FMO DATABASE

FMODB ID: 9MMZ2

Calculation Name: 4QC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QC8

Chain ID: A

ChEMBL ID:

UniProt ID: G8GWG8

Base Structure: X-ray

Registration Date: 2023-09-27

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	498
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9310114.870246
FMO2-HF: Nuclear repulsion	9111079.649625
FMO2-HF: Total energy	-199035.220621
FMO2-MP2: Total energy	-199609.309701

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:39:GLY)

Summations of interaction energy for fragment #1(A:39: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.
-0.283	0.827	-0.001	-0.481	-0.629	0

Interaction energy analysis for fragmet #1(A:39: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 : -0.002

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	41	GLY	0	0.004	0.001	3.724	-1.415	-0.680	0.001	-0.430	-0.306
4	A	42	TYR	0	-0.030	-0.010	3.930	0.769	1.022	0.000	-0.035	-0.218
5	A	43	SER	0	-0.019	-0.032	7.126	0.048	0.048	0.000	0.000	0.000
6	A	44	THR	0	-0.033	-0.011	7.948	0.199	0.199	0.000	0.000	0.000
7	A	45	GLY	0	0.041	0.020	9.936	0.129	0.129	0.000	0.000	0.000
8	A	46	GLY	0	0.030	0.029	13.786	-0.061	-0.061	0.000	0.000	0.000
9	A	47	TRP	0	0.003	0.021	16.746	0.028	0.028	0.000	0.000	0.000
10	A	48	THR	0	-0.050	-0.023	20.311	0.000	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.009	0.008	23.017	0.010	0.010	0.000	0.000	0.000
12	A	50	GLY	0	0.014	0.017	26.724	-0.005	-0.005	0.000	0.000	0.000
13	A	51	THR	0	-0.013	-0.024	30.241	-0.001	-0.001	0.000	0.000	0.000
14	A	52	ILE	0	-0.043	-0.015	30.099	-0.002	-0.002	0.000	0.000	0.000
15	A	53	PHE	0	0.028	0.006	34.366	0.003	0.003	0.000	0.000	0.000
16	A	54	SER	0	-0.030	-0.032	37.903	-0.002	-0.002	0.000	0.000	0.000
17	A	55	GLU	-1	-0.820	-0.902	39.903	-0.034	-0.034	0.000	0.000	0.000
18	A	56	ASN	0	-0.035	-0.022	41.001	0.000	0.000	0.000	0.000	0.000
19	A	57	ILE	0	-0.014	0.009	35.229	0.001	0.001	0.000	0.000	0.000
20	A	58	VAL	0	0.020	0.030	35.743	-0.001	-0.001	0.000	0.000	0.000
21	A	59	VAL	0	-0.010	-0.003	29.801	0.002	0.002	0.000	0.000	0.000
22	A	60	THR	0	0.031	0.040	30.631	-0.001	-0.001	0.000	0.000	0.000
23	A	61	LYS	1	0.803	0.880	25.063	0.111	0.111	0.000	0.000	0.000
24	A	62	ASN	0	0.007	0.017	25.981	0.001	0.001	0.000	0.000	0.000
25	A	63	THR	0	0.036	0.005	20.309	-0.009	-0.009	0.000	0.000	0.000
26	A	64	ARG	1	0.805	0.890	22.381	0.057	0.057	0.000	0.000	0.000
27	A	65	GLN	0	0.027	0.015	17.103	-0.034	-0.034	0.000	0.000	0.000
28	A	66	PHE	0	0.003	0.004	16.355	0.009	0.009	0.000	0.000	0.000
29	A	67	ILE	0	0.004	0.009	20.021	0.002	0.002	0.000	0.000	0.000
30	A	68	CYS	0	0.009	-0.003	19.936	-0.006	-0.006	0.000	0.000	0.000
31	A	69	ASP	-1	-0.820	-0.896	20.803	0.103	0.103	0.000	0.000	0.000
32	A	70	ILE	0	-0.058	-0.030	21.948	0.008	0.008	0.000	0.000	0.000
33	A	71	LYN	0	0.022	0.026	24.184	-0.007	-0.007	0.000	0.000	0.000
34	A	72	ASN	0	-0.009	-0.022	27.174	0.003	0.003	0.000	0.000	0.000
35	A	73	GLY	0	0.018	0.016	28.844	0.005	0.005	0.000	0.000	0.000
36	A	74	HIS	0	0.000	-0.011	21.236	-0.008	-0.008	0.000	0.000	0.000
37	A	75	LEU	0	-0.034	-0.002	26.711	0.006	0.006	0.000	0.000	0.000
38	A	76	TYR	0	0.003	-0.043	27.685	-0.008	-0.008	0.000	0.000	0.000
39	A	77	LYS	1	0.806	0.904	31.950	-0.066	-0.066	0.000	0.000	0.000
40	A	78	SER	0	0.011	0.016	35.519	-0.002	-0.002	0.000	0.000	0.000
41	A	79	GLU	-1	-0.806	-0.882	36.459	0.059	0.059	0.000	0.000	0.000
42	A	80	VAL	0	0.002	-0.005	40.306	-0.002	-0.002	0.000	0.000	0.000
43	A	81	LEU	0	0.017	0.018	38.473	0.001	0.001	0.000	0.000	0.000
44	A	82	ASN	0	0.001	-0.019	42.899	-0.002	-0.002	0.000	0.000	0.000
45	A	83	THR	0	0.026	0.004	45.539	-0.001	-0.001	0.000	0.000	0.000
46	A	84	GLY	0	0.037	0.016	47.786	0.001	0.001	0.000	0.000	0.000
47	A	85	ASP	-1	-0.980	-0.967	50.458	0.020	0.020	0.000	0.000	0.000
48	A	86	THR	0	-0.049	-0.031	53.663	-0.001	-0.001	0.000	0.000	0.000
49	A	87	ALA	0	-0.006	-0.008	49.858	-0.001	-0.001	0.000	0.000	0.000
50	A	88	HIS	-1	-0.825	-0.904	48.217	0.021	0.021	0.000	0.000	0.000
51	A	89	ARG	1	0.897	0.963	47.334	-0.025	-0.025	0.000	0.000	0.000
52	A	90	GLN	0	0.110	0.044	43.714	0.002	0.002	0.000	0.000	0.000
53	A	91	TYR	0	-0.016	0.007	42.165	0.002	0.002	0.000	0.000	0.000
54	A	92	ALA	0	0.002	-0.014	38.355	-0.001	-0.001	0.000	0.000	0.000
55	A	93	ILE	0	-0.018	-0.003	34.200	0.002	0.002	0.000	0.000	0.000
56	A	94	THR	0	-0.009	-0.013	33.276	0.000	0.000	0.000	0.000	0.000
57	A	95	THR	0	-0.023	-0.032	29.070	0.006	0.006	0.000	0.000	0.000
58	A	96	PRO	0	-0.043	-0.007	25.538	-0.003	-0.003	0.000	0.000	0.000
59	A	97	TRP	0	-0.027	-0.029	21.305	0.014	0.014	0.000	0.000	0.000
60	A	98	SER	0	0.034	0.017	23.930	-0.005	-0.005	0.000	0.000	0.000
61	A	99	TYR	0	-0.107	-0.059	24.510	0.004	0.004	0.000	0.000	0.000
62	A	100	PHE	0	0.026	0.024	19.631	-0.005	-0.005	0.000	0.000	0.000
63	A	101	ASN	0	0.025	0.000	25.626	-0.002	-0.002	0.000	0.000	0.000
64	A	102	PHE	0	0.083	0.013	23.779	-0.004	-0.004	0.000	0.000	0.000
65	A	103	ASN	0	-0.001	0.015	29.974	-0.008	-0.008	0.000	0.000	0.000
66	A	104	GLN	0	0.062	0.022	33.550	0.004	0.004	0.000	0.000	0.000
67	A	105	TYR	0	-0.009	-0.005	34.131	-0.005	-0.005	0.000	0.000	0.000
68	A	106	SER	0	0.031	0.011	35.102	-0.003	-0.003	0.000	0.000	0.000
69	A	107	SER	0	-0.048	-0.030	30.315	-0.002	-0.002	0.000	0.000	0.000
70	A	108	HIS	0	-0.069	-0.036	29.179	-0.011	-0.011	0.000	0.000	0.000
71	A	109	PHE	0	0.024	0.018	31.887	-0.006	-0.006	0.000	0.000	0.000
72	A	110	SER	0	0.034	0.002	34.504	0.004	0.004	0.000	0.000	0.000
73	A	111	PRO	0	0.023	0.001	35.738	0.002	0.002	0.000	0.000	0.000
74	A	112	ASN	0	-0.010	-0.015	39.069	0.000	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.755	-0.847	35.209	-0.052	-0.052	0.000	0.000	0.000
76	A	114	TRP	0	0.013	0.000	38.657	0.001	0.001	0.000	0.000	0.000
77	A	115	GLN	0	-0.014	-0.020	40.466	0.000	0.000	0.000	0.000	0.000
78	A	116	HIS	0	-0.062	-0.031	41.420	0.002	0.002	0.000	0.000	0.000
79	A	117	LEU	0	-0.016	-0.007	39.084	0.001	0.001	0.000	0.000	0.000
80	A	118	VAL	0	0.006	0.005	42.367	0.002	0.002	0.000	0.000	0.000
81	A	119	ASN	0	-0.007	-0.007	45.292	0.003	0.003	0.000	0.000	0.000
82	A	120	ASP	-1	-0.838	-0.913	45.152	-0.032	-0.032	0.000	0.000	0.000
83	A	121	TYR	0	-0.050	-0.035	41.926	0.000	0.000	0.000	0.000	0.000
84	A	122	GLU	-1	-0.881	-0.923	46.547	-0.016	-0.016	0.000	0.000	0.000
85	A	123	ARG	1	0.787	0.871	46.224	0.020	0.020	0.000	0.000	0.000
86	A	124	PHE	0	0.018	0.001	40.511	-0.002	-0.002	0.000	0.000	0.000
87	A	125	ARG	1	0.794	0.879	39.630	0.023	0.023	0.000	0.000	0.000
88	A	126	PRO	0	0.026	0.026	34.555	-0.003	-0.003	0.000	0.000	0.000
89	A	127	LYS	1	0.862	0.918	34.498	0.036	0.036	0.000	0.000	0.000
90	A	128	ALA	0	0.001	-0.004	30.026	0.002	0.002	0.000	0.000	0.000
91	A	129	MET	0	-0.011	-0.001	26.791	-0.001	-0.001	0.000	0.000	0.000
92	A	130	ILE	0	0.000	0.005	22.041	0.004	0.004	0.000	0.000	0.000
93	A	131	VAL	0	0.015	0.007	21.347	-0.003	-0.003	0.000	0.000	0.000
94	A	132	ARG	1	0.826	0.913	14.482	0.200	0.200	0.000	0.000	0.000
95	A	133	VAL	0	0.022	0.003	15.541	0.007	0.007	0.000	0.000	0.000
96	A	134	TYR	0	0.002	-0.027	12.469	-0.006	-0.006	0.000	0.000	0.000
97	A	135	ASN	0	-0.024	-0.015	11.355	0.062	0.062	0.000	0.000	0.000
98	A	136	LEU	0	0.037	0.043	10.226	0.053	0.053	0.000	0.000	0.000
99	A	137	GLN	0	-0.026	-0.011	10.292	0.038	0.038	0.000	0.000	0.000
100	A	138	ILE	0	0.031	0.031	12.235	-0.025	-0.025	0.000	0.000	0.000
101	A	139	LYS	1	0.860	0.938	13.734	-0.072	-0.072	0.000	0.000	0.000
102	A	140	GLN	0	0.009	-0.008	16.501	-0.059	-0.059	0.000	0.000	0.000
103	A	141	ILE	0	-0.006	-0.001	19.047	-0.011	-0.011	0.000	0.000	0.000
104	A	142	MET	0	-0.005	0.024	19.438	-0.007	-0.007	0.000	0.000	0.000
105	A	143	THR	0	-0.021	-0.019	24.085	-0.012	-0.012	0.000	0.000	0.000
106	A	144	ASP	-1	-0.903	-0.942	27.475	0.095	0.095	0.000	0.000	0.000
107	A	145	GLY	0	0.050	0.013	29.083	-0.004	-0.004	0.000	0.000	0.000
108	A	146	ALA	0	-0.059	-0.030	31.016	-0.008	-0.008	0.000	0.000	0.000
109	A	147	MET	0	-0.038	-0.017	28.465	0.001	0.001	0.000	0.000	0.000
110	A	148	GLY	0	-0.031	0.006	27.768	0.007	0.007	0.000	0.000	0.000
111	A	149	THR	0	-0.040	-0.039	25.952	-0.012	-0.012	0.000	0.000	0.000
112	A	150	VAL	0	0.008	0.016	21.342	0.001	0.001	0.000	0.000	0.000
113	A	151	TYR	0	0.041	0.013	19.576	0.019	0.019	0.000	0.000	0.000
114	A	152	ASN	0	-0.017	-0.022	16.692	-0.008	-0.008	0.000	0.000	0.000
115	A	153	ASN	0	0.003	-0.005	11.679	-0.023	-0.023	0.000	0.000	0.000
116	A	154	ASP	-1	-0.803	-0.904	12.739	0.689	0.689	0.000	0.000	0.000
117	A	155	LEU	0	-0.015	-0.003	6.706	0.046	0.046	0.000	0.000	0.000
118	A	156	THR	0	-0.047	-0.038	7.981	0.143	0.143	0.000	0.000	0.000
119	A	157	ALA	0	0.050	0.055	10.029	-0.139	-0.139	0.000	0.000	0.000
120	A	158	GLY	0	-0.007	-0.018	11.026	0.133	0.133	0.000	0.000	0.000
121	A	159	MET	0	-0.029	0.002	12.854	-0.057	-0.057	0.000	0.000	0.000
122	A	160	HIS	0	-0.029	-0.023	14.760	0.021	0.021	0.000	0.000	0.000
123	A	161	ILE	0	-0.015	-0.010	15.751	-0.019	-0.019	0.000	0.000	0.000
124	A	162	PHE	0	0.040	0.025	18.443	0.002	0.002	0.000	0.000	0.000
125	A	163	CYS	0	-0.004	-0.001	21.515	-0.010	-0.010	0.000	0.000	0.000
126	A	164	ASP	-1	-0.769	-0.881	23.980	0.036	0.036	0.000	0.000	0.000
127	A	165	GLY	0	0.014	0.013	27.479	-0.001	-0.001	0.000	0.000	0.000
128	A	166	ASP	-1	-0.871	-0.917	28.694	0.019	0.019	0.000	0.000	0.000
129	A	167	HIS	0	-0.026	-0.003	31.198	0.000	0.000	0.000	0.000	0.000
130	A	168	ARG	1	0.851	0.916	28.951	-0.041	-0.041	0.000	0.000	0.000
131	A	169	TYR	0	-0.017	-0.009	28.704	0.003	0.003	0.000	0.000	0.000
132	A	170	PRO	0	-0.032	-0.009	32.905	-0.004	-0.004	0.000	0.000	0.000
133	A	171	TYR	0	-0.014	-0.016	31.689	0.002	0.002	0.000	0.000	0.000
134	A	172	VAL	0	0.009	0.001	32.896	-0.001	-0.001	0.000	0.000	0.000
135	A	173	GLN	0	0.016	0.009	29.703	-0.004	-0.004	0.000	0.000	0.000
136	A	174	HIS	0	-0.084	-0.043	33.925	-0.003	-0.003	0.000	0.000	0.000
137	A	175	PRO	0	0.009	-0.018	37.312	-0.001	-0.001	0.000	0.000	0.000
138	A	176	TRP	0	-0.058	-0.048	39.102	0.001	0.001	0.000	0.000	0.000
139	A	177	ASP	-1	-0.829	-0.886	34.941	0.015	0.015	0.000	0.000	0.000
140	A	178	ASP	-1	-0.759	-0.879	35.214	0.008	0.008	0.000	0.000	0.000
141	A	179	GLN	0	-0.090	-0.057	30.453	0.006	0.006	0.000	0.000	0.000
142	A	180	CYS	0	-0.022	-0.001	29.922	0.001	0.001	0.000	0.000	0.000
143	A	181	MET	0	-0.041	-0.010	24.856	-0.001	-0.001	0.000	0.000	0.000
144	A	182	PRO	0	0.017	0.031	27.183	-0.003	-0.003	0.000	0.000	0.000
145	A	183	GLU	-1	-0.758	-0.812	29.953	-0.030	-0.030	0.000	0.000	0.000
146	A	184	LEU	0	-0.008	0.014	31.714	-0.005	-0.005	0.000	0.000	0.000
147	A	185	PRO	0	0.032	-0.002	27.439	0.000	0.000	0.000	0.000	0.000
148	A	186	ASN	0	-0.046	-0.033	25.602	-0.003	-0.003	0.000	0.000	0.000
149	A	187	SER	0	-0.019	0.000	26.684	0.005	0.005	0.000	0.000	0.000
150	A	188	ILE	0	-0.034	-0.019	23.456	-0.006	-0.006	0.000	0.000	0.000
151	A	189	TRP	0	-0.011	-0.024	24.075	-0.001	-0.001	0.000	0.000	0.000
152	A	190	GLU	-1	-0.896	-0.956	24.114	0.028	0.028	0.000	0.000	0.000
153	A	191	LEU	0	-0.071	-0.021	21.920	-0.005	-0.005	0.000	0.000	0.000
154	A	192	PRO	0	0.074	0.050	25.972	0.009	0.009	0.000	0.000	0.000
155	A	193	GLN	0	-0.011	-0.032	28.029	0.001	0.001	0.000	0.000	0.000
156	A	194	TYR	0	-0.061	-0.042	28.480	-0.005	-0.005	0.000	0.000	0.000
157	A	195	ALA	0	0.018	0.003	30.100	0.006	0.006	0.000	0.000	0.000
158	A	196	TYR	0	0.002	-0.013	33.174	-0.005	-0.005	0.000	0.000	0.000
159	A	197	ILE	0	0.031	0.020	36.611	0.002	0.002	0.000	0.000	0.000
160	A	198	PRO	0	-0.067	-0.010	39.788	-0.001	-0.001	0.000	0.000	0.000
161	A	199	ALA	0	0.035	-0.004	41.084	-0.001	-0.001	0.000	0.000	0.000
162	A	200	PRO	0	-0.033	-0.003	44.885	0.001	0.001	0.000	0.000	0.000
163	A	201	ILE	0	0.023	0.000	47.044	0.000	0.000	0.000	0.000	0.000
164	A	202	SER	0	-0.004	0.003	48.301	0.001	0.001	0.000	0.000	0.000
165	A	203	VAL	0	-0.011	-0.006	50.351	-0.001	-0.001	0.000	0.000	0.000
166	A	204	VAL	0	0.005	-0.011	47.703	0.000	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.860	-0.895	50.892	0.025	0.025	0.000	0.000	0.000
168	A	206	ASN	0	-0.025	-0.022	52.226	0.000	0.000	0.000	0.000	0.000
169	A	207	ASN	0	-0.019	-0.014	50.438	0.000	0.000	0.000	0.000	0.000
170	A	208	THR	0	-0.014	-0.003	53.180	0.000	0.000	0.000	0.000	0.000
171	A	209	THR	0	-0.028	-0.029	55.599	-0.001	-0.001	0.000	0.000	0.000
172	A	210	ASN	0	0.018	0.025	57.584	-0.001	-0.001	0.000	0.000	0.000
173	A	211	THR	0	0.040	0.000	56.839	0.001	0.001	0.000	0.000	0.000
174	A	212	VAL	0	-0.020	0.003	56.379	0.001	0.001	0.000	0.000	0.000
175	A	213	GLH	0	0.018	-0.016	53.627	0.000	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.879	-0.921	52.316	0.030	0.030	0.000	0.000	0.000
177	A	215	HIS	0	-0.088	-0.046	52.027	0.001	0.001	0.000	0.000	0.000
178	A	216	LEU	0	0.005	-0.003	50.794	0.001	0.001	0.000	0.000	0.000
179	A	217	LEU	0	0.002	0.017	46.676	0.001	0.001	0.000	0.000	0.000
180	A	218	LYS	1	0.787	0.870	47.079	-0.029	-0.029	0.000	0.000	0.000
181	A	219	GLY	0	-0.014	0.004	46.522	0.001	0.001	0.000	0.000	0.000
182	A	220	VAL	0	-0.039	-0.006	42.473	-0.001	-0.001	0.000	0.000	0.000
183	A	221	PRO	0	-0.027	0.000	39.626	0.002	0.002	0.000	0.000	0.000
184	A	222	LEU	0	-0.001	-0.012	35.432	0.001	0.001	0.000	0.000	0.000
185	A	223	TYR	0	-0.033	-0.016	33.253	-0.001	-0.001	0.000	0.000	0.000
186	A	224	MET	0	0.014	0.000	29.715	0.003	0.003	0.000	0.000	0.000
187	A	225	LEU	0	0.033	0.022	25.809	-0.002	-0.002	0.000	0.000	0.000
188	A	226	GLU	-1	-0.765	-0.848	24.272	0.117	0.117	0.000	0.000	0.000
189	A	227	ASN	0	-0.078	-0.020	25.992	0.004	0.004	0.000	0.000	0.000
190	A	228	SER	0	-0.039	-0.027	26.458	-0.012	-0.012	0.000	0.000	0.000
191	A	229	ASP	-1	-0.892	-0.923	22.257	0.096	0.096	0.000	0.000	0.000
192	A	230	HIS	0	-0.069	-0.036	19.099	0.005	0.005	0.000	0.000	0.000
193	A	231	GLU	-1	-0.802	-0.871	14.800	0.067	0.067	0.000	0.000	0.000
194	A	232	VAL	0	-0.022	-0.033	13.218	0.003	0.003	0.000	0.000	0.000
195	A	233	LEU	0	-0.015	0.021	10.437	0.041	0.041	0.000	0.000	0.000
196	A	234	ARG	1	0.833	0.888	6.364	-0.905	-0.905	0.000	0.000	0.000
197	A	235	THR	0	-0.045	-0.047	5.849	-0.150	-0.150	0.000	0.000	0.000
198	A	236	GLY	0	0.018	0.008	4.150	-0.391	-0.358	-0.001	-0.013	-0.020
199	A	237	GLU	-1	-0.895	-0.932	5.235	0.281	0.370	-0.001	-0.003	-0.085
200	A	238	SER	0	-0.051	-0.043	7.674	0.011	0.011	0.000	0.000	0.000
201	A	239	THR	0	-0.038	-0.035	11.312	0.009	0.009	0.000	0.000	0.000
202	A	240	GLU	-1	-0.867	-0.929	14.697	-0.165	-0.165	0.000	0.000	0.000
203	A	241	PHE	0	0.015	0.017	18.069	0.011	0.011	0.000	0.000	0.000
204	A	242	THR	0	-0.012	-0.012	21.646	-0.006	-0.006	0.000	0.000	0.000
205	A	243	PHE	0	-0.007	-0.004	24.885	0.009	0.009	0.000	0.000	0.000
206	A	244	ASN	0	-0.026	-0.021	28.554	-0.008	-0.008	0.000	0.000	0.000
207	A	245	PHE	0	0.005	0.006	31.920	0.005	0.005	0.000	0.000	0.000
208	A	246	GLY	0	0.023	0.006	35.167	-0.001	-0.001	0.000	0.000	0.000
209	A	247	ASP	-1	-0.876	-0.917	38.149	-0.018	-0.018	0.000	0.000	0.000
210	A	248	CYS	0	-0.066	-0.028	39.475	0.001	0.001	0.000	0.000	0.000
211	A	249	GLU	-1	-0.912	-0.957	41.500	-0.009	-0.009	0.000	0.000	0.000
212	A	250	TRP	0	-0.018	-0.010	42.706	-0.002	-0.002	0.000	0.000	0.000
213	A	251	ILE	0	0.046	0.033	40.749	0.002	0.002	0.000	0.000	0.000
214	A	252	GLU	-1	-0.844	-0.917	44.988	-0.016	-0.016	0.000	0.000	0.000
215	A	253	ASN	0	-0.040	-0.044	47.496	0.003	0.003	0.000	0.000	0.000
216	A	254	ASN	0	-0.042	-0.039	49.480	0.000	0.000	0.000	0.000	0.000
217	A	255	ILE	0	-0.036	-0.014	53.189	0.001	0.001	0.000	0.000	0.000
218	A	256	THR	0	0.015	-0.007	56.442	-0.001	-0.001	0.000	0.000	0.000
219	A	257	PHE	0	-0.039	-0.027	59.712	0.000	0.000	0.000	0.000	0.000
220	A	258	SER	0	0.010	0.009	62.899	0.001	0.001	0.000	0.000	0.000
221	A	259	MET	0	0.049	0.016	63.049	0.000	0.000	0.000	0.000	0.000
222	A	260	PRO	0	0.083	0.037	62.623	0.000	0.000	0.000	0.000	0.000
223	A	261	GLN	0	-0.046	-0.038	65.048	0.000	0.000	0.000	0.000	0.000
224	A	262	MET	0	-0.035	-0.011	67.868	0.000	0.000	0.000	0.000	0.000
225	A	263	MET	0	-0.022	0.021	64.385	0.000	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.087	-0.060	68.957	0.000	0.000	0.000	0.000	0.000
227	A	265	ASN	0	0.053	0.026	72.600	0.000	0.000	0.000	0.000	0.000
228	A	266	PRO	0	0.037	-0.005	74.038	0.000	0.000	0.000	0.000	0.000
229	A	267	LEU	0	0.042	0.020	77.030	0.000	0.000	0.000	0.000	0.000
230	A	268	VAL	0	-0.007	0.015	78.428	0.000	0.000	0.000	0.000	0.000
231	A	269	ARG	1	0.962	0.976	79.792	0.005	0.005	0.000	0.000	0.000
232	A	270	SER	0	0.017	0.013	79.425	0.000	0.000	0.000	0.000	0.000
233	A	271	ARG	1	0.979	0.965	80.978	0.005	0.005	0.000	0.000	0.000
234	A	272	ARG	1	0.918	0.963	75.515	0.004	0.004	0.000	0.000	0.000
235	A	273	ILE	0	-0.033	0.002	82.154	0.000	0.000	0.000	0.000	0.000
236	A	274	TYR	0	0.020	-0.010	78.238	0.000	0.000	0.000	0.000	0.000
237	A	275	SER	0	0.051	0.008	84.453	0.000	0.000	0.000	0.000	0.000
238	A	276	TYR	0	-0.058	-0.027	85.384	0.000	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.021	0.005	87.554	0.000	0.000	0.000	0.000	0.000
240	A	278	GLY	0	0.001	0.016	90.119	0.000	0.000	0.000	0.000	0.000
241	A	279	PRO	0	-0.003	-0.011	92.858	0.000	0.000	0.000	0.000	0.000
242	A	280	ASN	0	-0.030	-0.019	95.405	0.000	0.000	0.000	0.000	0.000
243	A	281	ASN	0	0.015	0.003	95.793	0.000	0.000	0.000	0.000	0.000
244	A	282	GLN	0	0.039	0.024	94.476	0.000	0.000	0.000	0.000	0.000
245	A	283	THR	0	0.014	0.015	90.165	0.000	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.010	0.004	91.306	0.000	0.000	0.000	0.000	0.000
247	A	285	ASN	0	0.020	0.009	88.877	0.000	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.046	0.027	87.393	0.000	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.042	-0.017	85.289	0.000	0.000	0.000	0.000	0.000
250	A	288	GLN	0	0.055	0.025	78.737	0.000	0.000	0.000	0.000	0.000
251	A	289	ASN	0	-0.016	-0.017	82.579	0.000	0.000	0.000	0.000	0.000
252	A	290	ALA	0	0.010	-0.006	80.819	0.000	0.000	0.000	0.000	0.000
253	A	291	ALA	0	0.046	0.032	77.432	0.000	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.010	0.036	76.983	0.000	0.000	0.000	0.000	0.000
255	A	293	ARG	1	0.828	0.898	74.703	0.006	0.006	0.000	0.000	0.000
256	A	294	THR	0	0.014	0.023	74.455	0.000	0.000	0.000	0.000	0.000
257	A	295	SER	0	0.007	0.024	69.776	0.000	0.000	0.000	0.000	0.000
258	A	296	ASN	0	0.001	-0.008	69.534	0.000	0.000	0.000	0.000	0.000
259	A	297	TRP	0	0.030	0.028	64.945	0.000	0.000	0.000	0.000	0.000
260	A	298	MET	0	-0.016	0.001	65.664	0.000	0.000	0.000	0.000	0.000
261	A	299	SER	0	0.066	0.035	62.934	0.000	0.000	0.000	0.000	0.000
262	A	300	GLY	0	0.062	0.023	59.316	0.000	0.000	0.000	0.000	0.000
263	A	301	PRO	0	-0.024	0.001	58.194	0.000	0.000	0.000	0.000	0.000
264	A	302	GLY	0	0.052	0.018	58.650	0.000	0.000	0.000	0.000	0.000
265	A	303	ILE	0	-0.053	-0.025	58.999	0.000	0.000	0.000	0.000	0.000
266	A	304	ALA	0	0.004	0.003	59.655	0.000	0.000	0.000	0.000	0.000
267	A	305	ARG	1	0.822	0.904	61.790	-0.004	-0.004	0.000	0.000	0.000
268	A	306	GLY	0	0.034	0.009	60.136	0.000	0.000	0.000	0.000	0.000
269	A	307	THR	0	-0.020	-0.017	59.392	0.000	0.000	0.000	0.000	0.000
270	A	308	HIS	1	0.823	0.901	53.638	-0.005	-0.005	0.000	0.000	0.000
271	A	309	ASN	0	0.001	0.008	54.404	-0.001	-0.001	0.000	0.000	0.000
272	A	310	ALA	0	0.037	0.015	55.379	0.000	0.000	0.000	0.000	0.000
273	A	311	THR	0	0.010	0.003	54.660	0.000	0.000	0.000	0.000	0.000
274	A	312	LEU	0	-0.015	-0.016	50.467	0.001	0.001	0.000	0.000	0.000
275	A	313	GLN	0	0.004	0.010	48.648	0.001	0.001	0.000	0.000	0.000
276	A	314	THR	0	-0.029	-0.007	47.991	0.002	0.002	0.000	0.000	0.000
277	A	315	GLN	0	-0.021	-0.016	49.701	0.000	0.000	0.000	0.000	0.000
278	A	316	SER	0	0.010	0.010	50.583	-0.001	-0.001	0.000	0.000	0.000
279	A	317	ALA	0	-0.002	-0.016	50.326	-0.001	-0.001	0.000	0.000	0.000
280	A	318	GLY	0	-0.025	-0.022	52.042	-0.001	-0.001	0.000	0.000	0.000
281	A	319	ALA	0	-0.015	-0.017	53.042	0.000	0.000	0.000	0.000	0.000
282	A	320	LEU	0	-0.061	-0.026	54.729	0.000	0.000	0.000	0.000	0.000
283	A	321	VAL	0	0.055	0.011	53.298	0.000	0.000	0.000	0.000	0.000
284	A	322	THR	0	-0.034	-0.020	52.272	0.001	0.001	0.000	0.000	0.000
285	A	323	MET	0	0.056	0.044	52.523	0.001	0.001	0.000	0.000	0.000
286	A	324	VAL	0	-0.039	-0.023	50.946	-0.001	-0.001	0.000	0.000	0.000
287	A	325	THR	0	0.066	0.029	53.079	0.001	0.001	0.000	0.000	0.000
288	A	326	ASN	0	-0.059	-0.021	53.143	-0.001	-0.001	0.000	0.000	0.000
289	A	327	GLY	0	0.004	-0.003	55.941	0.001	0.001	0.000	0.000	0.000
290	A	328	ALA	0	-0.036	-0.027	55.200	0.000	0.000	0.000	0.000	0.000
291	A	329	ASP	-1	-0.823	-0.878	56.986	0.019	0.019	0.000	0.000	0.000
292	A	330	VAL	0	-0.004	-0.011	55.431	-0.001	-0.001	0.000	0.000	0.000
293	A	331	SER	0	-0.025	-0.023	57.793	-0.001	-0.001	0.000	0.000	0.000
294	A	332	GLY	0	-0.047	-0.018	60.348	0.000	0.000	0.000	0.000	0.000
295	A	333	VAL	0	0.008	0.008	56.645	0.000	0.000	0.000	0.000	0.000
296	A	334	GLY	0	0.010	0.007	59.577	-0.001	-0.001	0.000	0.000	0.000
297	A	335	ALA	0	0.043	-0.006	56.980	0.001	0.001	0.000	0.000	0.000
298	A	336	VAL	0	-0.038	-0.024	54.546	0.000	0.000	0.000	0.000	0.000
299	A	337	ARG	0	0.002	0.019	52.690	0.001	0.001	0.000	0.000	0.000
300	A	338	VAL	0	-0.011	0.014	52.892	0.001	0.001	0.000	0.000	0.000
301	A	339	GLY	0	0.013	0.004	51.620	0.001	0.001	0.000	0.000	0.000
302	A	340	TYR	0	-0.047	-0.026	47.231	0.000	0.000	0.000	0.000	0.000
303	A	341	SER	0	0.000	-0.009	48.926	-0.001	-0.001	0.000	0.000	0.000
304	A	342	THR	0	-0.042	-0.017	48.732	0.000	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.811	-0.882	49.654	0.004	0.004	0.000	0.000	0.000
306	A	344	PRO	0	0.065	0.046	49.213	0.000	0.000	0.000	0.000	0.000
307	A	345	ILE	0	0.003	-0.023	52.468	0.000	0.000	0.000	0.000	0.000
308	A	346	TYR	0	-0.020	-0.011	53.373	0.000	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.054	0.037	55.184	0.000	0.000	0.000	0.000	0.000
310	A	348	GLY	0	-0.057	-0.032	56.219	-0.001	-0.001	0.000	0.000	0.000
311	A	349	GLN	0	-0.094	-0.049	58.448	0.000	0.000	0.000	0.000	0.000
312	A	350	GLN	0	0.047	0.034	59.344	0.000	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.013	0.000	57.821	0.000	0.000	0.000	0.000	0.000
314	A	352	ASP	-1	-0.852	-0.918	60.800	0.001	0.001	0.000	0.000	0.000
315	A	353	SER	0	-0.012	-0.010	62.171	0.000	0.000	0.000	0.000	0.000
316	A	354	ASP	-1	-0.784	-0.878	57.229	-0.001	-0.001	0.000	0.000	0.000
317	A	355	LEU	0	0.002	0.002	56.329	0.000	0.000	0.000	0.000	0.000
318	A	356	LEU	0	-0.018	-0.005	55.398	0.001	0.001	0.000	0.000	0.000
319	A	357	ARG	1	0.780	0.865	54.304	0.003	0.003	0.000	0.000	0.000
320	A	358	LEU	0	0.045	0.031	46.689	0.001	0.001	0.000	0.000	0.000
321	A	359	ARG	1	0.754	0.840	49.009	0.000	0.000	0.000	0.000	0.000
322	A	360	TYR	0	0.021	0.035	43.083	0.001	0.001	0.000	0.000	0.000
323	A	361	SER	0	0.015	-0.025	43.276	-0.001	-0.001	0.000	0.000	0.000
324	A	362	ALA	0	0.015	0.005	38.602	0.000	0.000	0.000	0.000	0.000
325	A	363	SER	0	-0.094	-0.023	38.496	0.002	0.002	0.000	0.000	0.000
326	A	364	ALA	0	0.077	0.029	37.549	-0.002	-0.002	0.000	0.000	0.000
327	A	365	ALA	0	0.014	0.015	36.736	0.002	0.002	0.000	0.000	0.000
328	A	366	GLU	-1	-0.955	-0.971	38.849	0.017	0.017	0.000	0.000	0.000
329	A	367	GLY	0	0.026	0.000	40.822	0.000	0.000	0.000	0.000	0.000
330	A	368	GLN	0	-0.080	-0.045	43.016	-0.001	-0.001	0.000	0.000	0.000
331	A	369	GLN	0	-0.024	-0.013	41.151	-0.002	-0.002	0.000	0.000	0.000
332	A	370	ASN	0	0.055	0.035	44.230	0.001	0.001	0.000	0.000	0.000
333	A	371	PRO	0	-0.025	0.013	46.153	-0.001	-0.001	0.000	0.000	0.000
334	A	372	ILE	0	-0.008	-0.003	44.917	-0.001	-0.001	0.000	0.000	0.000
335	A	373	LEU	0	0.011	-0.016	48.326	0.001	0.001	0.000	0.000	0.000
336	A	374	GLU	-1	-0.681	-0.800	44.356	-0.010	-0.010	0.000	0.000	0.000
337	A	375	ASN	0	-0.034	0.003	48.946	0.000	0.000	0.000	0.000	0.000
338	A	376	ALA	0	0.039	0.023	52.199	0.001	0.001	0.000	0.000	0.000
339	A	377	ALA	0	-0.019	-0.006	53.583	0.000	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.824	0.886	54.923	0.006	0.006	0.000	0.000	0.000
341	A	379	HIS	0	-0.046	-0.023	55.582	0.001	0.001	0.000	0.000	0.000
342	A	380	THR	0	0.018	0.009	55.669	-0.001	-0.001	0.000	0.000	0.000
343	A	381	PHE	0	-0.031	0.001	58.532	0.001	0.001	0.000	0.000	0.000
344	A	382	THR	0	-0.034	-0.062	57.306	0.000	0.000	0.000	0.000	0.000
345	A	383	ARG	1	0.847	0.915	53.175	0.005	0.005	0.000	0.000	0.000
346	A	384	GLU	-1	-0.721	-0.812	57.922	-0.004	-0.004	0.000	0.000	0.000
347	A	385	ALA	0	-0.037	-0.005	60.739	0.000	0.000	0.000	0.000	0.000
348	A	386	ARG	1	0.888	0.926	63.723	0.002	0.002	0.000	0.000	0.000
349	A	387	THR	0	-0.003	0.006	65.949	0.000	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.800	0.893	68.259	0.002	0.002	0.000	0.000	0.000
351	A	389	LEU	0	-0.013	0.001	71.918	0.000	0.000	0.000	0.000	0.000
352	A	390	ILE	0	0.007	-0.020	74.897	0.000	0.000	0.000	0.000	0.000
353	A	391	THR	0	-0.017	-0.018	78.121	0.000	0.000	0.000	0.000	0.000
354	A	392	GLY	0	0.036	0.049	80.447	0.000	0.000	0.000	0.000	0.000
355	A	393	SER	0	0.012	-0.018	83.333	0.000	0.000	0.000	0.000	0.000
356	A	394	ASN	0	-0.025	-0.014	84.432	0.000	0.000	0.000	0.000	0.000
357	A	395	GLY	0	-0.017	-0.010	81.565	0.000	0.000	0.000	0.000	0.000
358	A	396	ALA	0	-0.026	-0.004	80.455	0.000	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.793	-0.870	75.461	-0.001	-0.001	0.000	0.000	0.000
360	A	398	GLY	0	0.049	0.036	75.433	0.000	0.000	0.000	0.000	0.000
361	A	399	ASN	0	-0.065	-0.055	70.547	-0.001	-0.001	0.000	0.000	0.000
362	A	400	TYR	0	0.025	0.006	67.240	0.000	0.000	0.000	0.000	0.000
363	A	401	LYS	1	0.835	0.892	66.059	-0.002	-0.002	0.000	0.000	0.000
364	A	402	GLU	-1	-0.787	-0.873	63.891	0.004	0.004	0.000	0.000	0.000
365	A	403	TRP	0	-0.083	-0.030	63.082	0.000	0.000	0.000	0.000	0.000
366	A	404	TRP	0	0.048	0.017	60.659	0.000	0.000	0.000	0.000	0.000
367	A	405	MET	0	-0.015	0.002	56.150	0.000	0.000	0.000	0.000	0.000
368	A	406	LEU	0	-0.009	-0.002	61.648	0.000	0.000	0.000	0.000	0.000
369	A	407	PRO	0	0.032	-0.001	63.079	0.000	0.000	0.000	0.000	0.000
370	A	408	ASN	0	-0.047	-0.038	63.903	0.000	0.000	0.000	0.000	0.000
371	A	409	GLN	0	0.011	0.016	61.562	0.000	0.000	0.000	0.000	0.000
372	A	410	MET	0	-0.022	-0.012	59.975	0.000	0.000	0.000	0.000	0.000
373	A	411	TRP	0	-0.087	-0.061	54.606	0.000	0.000	0.000	0.000	0.000
374	A	412	ASP	-1	-0.764	-0.812	53.771	-0.010	-0.010	0.000	0.000	0.000
375	A	413	SER	0	0.101	0.060	48.991	0.001	0.001	0.000	0.000	0.000
376	A	414	ALA	0	0.008	-0.007	49.026	-0.001	-0.001	0.000	0.000	0.000
377	A	415	PRO	0	-0.067	-0.025	48.957	-0.001	-0.001	0.000	0.000	0.000
378	A	416	ILE	0	0.025	0.036	42.243	0.001	0.001	0.000	0.000	0.000
379	A	417	SER	0	-0.057	-0.084	44.049	-0.001	-0.001	0.000	0.000	0.000
380	A	418	ARG	1	0.788	0.886	35.561	0.029	0.029	0.000	0.000	0.000
381	A	419	TYR	0	-0.029	-0.076	38.488	-0.001	-0.001	0.000	0.000	0.000
382	A	420	ASN	0	-0.024	-0.019	39.852	0.001	0.001	0.000	0.000	0.000
383	A	421	PRO	0	0.013	0.014	37.775	-0.002	-0.002	0.000	0.000	0.000
384	A	422	ILE	0	-0.020	0.001	34.264	-0.001	-0.001	0.000	0.000	0.000
385	A	423	TRP	0	-0.018	-0.028	31.037	-0.002	-0.002	0.000	0.000	0.000
386	A	424	VAL	0	0.048	0.030	38.231	0.002	0.002	0.000	0.000	0.000
387	A	425	LYS	1	0.808	0.909	35.492	-0.013	-0.013	0.000	0.000	0.000
388	A	426	VAL	0	-0.016	-0.005	38.955	0.001	0.001	0.000	0.000	0.000
389	A	427	PRO	0	0.042	0.025	41.469	0.001	0.001	0.000	0.000	0.000
390	A	428	ARG	1	0.864	0.897	35.693	-0.021	-0.021	0.000	0.000	0.000
391	A	429	VAL	0	0.021	0.025	43.386	0.001	0.001	0.000	0.000	0.000
392	A	430	ASN	0	0.017	-0.001	47.197	-0.002	-0.002	0.000	0.000	0.000
393	A	431	ARG	1	0.925	0.954	49.375	-0.009	-0.009	0.000	0.000	0.000
394	A	432	LYS	1	0.881	0.935	45.630	-0.006	-0.006	0.000	0.000	0.000
395	A	433	THR	0	0.016	0.012	51.283	0.000	0.000	0.000	0.000	0.000
396	A	434	LEU	0	-0.005	-0.024	51.619	0.000	0.000	0.000	0.000	0.000
397	A	435	LEU	0	-0.012	0.002	45.939	-0.001	-0.001	0.000	0.000	0.000
398	A	436	ASP	-1	-0.775	-0.884	48.673	-0.004	-0.004	0.000	0.000	0.000
399	A	437	THR	0	0.019	0.006	44.710	0.001	0.001	0.000	0.000	0.000
400	A	438	GLN	0	-0.072	-0.044	47.944	-0.001	-0.001	0.000	0.000	0.000
401	A	439	ASP	-1	-0.761	-0.849	42.877	-0.002	-0.002	0.000	0.000	0.000
402	A	440	GLY	0	-0.031	-0.005	45.182	-0.001	-0.001	0.000	0.000	0.000
403	A	441	SER	0	-0.017	-0.018	40.667	-0.001	-0.001	0.000	0.000	0.000
404	A	442	ILE	0	0.010	0.000	39.160	0.001	0.001	0.000	0.000	0.000
405	A	443	PRO	0	0.001	0.014	40.545	0.002	0.002	0.000	0.000	0.000
406	A	444	MET	0	0.004	-0.009	36.942	-0.002	-0.002	0.000	0.000	0.000
407	A	445	SER	0	-0.023	-0.009	39.394	0.002	0.002	0.000	0.000	0.000
408	A	446	HIS	0	-0.012	-0.006	34.300	0.002	0.002	0.000	0.000	0.000
409	A	447	PRO	0	0.026	0.027	34.365	-0.003	-0.003	0.000	0.000	0.000
410	A	448	PRO	0	0.034	0.019	29.485	0.003	0.003	0.000	0.000	0.000
411	A	449	GLY	0	-0.012	0.003	28.335	0.004	0.004	0.000	0.000	0.000
412	A	450	THR	0	0.005	0.004	27.349	-0.006	-0.006	0.000	0.000	0.000
413	A	451	ILE	0	0.012	0.017	21.189	0.005	0.005	0.000	0.000	0.000
414	A	452	PHE	0	0.005	-0.009	23.274	-0.003	-0.003	0.000	0.000	0.000
415	A	453	ILE	0	0.022	-0.007	18.839	0.006	0.006	0.000	0.000	0.000
416	A	454	LYS	1	0.909	0.960	19.628	-0.164	-0.164	0.000	0.000	0.000
417	A	455	LEU	0	0.009	0.016	16.856	0.022	0.022	0.000	0.000	0.000
418	A	456	ALA	0	0.023	0.007	16.601	-0.019	-0.019	0.000	0.000	0.000
419	A	457	ARG	1	0.772	0.887	18.406	-0.145	-0.145	0.000	0.000	0.000
420	A	458	ILE	0	0.007	0.000	16.186	0.003	0.003	0.000	0.000	0.000
421	A	459	PRO	0	0.012	0.015	20.131	-0.021	-0.021	0.000	0.000	0.000
422	A	460	VAL	0	0.013	-0.002	22.464	0.025	0.025	0.000	0.000	0.000
423	A	461	PRO	0	-0.027	-0.007	23.863	-0.016	-0.016	0.000	0.000	0.000
424	A	462	GLY	0	0.024	0.008	26.897	-0.003	-0.003	0.000	0.000	0.000
425	A	463	ASN	0	-0.002	-0.003	29.102	0.000	0.000	0.000	0.000	0.000
426	A	464	GLY	0	-0.021	-0.009	30.487	-0.008	-0.008	0.000	0.000	0.000
427	A	465	ASP	-1	-0.892	-0.954	29.929	0.126	0.126	0.000	0.000	0.000
428	A	466	SER	0	0.012	0.020	28.033	0.003	0.003	0.000	0.000	0.000
429	A	467	PHE	0	-0.010	-0.015	23.793	0.009	0.009	0.000	0.000	0.000
430	A	468	LEU	0	-0.012	0.000	18.011	-0.014	-0.014	0.000	0.000	0.000
431	A	469	ASN	0	0.002	-0.006	22.053	-0.003	-0.003	0.000	0.000	0.000
432	A	470	ILE	0	-0.015	-0.010	17.166	0.016	0.016	0.000	0.000	0.000
433	A	471	TYR	0	0.015	0.014	18.772	-0.020	-0.020	0.000	0.000	0.000
434	A	472	VAL	0	-0.002	-0.016	14.824	0.038	0.038	0.000	0.000	0.000
435	A	473	THR	0	-0.027	-0.022	15.887	-0.035	-0.035	0.000	0.000	0.000
436	A	474	GLY	0	0.036	0.011	14.973	0.013	0.013	0.000	0.000	0.000
437	A	475	GLN	0	-0.071	-0.032	15.665	-0.012	-0.012	0.000	0.000	0.000
438	A	476	VAL	0	0.048	0.025	16.947	-0.003	-0.003	0.000	0.000	0.000
439	A	477	SER	0	-0.023	-0.002	19.672	0.000	0.000	0.000	0.000	0.000
440	A	478	CYS	0	0.002	0.001	21.636	0.010	0.010	0.000	0.000	0.000
441	A	479	GLU	-1	-0.815	-0.882	24.747	-0.106	-0.106	0.000	0.000	0.000
442	A	480	VAL	0	-0.008	-0.010	26.468	0.005	0.005	0.000	0.000	0.000
443	A	481	VAL	0	-0.011	0.004	29.924	-0.002	-0.002	0.000	0.000	0.000
444	A	482	TRP	0	0.042	-0.012	32.320	0.008	0.008	0.000	0.000	0.000
445	A	483	GLU	-1	-0.807	-0.883	35.921	-0.031	-0.031	0.000	0.000	0.000
446	A	484	VAL	0	-0.024	-0.022	38.991	0.002	0.002	0.000	0.000	0.000
447	A	485	GLU	-1	-0.760	-0.855	41.823	-0.022	-0.022	0.000	0.000	0.000
448	A	486	LYS	1	0.795	0.902	45.537	0.035	0.035	0.000	0.000	0.000
449	A	487	ARG	1	0.772	0.860	47.570	0.020	0.020	0.000	0.000	0.000
450	A	488	GLY	0	0.016	0.016	51.282	0.000	0.000	0.000	0.000	0.000
451	A	489	THR	0	-0.024	-0.014	54.440	0.001	0.001	0.000	0.000	0.000
452	A	490	LYS	1	0.911	0.938	57.676	0.018	0.018	0.000	0.000	0.000
453	A	491	ASN	0	0.006	0.002	59.327	0.001	0.001	0.000	0.000	0.000
454	A	492	TRP	0	0.008	0.006	61.802	-0.001	-0.001	0.000	0.000	0.000
455	A	493	ARG	1	0.888	0.949	62.764	0.014	0.014	0.000	0.000	0.000
456	A	494	PRO	0	0.017	0.001	58.914	0.000	0.000	0.000	0.000	0.000
457	A	495	GLU	-1	-0.754	-0.853	55.450	-0.017	-0.017	0.000	0.000	0.000
458	A	496	TYR	0	-0.027	-0.007	54.948	0.000	0.000	0.000	0.000	0.000
459	A	497	MET	0	-0.013	-0.001	51.270	-0.001	-0.001	0.000	0.000	0.000
460	A	498	HIS	0	0.027	0.014	47.626	0.001	0.001	0.000	0.000	0.000
461	A	499	SER	0	-0.001	-0.013	48.531	-0.002	-0.002	0.000	0.000	0.000
462	A	500	ALA	0	0.047	0.016	47.221	-0.001	-0.001	0.000	0.000	0.000
463	A	501	THR	0	-0.050	-0.029	49.218	0.000	0.000	0.000	0.000	0.000
464	A	502	ASN	0	-0.063	-0.032	52.051	0.001	0.001	0.000	0.000	0.000
465	A	503	MET	0	-0.038	0.016	45.246	0.001	0.001	0.000	0.000	0.000
466	A	504	SER	0	-0.036	-0.038	47.680	0.000	0.000	0.000	0.000	0.000
467	A	505	VAL	0	-0.012	-0.019	48.460	-0.001	-0.001	0.000	0.000	0.000
468	A	506	ASP	-1	-0.880	-0.943	45.902	-0.014	-0.014	0.000	0.000	0.000
469	A	507	ALA	0	-0.044	0.005	44.059	-0.001	-0.001	0.000	0.000	0.000
470	A	508	TYR	0	-0.080	-0.079	39.700	-0.002	-0.002	0.000	0.000	0.000
471	A	509	THR	0	-0.033	-0.012	39.958	-0.003	-0.003	0.000	0.000	0.000
472	A	510	ILE	0	0.000	-0.003	35.358	0.001	0.001	0.000	0.000	0.000
473	A	511	ASN	0	0.001	-0.008	39.207	0.001	0.001	0.000	0.000	0.000
474	A	512	ASN	0	-0.008	-0.011	39.824	-0.003	-0.003	0.000	0.000	0.000
475	A	513	ALA	0	0.004	0.020	38.712	0.000	0.000	0.000	0.000	0.000
476	A	514	GLY	0	0.008	0.010	34.611	-0.002	-0.002	0.000	0.000	0.000
477	A	515	VAL	0	-0.040	-0.028	34.432	0.001	0.001	0.000	0.000	0.000
478	A	516	TYR	0	-0.018	-0.051	35.771	-0.003	-0.003	0.000	0.000	0.000
479	A	517	ALA	0	-0.013	0.010	37.749	0.003	0.003	0.000	0.000	0.000
480	A	518	GLY	0	0.057	0.028	39.930	-0.002	-0.002	0.000	0.000	0.000
481	A	519	ALA	0	-0.032	-0.015	40.565	0.000	0.000	0.000	0.000	0.000
482	A	520	VAL	0	-0.019	-0.011	43.698	0.002	0.002	0.000	0.000	0.000
483	A	521	GLN	0	-0.034	-0.018	46.471	0.002	0.002	0.000	0.000	0.000
484	A	522	ASN	0	0.037	-0.021	48.395	-0.001	-0.001	0.000	0.000	0.000
485	A	523	ALA	0	0.005	0.019	49.608	0.000	0.000	0.000	0.000	0.000
486	A	524	ASP	-1	-0.693	-0.832	45.619	-0.016	-0.016	0.000	0.000	0.000
487	A	525	VAL	0	-0.017	0.020	43.531	-0.002	-0.002	0.000	0.000	0.000
488	A	526	MET	0	-0.034	0.009	43.631	-0.002	-0.002	0.000	0.000	0.000
489	A	527	GLN	0	0.008	-0.006	46.872	0.002	0.002	0.000	0.000	0.000
490	A	528	THR	0	0.021	0.024	45.544	-0.001	-0.001	0.000	0.000	0.000
491	A	529	ARG	1	0.843	0.914	48.398	0.013	0.013	0.000	0.000	0.000
492	A	530	PHE	0	0.015	0.006	50.966	0.001	0.001	0.000	0.000	0.000
493	A	531	ASN	0	0.046	0.030	49.921	0.001	0.001	0.000	0.000	0.000
494	A	532	HIS	1	0.878	0.943	49.634	0.022	0.022	0.000	0.000	0.000
495	A	533	HIS	0	-0.002	-0.001	54.426	0.000	0.000	0.000	0.000	0.000
496	A	534	LYS	1	0.830	0.907	54.847	0.011	0.011	0.000	0.000	0.000
497	A	535	VAL	0	-0.017	-0.027	58.161	0.001	0.001	0.000	0.000	0.000
498	A	536	LEU	0	-0.014	0.004	59.430	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:GLY)