.028	-0.015	39.720	-0.001	-0.001	0.000	0.000	0.000
337	A	354	LEU	0	-0.005	0.004	37.814	0.002	0.002	0.000	0.000	0.000
338	A	355	MET	0	-0.013	0.039	40.885	-0.003	-0.003	0.000	0.000	0.000
339	A	356	ILE	0	0.022	0.007	35.559	0.001	0.001	0.000	0.000	0.000
340	A	357	ALA	0	0.000	-0.004	39.897	-0.001	-0.001	0.000	0.000	0.000
341	A	358	PHE	0	0.012	-0.014	35.516	-0.002	-0.002	0.000	0.000	0.000
342	A	359	ALA	0	0.029	0.010	36.790	-0.003	-0.003	0.000	0.000	0.000
343	A	360	ASP	-1	-0.713	-0.855	37.913	-0.050	-0.050	0.000	0.000	0.000
344	A	361	LEU	0	-0.030	-0.013	32.618	-0.001	-0.001	0.000	0.000	0.000
345	A	362	TYR	0	-0.001	0.010	32.633	-0.004	-0.004	0.000	0.000	0.000
346	A	363	PRO	0	-0.008	-0.006	32.682	-0.003	-0.003	0.000	0.000	0.000
347	A	364	THR	0	0.009	-0.001	32.494	0.000	0.000	0.000	0.000	0.000
348	A	365	LEU	0	-0.002	-0.012	28.129	-0.002	-0.002	0.000	0.000	0.000
349	A	366	LEU	0	0.040	0.019	28.290	-0.004	-0.004	0.000	0.000	0.000
350	A	367	SER	0	-0.022	-0.054	28.647	0.000	0.000	0.000	0.000	0.000
351	A	368	MET	0	-0.081	-0.037	27.686	0.002	0.002	0.000	0.000	0.000
352	A	369	MET	0	-0.052	-0.013	24.065	-0.004	-0.004	0.000	0.000	0.000
353	A	370	GLY	0	0.026	0.026	24.501	-0.002	-0.002	0.000	0.000	0.000
354	A	371	PHE	0	-0.006	-0.016	22.759	0.008	0.008	0.000	0.000	0.000
355	A	372	SER	0	0.033	0.011	28.440	0.003	0.003	0.000	0.000	0.000
356	A	373	LYS	1	0.822	0.886	29.919	0.043	0.043	0.000	0.000	0.000
357	A	374	GLU	-1	-0.855	-0.905	28.744	-0.049	-0.049	0.000	0.000	0.000
358	A	375	ILE	0	-0.045	-0.003	32.241	-0.002	-0.002	0.000	0.000	0.000
359	A	376	PRO	0	-0.023	-0.010	34.796	0.004	0.004	0.000	0.000	0.000
360	A	377	GLU	-1	-0.900	-0.957	37.691	-0.032	-0.032	0.000	0.000	0.000
361	A	378	THR	0	-0.047	-0.029	40.075	0.001	0.001	0.000	0.000	0.000
362	A	379	VAL	0	-0.023	-0.001	37.199	0.000	0.000	0.000	0.000	0.000
363	A	380	GLN	0	-0.036	-0.026	40.649	0.001	0.001	0.000	0.000	0.000
364	A	381	THR	0	-0.084	-0.045	38.755	0.002	0.002	0.000	0.000	0.000
365	A	382	PHE	0	-0.027	-0.030	40.671	0.002	0.002	0.000	0.000	0.000
366	A	383	ASP	-1	-0.720	-0.810	35.218	-0.057	-0.057	0.000	0.000	0.000
367	A	384	LEU	0	-0.048	-0.030	36.313	0.004	0.004	0.000	0.000	0.000
368	A	385	SER	0	-0.003	-0.021	31.965	-0.001	-0.001	0.000	0.000	0.000
369	A	386	ASN	0	-0.010	-0.009	33.116	-0.002	-0.002	0.000	0.000	0.000
370	A	387	GLU	-1	-0.800	-0.868	35.147	-0.042	-0.042	0.000	0.000	0.000
371	A	388	VAL	0	-0.002	-0.004	31.653	-0.001	-0.001	0.000	0.000	0.000
372	A	389	LEU	0	0.031	0.017	28.317	-0.003	-0.003	0.000	0.000	0.000
373	A	390	THR	0	-0.037	-0.034	31.892	0.000	0.000	0.000	0.000	0.000
374	A	391	GLY	0	-0.004	0.005	34.581	0.001	0.001	0.000	0.000	0.000
375	A	392	LYS	1	0.787	0.886	37.344	0.039	0.039	0.000	0.000	0.000
376	A	393	ASN	0	0.007	-0.007	39.891	0.001	0.001	0.000	0.000	0.000
377	A	394	LYS	1	0.924	0.973	42.269	0.040	0.040	0.000	0.000	0.000
378	A	395	LYS	1	0.913	0.947	44.278	0.034	0.034	0.000	0.000	0.000
379	A	396	ASP	-1	-0.863	-0.932	46.710	-0.032	-0.032	0.000	0.000	0.000
380	A	397	LEU	0	-0.063	-0.015	42.268	0.000	0.000	0.000	0.000	0.000
381	A	398	VAL	0	-0.034	-0.020	46.525	-0.001	-0.001	0.000	0.000	0.000
382	A	399	GLN	0	-0.036	-0.028	42.323	0.001	0.001	0.000	0.000	0.000
383	A	400	PRO	0	-0.015	0.000	46.344	0.001	0.001	0.000	0.000	0.000
384	A	401	TYR	0	0.008	-0.001	48.147	-0.001	-0.001	0.000	0.000	0.000
385	A	402	TYR	0	-0.025	-0.027	47.963	0.001	0.001	0.000	0.000	0.000
386	A	403	PHE	0	0.002	0.021	50.595	-0.001	-0.001	0.000	0.000	0.000
387	A	404	VAL	0	-0.033	-0.022	51.282	0.002	0.002	0.000	0.000	0.000
388	A	405	LYS	1	0.881	0.938	53.062	0.027	0.027	0.000	0.000	0.000
389	A	406	PHE	0	0.022	0.005	52.021	0.001	0.001	0.000	0.000	0.000
390	A	407	ASP	-1	-0.812	-0.883	53.766	-0.029	-0.029	0.000	0.000	0.000
391	A	408	ASN	0	-0.074	-0.053	56.970	0.001	0.001	0.000	0.000	0.000
392	A	409	HIS	0	0.021	-0.002	52.807	-0.001	-0.001	0.000	0.000	0.000
393	A	410	ALA	0	-0.024	-0.002	56.578	0.000	0.000	0.000	0.000	0.000
394	A	411	THR	0	-0.020	-0.014	58.949	0.001	0.001	0.000	0.000	0.000
395	A	412	GLY	0	-0.026	-0.015	56.668	-0.001	-0.001	0.000	0.000	0.000
396	A	413	TYR	0	0.005	-0.006	55.104	0.002	0.002	0.000	0.000	0.000
397	A	414	ARG	1	0.790	0.882	53.197	0.030	0.030	0.000	0.000	0.000
398	A	415	GLY	0	0.036	0.004	53.416	0.001	0.001	0.000	0.000	0.000
399	A	416	LEU	0	-0.059	-0.020	51.776	-0.001	-0.001	0.000	0.000	0.000
400	A	417	ARG	1	0.798	0.863	46.153	0.043	0.043	0.000	0.000	0.000
401	A	418	THR	0	0.015	-0.012	49.800	-0.001	-0.001	0.000	0.000	0.000
402	A	419	ASP	-1	-0.816	-0.912	49.385	-0.032	-0.032	0.000	0.000	0.000
403	A	420	ARG	1	0.775	0.877	50.357	0.024	0.024	0.000	0.000	0.000
404	A	421	TYR	0	-0.003	-0.011	53.853	0.001	0.001	0.000	0.000	0.000
405	A	422	THR	0	-0.014	-0.014	52.900	-0.002	-0.002	0.000	0.000	0.000
406	A	423	TYR	0	-0.018	-0.036	54.888	0.002	0.002	0.000	0.000	0.000
407	A	424	ALA	0	0.020	0.001	55.500	-0.001	-0.001	0.000	0.000	0.000
408	A	425	VAL	0	-0.019	-0.002	57.571	0.001	0.001	0.000	0.000	0.000
409	A	426	HIS	0	0.008	0.001	58.799	-0.001	-0.001	0.000	0.000	0.000
410	A	427	ALA	0	0.012	-0.007	60.666	0.001	0.001	0.000	0.000	0.000
411	A	428	THR	0	0.023	-0.007	61.500	-0.001	-0.001	0.000	0.000	0.000
412	A	429	ASP	-1	-0.867	-0.925	63.368	-0.023	-0.023	0.000	0.000	0.000
413	A	430	GLY	0	0.012	0.005	62.997	0.001	0.001	0.000	0.000	0.000
414	A	431	LYS	1	0.784	0.890	64.006	0.022	0.022	0.000	0.000	0.000
415	A	432	ILE	0	-0.023	-0.014	62.211	-0.001	-0.001	0.000	0.000	0.000
416	A	433	ASP	-1	-0.834	-0.894	64.561	-0.022	-0.022	0.000	0.000	0.000
417	A	434	ASN	0	-0.028	-0.016	63.361	0.001	0.001	0.000	0.000	0.000
418	A	435	VAL	0	-0.006	-0.002	62.669	0.000	0.000	0.000	0.000	0.000
419	A	436	ILE	0	-0.007	0.009	59.583	0.001	0.001	0.000	0.000	0.000
420	A	437	LEU	0	-0.039	-0.014	58.921	0.000	0.000	0.000	0.000	0.000
421	A	438	PHE	0	0.041	0.030	57.153	0.001	0.001	0.000	0.000	0.000
422	A	439	ASP	-1	-0.744	-0.849	57.845	-0.026	-0.026	0.000	0.000	0.000
423	A	440	ARG	1	0.841	0.907	50.362	0.036	0.036	0.000	0.000	0.000
424	A	441	THR	0	-0.033	-0.017	55.365	-0.001	-0.001	0.000	0.000	0.000
425	A	442	ASN	0	-0.088	-0.059	56.907	0.001	0.001	0.000	0.000	0.000
426	A	443	ASP	-1	-0.803	-0.895	58.951	-0.027	-0.027	0.000	0.000	0.000
427	A	444	PRO	0	-0.017	-0.001	54.456	-0.001	-0.001	0.000	0.000	0.000
428	A	445	HIS	0	0.006	0.012	54.263	-0.002	-0.002	0.000	0.000	0.000
429	A	446	GLU	-1	-0.824	-0.885	53.642	-0.035	-0.035	0.000	0.000	0.000
430	A	447	MET	0	-0.007	-0.008	57.780	-0.001	-0.001	0.000	0.000	0.000
431	A	448	ASN	0	-0.026	-0.012	61.236	0.001	0.001	0.000	0.000	0.000
432	A	449	ASN	0	0.034	0.013	62.682	0.000	0.000	0.000	0.000	0.000
433	A	450	ILE	0	0.015	-0.001	61.878	0.001	0.001	0.000	0.000	0.000
434	A	451	ALA	0	0.038	0.021	63.548	0.001	0.001	0.000	0.000	0.000
435	A	452	SER	0	-0.025	-0.024	65.161	0.001	0.001	0.000	0.000	0.000
436	A	453	GLN	0	-0.027	-0.012	67.312	0.001	0.001	0.000	0.000	0.000
437	A	454	GLN	0	-0.036	-0.015	64.634	0.000	0.000	0.000	0.000	0.000
438	A	455	LEU	0	0.060	0.042	65.848	0.000	0.000	0.000	0.000	0.000
439	A	456	LYS	1	0.973	0.984	66.176	0.017	0.017	0.000	0.000	0.000
440	A	457	LEU	0	0.001	0.016	59.813	0.000	0.000	0.000	0.000	0.000
441	A	458	THR	0	0.064	0.023	62.010	-0.001	-0.001	0.000	0.000	0.000
442	A	459	HIS	0	0.008	0.009	62.812	-0.001	-0.001	0.000	0.000	0.000
443	A	460	THR	0	-0.043	-0.043	59.664	0.000	0.000	0.000	0.000	0.000
444	A	461	PHE	0	0.040	0.015	56.102	0.000	0.000	0.000	0.000	0.000
445	A	462	ASN	0	0.057	0.049	58.410	-0.001	-0.001	0.000	0.000	0.000
446	A	463	ARG	1	0.897	0.960	59.988	0.020	0.020	0.000	0.000	0.000
447	A	464	GLN	0	0.008	0.018	52.997	0.001	0.001	0.000	0.000	0.000
448	A	465	LEU	0	0.024	0.005	54.305	-0.001	-0.001	0.000	0.000	0.000
449	A	466	LYS	1	0.750	0.867	55.646	0.021	0.021	0.000	0.000	0.000
450	A	467	THR	0	0.034	0.005	54.438	0.000	0.000	0.000	0.000	0.000
451	A	468	TRP	0	0.025	0.007	45.960	0.000	0.000	0.000	0.000	0.000
452	A	469	LEU	0	-0.025	-0.005	51.746	-0.001	-0.001	0.000	0.000	0.000
453	A	470	GLU	-1	-0.836	-0.910	53.471	-0.022	-0.022	0.000	0.000	0.000
454	A	471	LYS	1	0.862	0.954	45.722	0.034	0.034	0.000	0.000	0.000
455	A	472	THR	0	-0.065	-0.045	47.565	-0.001	-0.001	0.000	0.000	0.000
456	A	473	ASN	0	-0.026	-0.003	49.794	0.000	0.000	0.000	0.000	0.000
457	A	474	ASP	-1	-0.722	-0.846	52.041	-0.032	-0.032	0.000	0.000	0.000
458	A	475	PRO	0	0.031	-0.006	53.585	0.001	0.001	0.000	0.000	0.000
459	A	476	PHE	0	0.034	0.008	56.351	0.001	0.001	0.000	0.000	0.000
460	A	477	ALA	0	0.011	0.009	56.739	0.001	0.001	0.000	0.000	0.000
461	A	478	GLN	0	0.007	0.016	58.496	0.001	0.001	0.000	0.000	0.000
462	A	479	TYR	0	0.001	0.026	59.360	0.001	0.001	0.000	0.000	0.000
463	A	480	ILE	0	0.011	0.008	58.855	0.001	0.001	0.000	0.000	0.000
464	A	481	LYS	1	0.859	0.934	63.113	0.021	0.021	0.000	0.000	0.000
465	A	482	LEU	0	-0.034	-0.008	62.885	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLY)