FMO DATABASE

FMODB ID: K98Q3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9679564.315706
FMO2-HF: Nuclear repulsion	9490618.026385
FMO2-HF: Total energy	-188946.289322
FMO2-MP2: Total energy	-189492.451616

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.
-2.615	-1.029	0.003	-0.684	-0.905	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 : 0.006 / q_NPA : -0.008

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	-0.050	-0.019	3.352	-1.279	0.264	0.004	-0.676	-0.871
4	A	21	ALA	0	0.017	0.019	4.679	-0.892	-0.849	-0.001	-0.008	-0.034
5	A	22	GLN	0	0.014	0.007	5.939	0.172	0.172	0.000	0.000	0.000
6	A	23	GLU	-1	-0.976	-0.993	7.828	-0.101	-0.101	0.000	0.000	0.000
7	A	24	LYS	1	0.904	0.975	11.354	0.166	0.166	0.000	0.000	0.000
8	A	25	GLN	0	0.026	0.004	13.561	0.057	0.057	0.000	0.000	0.000
9	A	26	PRO	0	-0.017	-0.020	15.626	0.008	0.008	0.000	0.000	0.000
10	A	27	THR	0	0.005	0.005	18.960	0.017	0.017	0.000	0.000	0.000
11	A	28	PRO	0	-0.043	-0.001	18.860	-0.025	-0.025	0.000	0.000	0.000
12	A	29	ASN	0	0.065	0.050	15.534	0.019	0.019	0.000	0.000	0.000
13	A	30	LEU	0	-0.008	-0.005	19.683	0.019	0.019	0.000	0.000	0.000
14	A	31	VAL	0	0.001	0.007	21.059	-0.008	-0.008	0.000	0.000	0.000
15	A	32	PHE	0	0.008	-0.010	23.744	0.011	0.011	0.000	0.000	0.000
16	A	33	ILE	0	0.009	-0.002	25.684	0.000	0.000	0.000	0.000	0.000
17	A	34	MET	0	-0.024	-0.004	29.203	0.010	0.010	0.000	0.000	0.000
18	A	35	ALA	0	0.005	0.018	32.927	-0.003	-0.003	0.000	0.000	0.000
19	A	36	ASP	-1	-0.752	-0.860	35.492	-0.071	-0.071	0.000	0.000	0.000
20	A	37	GLN	0	-0.017	0.006	38.716	0.002	0.002	0.000	0.000	0.000
21	A	38	TYR	0	0.015	0.003	36.862	0.000	0.000	0.000	0.000	0.000
22	A	39	ARG	1	0.814	0.876	40.608	0.057	0.057	0.000	0.000	0.000
23	A	40	GLY	0	-0.004	-0.008	40.932	-0.002	-0.002	0.000	0.000	0.000
24	A	41	ASP	-1	-0.873	-0.953	41.499	-0.058	-0.058	0.000	0.000	0.000
25	A	42	ALA	0	-0.044	0.001	41.907	0.001	0.001	0.000	0.000	0.000
26	A	43	ILE	0	0.016	-0.006	37.002	-0.004	-0.004	0.000	0.000	0.000
27	A	44	GLY	0	0.068	0.039	39.078	0.004	0.004	0.000	0.000	0.000
28	A	45	CYS	0	-0.073	-0.037	37.028	0.004	0.004	0.000	0.000	0.000
29	A	46	ILE	0	-0.112	-0.053	39.625	0.003	0.003	0.000	0.000	0.000
30	A	47	GLY	0	-0.034	-0.016	42.225	0.003	0.003	0.000	0.000	0.000
31	A	48	LYS	1	0.895	0.960	44.833	0.055	0.055	0.000	0.000	0.000
32	A	49	GLU	-1	-0.731	-0.824	45.311	-0.054	-0.054	0.000	0.000	0.000
33	A	50	PRO	0	-0.036	-0.002	44.872	-0.002	-0.002	0.000	0.000	0.000
34	A	51	VAL	0	0.000	0.007	40.714	0.000	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.920	0.944	39.147	0.061	0.061	0.000	0.000	0.000
36	A	53	THR	0	0.030	0.021	35.810	0.000	0.000	0.000	0.000	0.000
37	A	54	PRO	0	0.021	0.018	33.687	-0.001	-0.001	0.000	0.000	0.000
38	A	55	HIS	0	0.019	0.008	29.275	-0.008	-0.008	0.000	0.000	0.000
39	A	56	LEU	0	0.009	0.005	30.351	-0.006	-0.006	0.000	0.000	0.000
40	A	57	ASP	-1	-0.834	-0.919	32.465	-0.083	-0.083	0.000	0.000	0.000
41	A	58	LYS	1	0.892	0.959	27.530	0.125	0.125	0.000	0.000	0.000
42	A	59	LEU	0	0.043	0.036	26.671	-0.003	-0.003	0.000	0.000	0.000
43	A	60	ALA	0	0.001	-0.011	29.263	-0.001	-0.001	0.000	0.000	0.000
44	A	61	SER	0	-0.145	-0.083	30.669	0.003	0.003	0.000	0.000	0.000
45	A	62	GLU	-1	-0.894	-0.966	25.141	-0.162	-0.162	0.000	0.000	0.000
46	A	63	GLY	0	-0.007	-0.009	27.853	-0.008	-0.008	0.000	0.000	0.000
47	A	64	ILE	0	-0.023	-0.002	30.023	0.010	0.010	0.000	0.000	0.000
48	A	65	ASN	0	0.042	0.016	33.310	-0.005	-0.005	0.000	0.000	0.000
49	A	66	PHE	0	0.012	-0.008	33.805	0.006	0.006	0.000	0.000	0.000
50	A	67	THR	0	-0.011	-0.014	38.260	0.000	0.000	0.000	0.000	0.000
51	A	68	ASN	0	-0.070	-0.027	41.463	0.003	0.003	0.000	0.000	0.000
52	A	69	ALA	0	0.000	0.017	39.274	0.002	0.002	0.000	0.000	0.000
53	A	70	ILE	0	0.002	-0.002	41.313	0.002	0.002	0.000	0.000	0.000
54	A	71	SER	0	-0.001	-0.020	41.733	-0.003	-0.003	0.000	0.000	0.000
55	A	72	SER	0	0.003	-0.027	43.207	0.002	0.002	0.000	0.000	0.000
56	A	73	TYR	0	-0.013	-0.016	45.049	0.004	0.004	0.000	0.000	0.000
57	A	74	PRO	0	-0.019	0.006	45.021	-0.003	-0.003	0.000	0.000	0.000
58	A	75	VAL	0	0.020	-0.006	45.108	0.001	0.001	0.000	0.000	0.000
59	A	76	SER	0	-0.004	-0.010	41.535	-0.003	-0.003	0.000	0.000	0.000
60	A	77	SER	0	0.006	0.015	41.503	-0.001	-0.001	0.000	0.000	0.000
61	A	78	PRO	0	0.019	0.011	41.911	-0.002	-0.002	0.000	0.000	0.000
62	A	79	ALA	0	0.026	0.029	40.943	-0.001	-0.001	0.000	0.000	0.000
63	A	80	ARG	1	0.860	0.911	35.482	0.084	0.084	0.000	0.000	0.000
64	A	81	GLY	0	0.056	0.026	37.797	-0.003	-0.003	0.000	0.000	0.000
65	A	82	MET	0	-0.054	-0.013	39.723	0.001	0.001	0.000	0.000	0.000
66	A	83	LEU	0	-0.031	0.010	33.269	-0.001	-0.001	0.000	0.000	0.000
67	A	84	MET	0	-0.024	-0.016	32.133	-0.004	-0.004	0.000	0.000	0.000
68	A	85	THR	0	-0.004	-0.039	35.311	0.000	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.059	0.046	38.051	0.001	0.001	0.000	0.000	0.000
70	A	87	MET	0	-0.043	-0.005	38.726	0.005	0.005	0.000	0.000	0.000
71	A	88	TYR	0	0.067	0.013	42.440	-0.001	-0.001	0.000	0.000	0.000
72	A	89	PRO	0	0.005	-0.013	45.287	0.000	0.000	0.000	0.000	0.000
73	A	90	ILE	0	0.005	0.005	46.843	0.000	0.000	0.000	0.000	0.000
74	A	91	GLY	0	0.014	0.011	46.139	0.001	0.001	0.000	0.000	0.000
75	A	92	SER	0	-0.038	-0.016	42.340	-0.001	-0.001	0.000	0.000	0.000
76	A	93	LYS	1	0.945	0.964	43.803	0.048	0.048	0.000	0.000	0.000
77	A	94	VAL	0	-0.010	0.017	42.197	0.001	0.001	0.000	0.000	0.000
78	A	95	THR	0	0.017	-0.007	45.564	-0.001	-0.001	0.000	0.000	0.000
79	A	96	GLY	0	0.068	0.042	47.933	0.002	0.002	0.000	0.000	0.000
80	A	97	ASN	0	0.021	-0.011	45.671	-0.005	-0.005	0.000	0.000	0.000
81	A	98	CYS	0	-0.029	0.018	43.721	0.001	0.001	0.000	0.000	0.000
82	A	99	ASN	0	0.042	0.011	45.820	0.000	0.000	0.000	0.000	0.000
83	A	100	SER	0	0.037	0.007	48.154	0.001	0.001	0.000	0.000	0.000
84	A	101	GLU	-1	-1.024	-1.002	50.864	-0.039	-0.039	0.000	0.000	0.000
85	A	102	THR	0	0.021	-0.017	48.948	0.001	0.001	0.000	0.000	0.000
86	A	103	ALA	0	0.035	0.022	49.172	0.000	0.000	0.000	0.000	0.000
87	A	104	PRO	0	-0.066	-0.030	50.135	0.000	0.000	0.000	0.000	0.000
88	A	105	TYR	0	-0.011	-0.010	52.354	0.002	0.002	0.000	0.000	0.000
89	A	106	GLY	0	-0.019	0.003	48.784	0.000	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.057	-0.014	46.687	-0.001	-0.001	0.000	0.000	0.000
91	A	108	GLU	-1	-0.874	-0.949	42.859	-0.059	-0.059	0.000	0.000	0.000
92	A	109	LEU	0	-0.012	0.014	36.377	0.002	0.002	0.000	0.000	0.000
93	A	110	SER	0	0.009	-0.002	40.964	0.001	0.001	0.000	0.000	0.000
94	A	111	GLN	0	0.040	0.001	37.778	-0.003	-0.003	0.000	0.000	0.000
95	A	112	ASN	0	-0.014	-0.013	37.835	-0.003	-0.003	0.000	0.000	0.000
96	A	113	ALA	0	-0.051	-0.010	38.637	0.001	0.001	0.000	0.000	0.000
97	A	114	ARG	1	0.874	0.925	30.920	0.080	0.080	0.000	0.000	0.000
98	A	115	CYS	0	-0.024	-0.003	33.337	0.003	0.003	0.000	0.000	0.000
99	A	116	TRP	0	0.065	0.030	26.983	-0.005	-0.005	0.000	0.000	0.000
100	A	117	SER	0	-0.020	-0.032	28.105	-0.004	-0.004	0.000	0.000	0.000
101	A	118	ASP	-1	-0.792	-0.898	27.795	-0.097	-0.097	0.000	0.000	0.000
102	A	119	VAL	0	-0.020	-0.003	28.407	-0.001	-0.001	0.000	0.000	0.000
103	A	120	LEU	0	0.028	0.003	24.236	-0.002	-0.002	0.000	0.000	0.000
104	A	121	LYS	1	0.930	0.990	23.947	0.117	0.117	0.000	0.000	0.000
105	A	122	ASP	-1	-0.836	-0.903	24.365	-0.096	-0.096	0.000	0.000	0.000
106	A	123	GLN	0	-0.108	-0.040	23.866	0.003	0.003	0.000	0.000	0.000
107	A	124	GLY	0	-0.001	0.004	20.629	-0.008	-0.008	0.000	0.000	0.000
108	A	125	TYR	0	-0.050	-0.030	19.141	-0.020	-0.020	0.000	0.000	0.000
109	A	126	ASN	0	-0.022	-0.006	16.394	-0.010	-0.010	0.000	0.000	0.000
110	A	127	MET	0	-0.034	-0.002	19.381	-0.008	-0.008	0.000	0.000	0.000
111	A	128	GLY	0	0.000	-0.004	22.701	0.000	0.000	0.000	0.000	0.000
112	A	129	TYR	0	-0.062	-0.058	23.870	0.003	0.003	0.000	0.000	0.000
113	A	130	ILE	0	-0.020	-0.006	23.940	0.003	0.003	0.000	0.000	0.000
114	A	131	GLY	0	0.026	0.014	28.330	0.001	0.001	0.000	0.000	0.000
115	A	132	LYS	1	0.810	0.910	31.944	0.079	0.079	0.000	0.000	0.000
116	A	133	TRP	0	0.026	0.048	32.702	-0.005	-0.005	0.000	0.000	0.000
117	A	134	HIS	0	-0.037	-0.019	35.765	0.001	0.001	0.000	0.000	0.000
118	A	135	LEU	0	0.021	0.013	36.574	0.003	0.003	0.000	0.000	0.000
119	A	136	ASP	-1	-0.771	-0.878	38.244	-0.074	-0.074	0.000	0.000	0.000
120	A	137	ALA	0	0.011	0.004	41.447	0.001	0.001	0.000	0.000	0.000
121	A	138	PRO	0	-0.052	-0.018	45.019	0.000	0.000	0.000	0.000	0.000
122	A	139	TYR	0	0.002	0.002	43.302	0.003	0.003	0.000	0.000	0.000
123	A	140	LYS	1	0.886	0.959	47.830	0.037	0.037	0.000	0.000	0.000
124	A	141	PRO	0	0.027	0.008	48.245	0.001	0.001	0.000	0.000	0.000
125	A	142	TYR	0	0.055	0.004	47.207	-0.001	-0.001	0.000	0.000	0.000
126	A	143	VAL	0	0.046	0.041	41.794	0.001	0.001	0.000	0.000	0.000
127	A	144	ASP	-1	-0.830	-0.911	44.852	-0.049	-0.049	0.000	0.000	0.000
128	A	145	THR	0	0.034	0.027	41.726	-0.002	-0.002	0.000	0.000	0.000
129	A	146	TYR	0	0.044	0.002	43.914	0.001	0.001	0.000	0.000	0.000
130	A	147	ASN	0	-0.063	-0.025	43.521	0.003	0.003	0.000	0.000	0.000
131	A	148	ASN	0	-0.002	-0.014	45.099	0.000	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.832	0.918	48.736	0.047	0.047	0.000	0.000	0.000
133	A	150	GLY	0	0.021	0.010	51.921	0.000	0.000	0.000	0.000	0.000
134	A	151	LYS	1	0.903	0.953	54.953	0.037	0.037	0.000	0.000	0.000
135	A	152	VAL	0	-0.035	-0.035	51.092	0.001	0.001	0.000	0.000	0.000
136	A	153	ALA	0	0.022	0.036	48.314	-0.001	-0.001	0.000	0.000	0.000
137	A	154	TRP	0	0.031	-0.014	45.670	-0.001	-0.001	0.000	0.000	0.000
138	A	155	ASN	0	0.001	-0.007	40.564	-0.005	-0.005	0.000	0.000	0.000
139	A	156	GLU	-1	-0.751	-0.838	41.445	-0.056	-0.056	0.000	0.000	0.000
140	A	157	TRP	0	0.019	0.006	34.957	-0.002	-0.002	0.000	0.000	0.000
141	A	158	CYS	0	-0.008	0.014	34.887	0.001	0.001	0.000	0.000	0.000
142	A	159	PRO	0	-0.015	0.007	34.916	-0.005	-0.005	0.000	0.000	0.000
143	A	160	PRO	0	0.056	-0.004	31.545	-0.002	-0.002	0.000	0.000	0.000
144	A	161	GLU	-1	-0.865	-0.926	32.692	-0.074	-0.074	0.000	0.000	0.000
145	A	162	ARG	1	0.776	0.869	35.029	0.068	0.068	0.000	0.000	0.000
146	A	163	ARG	1	0.855	0.920	29.868	0.101	0.101	0.000	0.000	0.000
147	A	164	HIS	1	0.774	0.897	30.973	0.076	0.076	0.000	0.000	0.000
148	A	165	GLY	0	0.100	0.042	28.165	-0.003	-0.003	0.000	0.000	0.000
149	A	166	PHE	0	-0.022	-0.005	26.166	-0.011	-0.011	0.000	0.000	0.000
150	A	167	ASP	-1	-0.892	-0.943	23.353	-0.139	-0.139	0.000	0.000	0.000
151	A	168	HIS	0	-0.061	-0.021	22.140	0.004	0.004	0.000	0.000	0.000
152	A	169	TRP	0	0.035	-0.011	24.264	0.000	0.000	0.000	0.000	0.000
153	A	170	ILE	0	0.008	-0.007	25.097	0.002	0.002	0.000	0.000	0.000
154	A	171	ALA	0	0.017	0.016	29.033	-0.002	-0.002	0.000	0.000	0.000
155	A	172	TYR	0	0.013	0.019	32.271	0.007	0.007	0.000	0.000	0.000
156	A	173	GLY	0	0.060	0.042	36.056	-0.002	-0.002	0.000	0.000	0.000
157	A	174	THR	0	0.024	-0.028	38.941	-0.002	-0.002	0.000	0.000	0.000
158	A	175	TYR	0	-0.040	-0.032	39.658	0.004	0.004	0.000	0.000	0.000
159	A	176	ASP	-1	-0.843	-0.933	40.397	-0.069	-0.069	0.000	0.000	0.000
160	A	177	TYR	0	0.004	0.025	42.251	0.001	0.001	0.000	0.000	0.000
161	A	178	HIS	0	0.020	-0.018	38.807	-0.005	-0.005	0.000	0.000	0.000
162	A	179	LEU	0	-0.021	-0.004	38.165	-0.005	-0.005	0.000	0.000	0.000
163	A	180	LYS	1	0.924	0.982	38.654	0.064	0.064	0.000	0.000	0.000
164	A	181	PRO	0	0.008	0.024	35.223	0.004	0.004	0.000	0.000	0.000
165	A	182	MET	0	-0.040	-0.018	36.447	0.000	0.000	0.000	0.000	0.000
166	A	183	TYR	0	-0.052	-0.055	32.144	-0.002	-0.002	0.000	0.000	0.000
167	A	184	TRP	0	-0.019	0.006	33.340	0.003	0.003	0.000	0.000	0.000
168	A	185	ASN	0	-0.004	-0.002	28.358	-0.004	-0.004	0.000	0.000	0.000
169	A	186	THR	0	0.058	0.018	25.528	0.006	0.006	0.000	0.000	0.000
170	A	187	THR	0	0.003	-0.002	27.985	0.004	0.004	0.000	0.000	0.000
171	A	188	ALA	0	-0.028	0.012	30.592	0.006	0.006	0.000	0.000	0.000
172	A	189	PRO	0	0.027	0.013	33.557	0.000	0.000	0.000	0.000	0.000
173	A	190	ARG	1	0.840	0.889	36.942	0.054	0.054	0.000	0.000	0.000
174	A	191	ASP	-1	-0.916	-0.959	39.462	-0.056	-0.056	0.000	0.000	0.000
175	A	192	SER	0	-0.091	-0.044	36.776	0.002	0.002	0.000	0.000	0.000
176	A	193	PHE	0	-0.021	0.014	35.966	-0.005	-0.005	0.000	0.000	0.000
177	A	194	TYR	0	-0.031	-0.038	29.935	0.002	0.002	0.000	0.000	0.000
178	A	195	TYR	0	-0.004	-0.018	36.048	-0.002	-0.002	0.000	0.000	0.000
179	A	196	VAL	0	0.017	0.008	32.273	-0.002	-0.002	0.000	0.000	0.000
180	A	197	ASN	0	-0.028	-0.017	35.229	0.003	0.003	0.000	0.000	0.000
181	A	198	GLN	0	-0.002	-0.018	30.168	-0.004	-0.004	0.000	0.000	0.000
182	A	199	TRP	0	-0.010	0.004	34.800	0.000	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.053	0.021	33.615	-0.006	-0.006	0.000	0.000	0.000
184	A	201	PRO	0	0.034	0.004	31.984	-0.007	-0.007	0.000	0.000	0.000
185	A	202	GLU	-1	-0.851	-0.907	30.188	-0.111	-0.111	0.000	0.000	0.000
186	A	203	TYR	0	0.015	0.030	28.784	-0.013	-0.013	0.000	0.000	0.000
187	A	204	GLU	-1	-0.792	-0.908	27.690	-0.126	-0.126	0.000	0.000	0.000
188	A	205	ALA	0	0.030	0.020	26.135	-0.013	-0.013	0.000	0.000	0.000
189	A	206	SER	0	0.003	0.006	24.276	-0.020	-0.020	0.000	0.000	0.000
190	A	207	LYS	1	0.845	0.932	22.985	0.160	0.160	0.000	0.000	0.000
191	A	208	ALA	0	0.012	0.003	22.207	-0.017	-0.017	0.000	0.000	0.000
192	A	209	ILE	0	0.000	0.003	19.326	-0.024	-0.024	0.000	0.000	0.000
193	A	210	GLU	-1	-0.902	-0.941	18.248	-0.251	-0.251	0.000	0.000	0.000
194	A	211	TYR	0	-0.026	-0.014	17.271	-0.036	-0.036	0.000	0.000	0.000
195	A	212	ILE	0	0.019	-0.004	16.165	-0.032	-0.032	0.000	0.000	0.000
196	A	213	ASN	0	0.010	0.007	14.069	-0.075	-0.075	0.000	0.000	0.000
197	A	214	GLY	0	-0.056	-0.022	12.384	-0.102	-0.102	0.000	0.000	0.000
198	A	215	GLN	0	-0.020	-0.004	12.570	-0.019	-0.019	0.000	0.000	0.000
199	A	216	LYS	1	0.929	0.971	8.251	1.083	1.083	0.000	0.000	0.000
200	A	217	ASP	-1	-0.928	-0.976	6.335	-0.971	-0.971	0.000	0.000	0.000
201	A	218	GLN	0	-0.047	-0.024	7.443	0.118	0.118	0.000	0.000	0.000
202	A	219	LYS	1	0.907	0.979	9.341	0.484	0.484	0.000	0.000	0.000
203	A	220	GLN	0	-0.026	-0.010	10.583	0.068	0.068	0.000	0.000	0.000
204	A	221	PRO	0	0.021	0.030	14.270	-0.043	-0.043	0.000	0.000	0.000
205	A	222	PHE	0	-0.012	-0.004	15.668	0.017	0.017	0.000	0.000	0.000
206	A	223	ALA	0	0.020	-0.001	18.629	0.008	0.008	0.000	0.000	0.000
207	A	224	LEU	0	-0.058	-0.029	21.252	0.001	0.001	0.000	0.000	0.000
208	A	225	VAL	0	-0.017	0.002	23.385	0.005	0.005	0.000	0.000	0.000
209	A	226	VAL	0	-0.015	-0.009	25.511	-0.003	-0.003	0.000	0.000	0.000
210	A	227	SER	0	-0.048	-0.033	28.198	0.006	0.006	0.000	0.000	0.000
211	A	228	MET	0	0.044	0.021	29.293	0.005	0.005	0.000	0.000	0.000
212	A	229	ASN	0	-0.015	-0.012	33.678	0.006	0.006	0.000	0.000	0.000
213	A	230	PRO	0	0.008	0.010	36.231	0.003	0.003	0.000	0.000	0.000
214	A	231	PRO	0	-0.012	-0.003	37.292	-0.004	-0.004	0.000	0.000	0.000
215	A	232	HIS	1	0.917	0.965	40.475	0.071	0.071	0.000	0.000	0.000
216	A	233	THR	0	-0.034	-0.033	42.482	0.000	0.000	0.000	0.000	0.000
217	A	234	GLY	0	0.048	0.054	44.117	-0.002	-0.002	0.000	0.000	0.000
218	A	235	TYR	0	0.041	-0.011	44.073	-0.003	-0.003	0.000	0.000	0.000
219	A	236	GLU	-1	-0.881	-0.953	44.753	-0.056	-0.056	0.000	0.000	0.000
220	A	237	LEU	0	-0.084	-0.012	42.764	0.000	0.000	0.000	0.000	0.000
221	A	238	VAL	0	0.034	0.005	39.296	-0.004	-0.004	0.000	0.000	0.000
222	A	239	PRO	0	-0.011	-0.010	37.082	0.004	0.004	0.000	0.000	0.000
223	A	240	ASP	-1	-0.833	-0.924	40.340	-0.059	-0.059	0.000	0.000	0.000
224	A	241	ARG	1	0.908	0.950	34.027	0.092	0.092	0.000	0.000	0.000
225	A	242	TYR	0	-0.081	-0.052	33.967	0.001	0.001	0.000	0.000	0.000
226	A	243	LYS	1	0.873	0.941	40.644	0.059	0.059	0.000	0.000	0.000
227	A	244	GLU	-1	-0.927	-0.971	43.644	-0.053	-0.053	0.000	0.000	0.000
228	A	245	ILE	0	-0.066	-0.019	39.270	0.002	0.002	0.000	0.000	0.000
229	A	246	TYR	0	-0.030	-0.033	41.147	0.002	0.002	0.000	0.000	0.000
230	A	247	LYS	1	0.921	0.972	46.741	0.048	0.048	0.000	0.000	0.000
231	A	248	ASP	-1	-0.904	-0.961	49.342	-0.041	-0.041	0.000	0.000	0.000
232	A	249	LEU	0	-0.057	-0.014	48.075	0.001	0.001	0.000	0.000	0.000
233	A	250	ASP	-1	-0.857	-0.921	50.711	-0.035	-0.035	0.000	0.000	0.000
234	A	251	VAL	0	0.008	-0.015	52.268	0.000	0.000	0.000	0.000	0.000
235	A	252	GLU	-1	-0.819	-0.910	54.147	-0.034	-0.034	0.000	0.000	0.000
236	A	253	ALA	0	-0.013	-0.009	54.574	0.000	0.000	0.000	0.000	0.000
237	A	254	LEU	0	-0.042	-0.021	49.930	0.000	0.000	0.000	0.000	0.000
238	A	255	CYS	0	-0.037	-0.003	53.593	-0.001	-0.001	0.000	0.000	0.000
239	A	256	LYS	1	0.954	0.984	56.474	0.033	0.033	0.000	0.000	0.000
240	A	257	GLY	0	-0.039	-0.025	56.521	-0.001	-0.001	0.000	0.000	0.000
241	A	258	ARG	1	0.836	0.893	51.273	0.043	0.043	0.000	0.000	0.000
242	A	259	PRO	0	-0.018	-0.005	57.401	0.000	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.728	-0.847	54.778	-0.040	-0.040	0.000	0.000	0.000
244	A	261	ILE	0	-0.042	-0.009	53.806	-0.001	-0.001	0.000	0.000	0.000
245	A	262	PRO	0	0.026	0.030	57.880	0.001	0.001	0.000	0.000	0.000
246	A	263	ALA	0	0.031	0.011	60.446	-0.001	-0.001	0.000	0.000	0.000
247	A	264	LYS	1	0.978	0.989	61.500	0.031	0.031	0.000	0.000	0.000
248	A	265	GLY	0	-0.056	-0.027	62.802	0.001	0.001	0.000	0.000	0.000
249	A	266	THR	0	-0.015	-0.006	62.730	0.000	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.871	-0.946	61.602	-0.033	-0.033	0.000	0.000	0.000
251	A	268	MET	0	-0.035	-0.004	57.980	-0.002	-0.002	0.000	0.000	0.000
252	A	269	GLY	0	0.005	0.017	57.694	-0.001	-0.001	0.000	0.000	0.000
253	A	270	ASP	-1	-0.843	-0.935	58.099	-0.034	-0.034	0.000	0.000	0.000
254	A	271	TYR	0	-0.040	-0.009	51.823	-0.002	-0.002	0.000	0.000	0.000
255	A	272	PHE	0	0.036	0.026	51.114	-0.002	-0.002	0.000	0.000	0.000
256	A	273	ARG	1	0.762	0.842	52.926	0.034	0.034	0.000	0.000	0.000
257	A	274	ASN	0	-0.036	-0.014	54.026	-0.001	-0.001	0.000	0.000	0.000
258	A	275	ASN	0	-0.051	-0.029	49.782	-0.002	-0.002	0.000	0.000	0.000
259	A	276	ILE	0	0.032	0.020	47.789	-0.003	-0.003	0.000	0.000	0.000
260	A	277	ARG	1	0.889	0.943	47.326	0.042	0.042	0.000	0.000	0.000
261	A	278	ASN	0	0.047	0.011	45.599	-0.004	-0.004	0.000	0.000	0.000
262	A	279	TYR	0	-0.038	-0.011	43.213	-0.003	-0.003	0.000	0.000	0.000
263	A	280	TYR	0	-0.006	-0.043	42.666	-0.003	-0.003	0.000	0.000	0.000
264	A	281	ALA	0	0.000	0.015	41.347	-0.004	-0.004	0.000	0.000	0.000
265	A	282	CYS	0	-0.045	-0.016	39.714	-0.005	-0.005	0.000	0.000	0.000
266	A	283	ILE	0	0.034	0.023	37.956	-0.006	-0.006	0.000	0.000	0.000
267	A	284	THR	0	-0.012	0.005	36.713	-0.003	-0.003	0.000	0.000	0.000
268	A	285	GLY	0	0.047	0.014	35.565	-0.005	-0.005	0.000	0.000	0.000
269	A	286	VAL	0	-0.027	-0.028	33.277	-0.008	-0.008	0.000	0.000	0.000
270	A	287	ASP	-1	-0.776	-0.899	32.138	-0.114	-0.114	0.000	0.000	0.000
271	A	288	GLU	-1	-0.847	-0.919	31.046	-0.113	-0.113	0.000	0.000	0.000
272	A	289	ASN	0	-0.007	-0.022	28.955	-0.016	-0.016	0.000	0.000	0.000
273	A	290	VAL	0	-0.005	0.011	27.487	-0.013	-0.013	0.000	0.000	0.000
274	A	291	GLY	0	0.039	0.008	26.497	-0.014	-0.014	0.000	0.000	0.000
275	A	292	ARG	1	0.839	0.910	24.894	0.148	0.148	0.000	0.000	0.000
276	A	293	ILE	0	0.002	0.005	22.627	-0.021	-0.021	0.000	0.000	0.000
277	A	294	ILE	0	-0.020	-0.010	21.539	-0.026	-0.026	0.000	0.000	0.000
278	A	295	GLU	-1	-0.943	-0.968	20.962	-0.223	-0.223	0.000	0.000	0.000
279	A	296	ALA	0	0.028	0.018	18.507	-0.030	-0.030	0.000	0.000	0.000
280	A	297	LEU	0	-0.025	-0.009	16.848	-0.054	-0.054	0.000	0.000	0.000
281	A	298	LYS	1	0.858	0.937	16.466	0.166	0.166	0.000	0.000	0.000
282	A	299	GLN	0	-0.011	0.018	13.974	0.013	0.013	0.000	0.000	0.000
283	A	300	ASN	0	-0.101	-0.078	12.402	-0.161	-0.161	0.000	0.000	0.000
284	A	301	ASN	0	-0.004	0.005	10.976	0.005	0.005	0.000	0.000	0.000
285	A	302	LEU	0	-0.007	-0.003	12.351	0.005	0.005	0.000	0.000	0.000
286	A	303	PHE	0	-0.015	0.002	15.423	0.050	0.050	0.000	0.000	0.000
287	A	304	ASP	-1	-0.826	-0.925	17.752	-0.239	-0.239	0.000	0.000	0.000
288	A	305	ASN	0	0.011	-0.001	16.830	0.056	0.056	0.000	0.000	0.000
289	A	306	THR	0	-0.046	-0.051	18.082	-0.014	-0.014	0.000	0.000	0.000
290	A	307	ILE	0	-0.008	0.011	20.398	0.014	0.014	0.000	0.000	0.000
291	A	308	VAL	0	-0.013	-0.011	23.098	-0.006	-0.006	0.000	0.000	0.000
292	A	309	VAL	0	-0.001	-0.004	25.430	0.012	0.012	0.000	0.000	0.000
293	A	310	PHE	0	0.019	0.013	29.020	-0.004	-0.004	0.000	0.000	0.000
294	A	311	THR	0	-0.013	-0.028	31.425	0.008	0.008	0.000	0.000	0.000
295	A	312	SER	0	-0.035	-0.049	34.729	-0.001	-0.001	0.000	0.000	0.000
296	A	313	ASP	-1	-0.752	-0.883	37.418	-0.075	-0.075	0.000	0.000	0.000
297	A	314	HIS	0	-0.092	-0.047	39.658	0.005	0.005	0.000	0.000	0.000
298	A	315	GLY	0	0.070	0.057	42.347	-0.002	-0.002	0.000	0.000	0.000
299	A	316	ILE	0	-0.085	-0.054	44.672	0.000	0.000	0.000	0.000	0.000
300	A	317	CYS	0	-0.020	-0.015	47.700	0.000	0.000	0.000	0.000	0.000
301	A	318	MET	0	-0.076	-0.022	48.604	0.000	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.036	-0.001	51.821	0.001	0.001	0.000	0.000	0.000
303	A	320	ALA	0	-0.004	0.004	53.601	0.002	0.002	0.000	0.000	0.000
304	A	321	HIS	1	0.828	0.872	54.957	0.039	0.039	0.000	0.000	0.000
305	A	322	GLU	-1	-0.882	-0.937	58.043	-0.033	-0.033	0.000	0.000	0.000
306	A	323	ASN	0	-0.068	-0.033	54.682	0.000	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.054	0.026	54.083	-0.001	-0.001	0.000	0.000	0.000
308	A	325	GLY	0	-0.007	-0.018	50.614	-0.002	-0.002	0.000	0.000	0.000
309	A	326	LYS	1	0.919	0.958	46.223	0.057	0.057	0.000	0.000	0.000
310	A	327	ASP	-1	-0.898	-0.958	48.970	-0.046	-0.046	0.000	0.000	0.000
311	A	328	ILE	0	-0.030	-0.003	50.504	0.002	0.002	0.000	0.000	0.000
312	A	329	PHE	0	0.052	-0.014	50.942	-0.002	-0.002	0.000	0.000	0.000
313	A	330	TYR	0	0.000	0.017	52.125	0.000	0.000	0.000	0.000	0.000
314	A	331	GLU	-1	-0.712	-0.836	49.315	-0.051	-0.051	0.000	0.000	0.000
315	A	332	GLU	-1	-0.818	-0.873	48.114	-0.047	-0.047	0.000	0.000	0.000
316	A	333	SER	0	-0.035	-0.024	47.471	-0.003	-0.003	0.000	0.000	0.000
317	A	334	MET	0	-0.025	0.000	46.253	-0.002	-0.002	0.000	0.000	0.000
318	A	335	ARG	1	0.848	0.931	41.657	0.060	0.060	0.000	0.000	0.000
319	A	336	ILE	0	-0.031	0.009	38.512	0.000	0.000	0.000	0.000	0.000
320	A	337	PRO	0	-0.022	0.003	36.589	0.001	0.001	0.000	0.000	0.000
321	A	338	MET	0	0.016	0.000	35.094	-0.004	-0.004	0.000	0.000	0.000
322	A	339	ILE	0	-0.022	0.010	30.902	0.004	0.004	0.000	0.000	0.000
323	A	340	LEU	0	0.010	0.009	28.144	-0.005	-0.005	0.000	0.000	0.000
324	A	341	SER	0	0.007	0.005	25.413	0.006	0.006	0.000	0.000	0.000
325	A	342	TRP	0	0.085	0.024	21.438	0.003	0.003	0.000	0.000	0.000
326	A	343	PRO	0	-0.002	0.012	22.022	0.014	0.014	0.000	0.000	0.000
327	A	344	ASP	-1	-0.847	-0.929	18.934	-0.228	-0.228	0.000	0.000	0.000
328	A	345	GLN	0	-0.084	-0.036	22.490	0.009	0.009	0.000	0.000	0.000
329	A	346	ILE	0	-0.048	-0.015	25.773	0.014	0.014	0.000	0.000	0.000
330	A	347	LYS	1	0.933	0.977	28.010	0.075	0.075	0.000	0.000	0.000
331	A	348	PRO	0	0.002	-0.001	29.021	0.004	0.004	0.000	0.000	0.000
332	A	349	ARG	1	0.798	0.905	31.724	0.088	0.088	0.000	0.000	0.000
333	A	350	LYS	1	0.941	0.978	35.338	0.063	0.063	0.000	0.000	0.000
334	A	351	SER	0	-0.019	-0.025	37.644	-0.001	-0.001	0.000	0.000	0.000
335	A	352	ASP	-1	-0.784	-0.883	37.768	-0.065	-0.065	0.000	0.000	0.000
336	A	353	PRO	0	-0.053	-0.037	39.823	-0.001	-0.001	0.000	0.000	0.000
337	A	354	LEU	0	0.030	0.025	38.136	0.003	0.003	0.000	0.000	0.000
338	A	355	MET	0	-0.027	0.021	41.288	-0.002	-0.002	0.000	0.000	0.000
339	A	356	ILE	0	0.031	0.010	35.767	0.002	0.002	0.000	0.000	0.000
340	A	357	ALA	0	-0.002	-0.003	40.174	0.000	0.000	0.000	0.000	0.000
341	A	358	PHE	0	0.034	0.001	35.504	-0.003	-0.003	0.000	0.000	0.000
342	A	359	ALA	0	0.010	-0.007	36.961	-0.004	-0.004	0.000	0.000	0.000
343	A	360	ASP	-1	-0.714	-0.859	38.015	-0.065	-0.065	0.000	0.000	0.000
344	A	361	LEU	0	-0.014	-0.009	32.406	-0.002	-0.002	0.000	0.000	0.000
345	A	362	TYR	0	0.008	0.016	32.583	-0.007	-0.007	0.000	0.000	0.000
346	A	363	PRO	0	-0.014	-0.008	32.638	-0.005	-0.005	0.000	0.000	0.000
347	A	364	THR	0	0.014	-0.007	32.785	0.000	0.000	0.000	0.000	0.000
348	A	365	LEU	0	-0.005	-0.018	28.131	-0.003	-0.003	0.000	0.000	0.000
349	A	366	LEU	0	0.054	0.023	28.133	-0.006	-0.006	0.000	0.000	0.000
350	A	367	SER	0	-0.033	-0.044	28.880	-0.003	-0.003	0.000	0.000	0.000
351	A	368	MET	0	-0.080	-0.035	28.122	0.002	0.002	0.000	0.000	0.000
352	A	369	MET	0	-0.068	-0.019	24.304	-0.006	-0.006	0.000	0.000	0.000
353	A	370	GLY	0	0.027	0.023	24.685	-0.006	-0.006	0.000	0.000	0.000
354	A	371	PHE	0	-0.006	-0.021	22.842	0.006	0.006	0.000	0.000	0.000
355	A	372	SER	0	0.019	0.013	28.697	0.006	0.006	0.000	0.000	0.000
356	A	373	LYS	1	0.872	0.931	30.169	0.071	0.071	0.000	0.000	0.000
357	A	374	GLU	-1	-0.905	-0.957	29.015	-0.075	-0.075	0.000	0.000	0.000
358	A	375	ILE	0	-0.063	-0.005	32.381	-0.002	-0.002	0.000	0.000	0.000
359	A	376	PRO	0	-0.035	-0.016	34.652	0.005	0.005	0.000	0.000	0.000
360	A	377	GLU	-1	-0.902	-0.956	37.589	-0.047	-0.047	0.000	0.000	0.000
361	A	378	THR	0	-0.042	-0.035	39.811	0.002	0.002	0.000	0.000	0.000
362	A	379	VAL	0	-0.031	0.001	36.879	0.000	0.000	0.000	0.000	0.000
363	A	380	GLN	0	-0.044	-0.029	40.336	0.001	0.001	0.000	0.000	0.000
364	A	381	THR	0	-0.088	-0.038	38.747	0.002	0.002	0.000	0.000	0.000
365	A	382	PHE	0	-0.036	-0.030	40.658	0.002	0.002	0.000	0.000	0.000
366	A	383	ASP	-1	-0.738	-0.825	35.672	-0.079	-0.079	0.000	0.000	0.000
367	A	384	LEU	0	-0.052	-0.043	36.853	0.004	0.004	0.000	0.000	0.000
368	A	385	SER	0	0.019	-0.002	32.456	-0.001	-0.001	0.000	0.000	0.000
369	A	386	ASN	0	0.031	0.015	33.579	-0.004	-0.004	0.000	0.000	0.000
370	A	387	GLU	-1	-0.850	-0.906	35.640	-0.061	-0.061	0.000	0.000	0.000
371	A	388	VAL	0	0.000	0.009	31.839	0.000	0.000	0.000	0.000	0.000
372	A	389	LEU	0	0.025	0.012	28.870	-0.003	-0.003	0.000	0.000	0.000
373	A	390	THR	0	-0.043	-0.037	32.368	0.001	0.001	0.000	0.000	0.000
374	A	391	GLY	0	0.003	0.008	35.147	0.002	0.002	0.000	0.000	0.000
375	A	392	LYS	1	0.781	0.896	37.459	0.056	0.056	0.000	0.000	0.000
376	A	393	ASN	0	0.018	-0.014	40.266	0.001	0.001	0.000	0.000	0.000
377	A	394	LYS	1	0.974	0.991	42.753	0.054	0.054	0.000	0.000	0.000
378	A	395	LYS	1	0.920	0.940	44.689	0.045	0.045	0.000	0.000	0.000
379	A	396	ASP	-1	-0.904	-0.933	47.753	-0.042	-0.042	0.000	0.000	0.000
380	A	397	LEU	0	-0.066	-0.020	42.764	0.001	0.001	0.000	0.000	0.000
381	A	398	VAL	0	-0.034	-0.022	47.022	0.001	0.001	0.000	0.000	0.000
382	A	399	GLN	0	-0.040	-0.027	42.402	0.001	0.001	0.000	0.000	0.000
383	A	400	PRO	0	-0.020	0.004	46.354	0.002	0.002	0.000	0.000	0.000
384	A	401	TYR	0	0.032	0.020	48.313	-0.001	-0.001	0.000	0.000	0.000
385	A	402	TYR	0	-0.018	-0.028	47.667	0.002	0.002	0.000	0.000	0.000
386	A	403	PHE	0	0.017	0.030	50.715	0.000	0.000	0.000	0.000	0.000
387	A	404	VAL	0	-0.047	-0.027	51.335	0.002	0.002	0.000	0.000	0.000
388	A	405	LYS	1	0.958	1.003	53.146	0.032	0.032	0.000	0.000	0.000
389	A	406	PHE	0	0.014	-0.012	52.222	0.000	0.000	0.000	0.000	0.000
390	A	407	ASP	-1	-0.880	-0.930	53.819	-0.035	-0.035	0.000	0.000	0.000
391	A	408	ASN	0	-0.042	-0.038	57.025	0.001	0.001	0.000	0.000	0.000
392	A	409	HIS	0	0.012	-0.003	52.872	-0.001	-0.001	0.000	0.000	0.000
393	A	410	ALA	0	-0.005	0.013	56.981	0.000	0.000	0.000	0.000	0.000
394	A	411	THR	0	-0.031	-0.016	59.203	0.001	0.001	0.000	0.000	0.000
395	A	412	GLY	0	-0.030	-0.011	56.824	-0.001	-0.001	0.000	0.000	0.000
396	A	413	TYR	0	0.010	-0.002	55.139	0.002	0.002	0.000	0.000	0.000
397	A	414	ARG	1	0.805	0.902	53.331	0.038	0.038	0.000	0.000	0.000
398	A	415	GLY	0	0.026	-0.001	53.380	0.002	0.002	0.000	0.000	0.000
399	A	416	LEU	0	-0.061	-0.025	51.933	-0.001	-0.001	0.000	0.000	0.000
400	A	417	ARG	1	0.819	0.874	47.410	0.051	0.051	0.000	0.000	0.000
401	A	418	THR	0	0.052	0.022	49.982	-0.001	-0.001	0.000	0.000	0.000
402	A	419	ASP	-1	-0.891	-0.953	49.378	-0.041	-0.041	0.000	0.000	0.000
403	A	420	ARG	1	0.823	0.907	50.697	0.032	0.032	0.000	0.000	0.000
404	A	421	TYR	0	0.004	-0.017	54.177	0.001	0.001	0.000	0.000	0.000
405	A	422	THR	0	0.046	0.043	53.281	-0.002	-0.002	0.000	0.000	0.000
406	A	423	TYR	0	-0.024	-0.030	54.964	0.002	0.002	0.000	0.000	0.000
407	A	424	ALA	0	0.025	0.005	55.790	-0.002	-0.002	0.000	0.000	0.000
408	A	425	VAL	0	-0.017	0.007	57.666	0.001	0.001	0.000	0.000	0.000
409	A	426	HIS	0	0.004	-0.006	58.895	-0.001	-0.001	0.000	0.000	0.000
410	A	427	ALA	0	-0.007	0.013	60.776	0.001	0.001	0.000	0.000	0.000
411	A	428	THR	0	0.035	-0.018	61.732	-0.002	-0.002	0.000	0.000	0.000
412	A	429	ASP	-1	-0.913	-0.963	63.404	-0.027	-0.027	0.000	0.000	0.000
413	A	430	GLY	0	-0.012	-0.013	63.159	0.001	0.001	0.000	0.000	0.000
414	A	431	LYS	1	0.846	0.917	64.148	0.025	0.025	0.000	0.000	0.000
415	A	432	ILE	0	-0.031	-0.025	62.456	0.000	0.000	0.000	0.000	0.000
416	A	433	ASP	-1	-0.858	-0.908	64.539	-0.027	-0.027	0.000	0.000	0.000
417	A	434	ASN	0	0.012	0.011	63.281	0.001	0.001	0.000	0.000	0.000
418	A	435	VAL	0	-0.031	-0.009	62.756	-0.001	-0.001	0.000	0.000	0.000
419	A	436	ILE	0	-0.017	-0.002	59.495	0.001	0.001	0.000	0.000	0.000
420	A	437	LEU	0	-0.036	-0.024	59.054	-0.001	-0.001	0.000	0.000	0.000
421	A	438	PHE	0	0.049	0.039	57.085	0.001	0.001	0.000	0.000	0.000
422	A	439	ASP	-1	-0.778	-0.890	57.817	-0.033	-0.033	0.000	0.000	0.000
423	A	440	ARG	1	0.881	0.918	50.607	0.044	0.044	0.000	0.000	0.000
424	A	441	THR	0	-0.047	-0.011	55.503	-0.001	-0.001	0.000	0.000	0.000
425	A	442	ASN	0	-0.071	-0.044	56.907	0.000	0.000	0.000	0.000	0.000
426	A	443	ASP	-1	-0.825	-0.901	59.098	-0.032	-0.032	0.000	0.000	0.000
427	A	444	PRO	0	0.000	0.011	54.612	-0.001	-0.001	0.000	0.000	0.000
428	A	445	HIS	0	-0.005	-0.002	54.098	-0.002	-0.002	0.000	0.000	0.000
429	A	446	GLU	-1	-0.851	-0.948	54.253	-0.042	-0.042	0.000	0.000	0.000
430	A	447	MET	0	-0.031	-0.008	58.076	0.000	0.000	0.000	0.000	0.000
431	A	448	ASN	0	-0.046	-0.028	61.469	0.001	0.001	0.000	0.000	0.000
432	A	449	ASN	0	0.035	0.031	62.702	-0.001	-0.001	0.000	0.000	0.000
433	A	450	ILE	0	0.017	-0.007	62.443	0.001	0.001	0.000	0.000	0.000
434	A	451	ALA	0	0.032	0.016	63.796	0.001	0.001	0.000	0.000	0.000
435	A	452	SER	0	-0.034	-0.024	65.351	0.000	0.000	0.000	0.000	0.000
436	A	453	GLN	0	0.004	-0.004	68.084	0.001	0.001	0.000	0.000	0.000
437	A	454	GLN	0	-0.038	-0.002	64.737	0.000	0.000	0.000	0.000	0.000
438	A	455	LEU	0	0.070	0.038	66.202	-0.001	-0.001	0.000	0.000	0.000
439	A	456	LYS	1	0.972	0.985	66.379	0.023	0.023	0.000	0.000	0.000
440	A	457	LEU	0	0.010	0.010	60.527	0.000	0.000	0.000	0.000	0.000
441	A	458	THR	0	0.056	0.017	62.437	-0.001	-0.001	0.000	0.000	0.000
442	A	459	HIS	0	0.006	0.007	63.079	-0.001	-0.001	0.000	0.000	0.000
443	A	460	THR	0	-0.042	-0.056	59.995	0.000	0.000	0.000	0.000	0.000
444	A	461	PHE	0	0.026	0.011	56.304	0.000	0.000	0.000	0.000	0.000
445	A	462	ASN	0	0.070	0.046	58.754	-0.002	-0.002	0.000	0.000	0.000
446	A	463	ARG	1	0.903	0.986	60.274	0.027	0.027	0.000	0.000	0.000
447	A	464	GLN	0	0.012	0.018	53.334	0.001	0.001	0.000	0.000	0.000
448	A	465	LEU	0	0.000	-0.006	54.538	-0.001	-0.001	0.000	0.000	0.000
449	A	466	LYS	1	0.860	0.938	55.805	0.027	0.027	0.000	0.000	0.000
450	A	467	THR	0	0.026	0.010	54.483	0.000	0.000	0.000	0.000	0.000
451	A	468	TRP	0	-0.051	-0.022	46.291	0.000	0.000	0.000	0.000	0.000
452	A	469	LEU	0	-0.017	-0.013	52.054	-0.001	-0.001	0.000	0.000	0.000
453	A	470	GLU	-1	-0.924	-0.966	53.714	-0.030	-0.030	0.000	0.000	0.000
454	A	471	LYS	1	0.919	0.971	46.655	0.044	0.044	0.000	0.000	0.000
455	A	472	THR	0	-0.068	-0.040	47.822	-0.001	-0.001	0.000	0.000	0.000
456	A	473	ASN	0	-0.030	-0.006	49.965	0.000	0.000	0.000	0.000	0.000
457	A	474	ASP	-1	-0.697	-0.845	52.092	-0.040	-0.040	0.000	0.000	0.000
458	A	475	PRO	0	0.027	-0.009	53.604	0.001	0.001	0.000	0.000	0.000
459	A	476	PHE	0	0.023	0.008	56.274	0.001	0.001	0.000	0.000	0.000
460	A	477	ALA	0	0.031	0.018	56.770	0.001	0.001	0.000	0.000	0.000
461	A	478	GLN	0	-0.040	-0.023	58.571	0.001	0.001	0.000	0.000	0.000
462	A	479	TYR	0	0.002	0.022	59.601	0.001	0.001	0.000	0.000	0.000
463	A	480	ILE	0	0.016	0.026	59.052	0.001	0.001	0.000	0.000	0.000
464	A	481	LYS	1	0.846	0.915	63.312	0.026	0.026	0.000	0.000	0.000
465	A	482	LEU	0	0.020	0.020	63.149	0.000	0.000	0.000	0.000	0.000

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