FMO DATABASE

FMODB ID: NN72Q

Calculation Name: 1QZQ-B-Xray372

Preferred Name: Tyrosyl-DNA phosphodiesterase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1QZQ

Chain ID: B

ChEMBL ID: CHEMBL1075138

UniProt ID: Q9NUW8

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	448
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8882301.44217
FMO2-HF: Nuclear repulsion	8706176.366879
FMO2-HF: Total energy	-176125.075292
FMO2-MP2: Total energy	-176644.352082

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(B:161:GLY)

Summations of interaction energy for fragment #1(B:161: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.
-1.974	1.534	0.544	-1.901	-2.15	-0.003

Interaction energy analysis for fragmet #1(B:161:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	163	PRO	0	0.094	0.047	3.835	1.381	2.718	-0.016	-0.722	-0.599	0.002
4	B	164	PHE	0	-0.024	-0.009	6.990	0.180	0.180	0.000	0.000	0.000	0.000
5	B	165	GLN	0	0.060	0.050	3.192	-2.678	-1.794	0.089	-0.405	-0.567	0.003
6	B	166	PHE	0	-0.010	-0.001	5.907	-0.052	-0.052	0.000	0.000	0.000	0.000
7	B	167	TYR	0	-0.056	-0.060	2.825	-1.721	-0.434	0.471	-0.774	-0.984	-0.008
8	B	168	LEU	0	0.004	0.004	7.995	0.006	0.006	0.000	0.000	0.000	0.000
9	B	169	THR	0	0.047	0.025	10.531	0.026	0.026	0.000	0.000	0.000	0.000
10	B	170	ARG	1	0.883	0.943	11.851	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	171	VAL	0	0.008	0.012	14.119	0.007	0.007	0.000	0.000	0.000	0.000
12	B	172	SER	0	0.002	0.008	17.392	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	173	GLY	0	0.056	0.021	20.323	0.002	0.002	0.000	0.000	0.000	0.000
14	B	174	VAL	0	-0.006	0.021	17.102	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	175	LYS	1	0.966	0.971	18.424	0.112	0.112	0.000	0.000	0.000	0.000
16	B	176	PRO	0	0.095	0.031	15.544	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	177	LYS	1	0.931	0.984	13.093	0.231	0.231	0.000	0.000	0.000	0.000
18	B	178	TYR	0	0.014	0.003	12.148	-0.044	-0.044	0.000	0.000	0.000	0.000
19	B	179	ASN	0	0.018	0.001	12.086	0.024	0.024	0.000	0.000	0.000	0.000
20	B	180	SER	0	-0.028	0.012	8.930	0.052	0.052	0.000	0.000	0.000	0.000
21	B	181	GLY	0	0.056	0.017	5.635	-0.108	-0.108	0.000	0.000	0.000	0.000
22	B	182	ALA	0	-0.073	-0.023	6.588	0.062	0.062	0.000	0.000	0.000	0.000
23	B	183	LEU	0	0.019	0.006	6.691	0.021	0.021	0.000	0.000	0.000	0.000
24	B	184	HIS	0	-0.018	-0.014	10.132	-0.031	-0.031	0.000	0.000	0.000	0.000
25	B	185	ILE	0	0.021	0.013	13.217	0.035	0.035	0.000	0.000	0.000	0.000
26	B	186	LYS	1	0.940	0.960	15.464	-0.056	-0.056	0.000	0.000	0.000	0.000
27	B	187	ASP	-1	-0.868	-0.926	10.685	0.146	0.146	0.000	0.000	0.000	0.000
28	B	188	ILE	0	-0.069	-0.029	10.915	0.042	0.042	0.000	0.000	0.000	0.000
29	B	189	LEU	0	-0.042	-0.023	12.489	0.026	0.026	0.000	0.000	0.000	0.000
30	B	190	SER	0	0.012	0.014	12.539	-0.027	-0.027	0.000	0.000	0.000	0.000
31	B	191	PRO	0	0.059	0.013	14.301	0.038	0.038	0.000	0.000	0.000	0.000
32	B	192	LEU	0	-0.028	0.000	10.981	0.010	0.010	0.000	0.000	0.000	0.000
33	B	193	PHE	0	-0.084	-0.036	7.911	0.102	0.102	0.000	0.000	0.000	0.000
34	B	194	GLY	0	0.053	0.040	11.769	0.054	0.054	0.000	0.000	0.000	0.000
35	B	195	THR	0	-0.009	-0.031	15.076	-0.032	-0.032	0.000	0.000	0.000	0.000
36	B	196	LEU	0	-0.047	-0.022	18.146	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	197	VAL	0	-0.010	0.006	19.972	-0.025	-0.025	0.000	0.000	0.000	0.000
38	B	198	SER	0	0.017	-0.010	22.273	-0.018	-0.018	0.000	0.000	0.000	0.000
39	B	199	SER	0	0.005	0.012	20.994	0.021	0.021	0.000	0.000	0.000	0.000
40	B	200	ALA	0	0.009	0.009	21.753	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	201	GLN	0	-0.005	-0.026	18.969	0.018	0.018	0.000	0.000	0.000	0.000
42	B	202	PHE	0	0.003	0.009	22.094	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	203	ASN	0	0.048	-0.006	21.071	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	204	TYR	0	-0.017	0.011	24.516	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	205	CYS	0	-0.018	-0.005	26.494	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	206	PHE	0	-0.011	-0.026	25.412	0.008	0.008	0.000	0.000	0.000	0.000
47	B	207	ASP	-1	-0.838	-0.907	26.780	0.049	0.049	0.000	0.000	0.000	0.000
48	B	208	VAL	0	0.021	0.004	27.092	0.006	0.006	0.000	0.000	0.000	0.000
49	B	209	ASP	-1	-0.762	-0.846	27.824	0.057	0.057	0.000	0.000	0.000	0.000
50	B	210	TRP	0	-0.061	-0.016	20.120	0.005	0.005	0.000	0.000	0.000	0.000
51	B	211	LEU	0	0.014	0.001	21.940	0.005	0.005	0.000	0.000	0.000	0.000
52	B	212	VAL	0	0.052	0.030	23.287	0.010	0.010	0.000	0.000	0.000	0.000
53	B	213	LYS	1	0.833	0.901	24.619	-0.054	-0.054	0.000	0.000	0.000	0.000
54	B	214	GLN	0	-0.074	-0.054	19.450	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	215	TYR	0	0.023	0.015	19.534	0.015	0.015	0.000	0.000	0.000	0.000
56	B	216	PRO	0	0.032	0.026	18.084	-0.019	-0.019	0.000	0.000	0.000	0.000
57	B	217	PRO	0	-0.018	-0.027	20.921	0.000	0.000	0.000	0.000	0.000	0.000
58	B	218	GLU	-1	-0.840	-0.924	20.737	0.105	0.105	0.000	0.000	0.000	0.000
59	B	219	PHE	0	-0.015	-0.016	17.401	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	220	ARG	1	0.836	0.937	23.230	-0.084	-0.084	0.000	0.000	0.000	0.000
61	B	221	LYS	1	0.970	0.984	25.666	-0.072	-0.072	0.000	0.000	0.000	0.000
62	B	222	LYS	1	0.870	0.947	23.811	-0.140	-0.140	0.000	0.000	0.000	0.000
63	B	223	PRO	0	0.025	0.012	26.639	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	224	ILE	0	-0.031	-0.005	24.413	0.012	0.012	0.000	0.000	0.000	0.000
65	B	225	LEU	0	-0.013	0.012	25.992	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	226	LEU	0	0.017	0.015	25.928	0.010	0.010	0.000	0.000	0.000	0.000
67	B	227	VAL	0	-0.024	-0.013	26.497	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	228	HIS	0	0.070	0.027	27.267	0.001	0.001	0.000	0.000	0.000	0.000
69	B	229	GLY	0	0.044	0.007	29.830	0.000	0.000	0.000	0.000	0.000	0.000
70	B	230	ASP	-1	-0.886	-0.928	32.606	0.052	0.052	0.000	0.000	0.000	0.000
71	B	231	LYS	1	0.844	0.894	34.887	-0.046	-0.046	0.000	0.000	0.000	0.000
72	B	232	ARG	1	0.823	0.878	38.645	-0.034	-0.034	0.000	0.000	0.000	0.000
73	B	233	GLU	-1	-0.699	-0.828	40.857	0.034	0.034	0.000	0.000	0.000	0.000
74	B	234	ALA	0	0.015	0.026	36.066	0.001	0.001	0.000	0.000	0.000	0.000
75	B	235	LYS	1	0.894	0.941	36.303	-0.052	-0.052	0.000	0.000	0.000	0.000
76	B	236	ALA	0	0.006	0.001	37.207	0.002	0.002	0.000	0.000	0.000	0.000
77	B	237	HIS	0	0.026	0.012	34.673	0.000	0.000	0.000	0.000	0.000	0.000
78	B	238	LEU	0	0.007	0.007	30.638	0.001	0.001	0.000	0.000	0.000	0.000
79	B	239	HIS	0	-0.010	-0.022	34.451	0.002	0.002	0.000	0.000	0.000	0.000
80	B	240	ALA	0	-0.006	0.001	36.549	0.001	0.001	0.000	0.000	0.000	0.000
81	B	241	GLN	0	-0.006	0.000	31.407	0.002	0.002	0.000	0.000	0.000	0.000
82	B	242	ALA	0	-0.011	-0.014	32.696	0.002	0.002	0.000	0.000	0.000	0.000
83	B	243	LYS	1	0.923	0.972	33.690	-0.046	-0.046	0.000	0.000	0.000	0.000
84	B	244	PRO	0	-0.017	-0.006	34.810	0.000	0.000	0.000	0.000	0.000	0.000
85	B	245	TYR	0	-0.059	-0.057	30.939	0.002	0.002	0.000	0.000	0.000	0.000
86	B	246	GLU	-1	-0.881	-0.945	33.448	0.058	0.058	0.000	0.000	0.000	0.000
87	B	247	ASN	0	-0.098	-0.038	28.089	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	248	ILE	0	0.000	-0.005	28.537	0.008	0.008	0.000	0.000	0.000	0.000
89	B	249	SER	0	0.000	0.013	30.430	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	250	LEU	0	-0.016	-0.018	30.509	0.005	0.005	0.000	0.000	0.000	0.000
91	B	251	CYS	0	-0.041	-0.024	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	252	GLN	0	-0.008	0.011	31.599	0.001	0.001	0.000	0.000	0.000	0.000
93	B	253	ALA	0	0.020	0.015	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	254	LYS	1	0.878	0.957	32.921	-0.072	-0.072	0.000	0.000	0.000	0.000
95	B	255	LEU	0	-0.003	-0.003	32.633	0.002	0.002	0.000	0.000	0.000	0.000
96	B	256	ASP	-1	-0.864	-0.932	36.532	0.048	0.048	0.000	0.000	0.000	0.000
97	B	257	ILE	0	-0.026	-0.003	37.543	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	258	ALA	0	-0.014	-0.008	38.469	0.001	0.001	0.000	0.000	0.000	0.000
99	B	259	PHE	0	0.008	-0.012	38.077	0.000	0.000	0.000	0.000	0.000	0.000
100	B	260	GLY	0	0.065	0.062	34.572	0.000	0.000	0.000	0.000	0.000	0.000
101	B	261	THR	0	-0.023	-0.022	30.911	0.001	0.001	0.000	0.000	0.000	0.000
102	B	262	HIS	0	0.049	0.018	25.905	0.006	0.006	0.000	0.000	0.000	0.000
103	B	263	HIS	0	-0.060	-0.045	24.786	0.000	0.000	0.000	0.000	0.000	0.000
104	B	264	THR	0	0.034	0.013	22.193	0.000	0.000	0.000	0.000	0.000	0.000
105	B	265	LYS	1	0.790	0.923	19.717	-0.089	-0.089	0.000	0.000	0.000	0.000
106	B	266	MET	0	-0.015	-0.002	18.087	0.018	0.018	0.000	0.000	0.000	0.000
107	B	267	MET	0	-0.040	-0.001	15.994	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	268	LEU	0	-0.021	0.009	17.397	0.037	0.037	0.000	0.000	0.000	0.000
109	B	269	LEU	0	0.021	-0.004	14.712	-0.030	-0.030	0.000	0.000	0.000	0.000
110	B	270	LEU	0	-0.011	0.000	17.981	0.026	0.026	0.000	0.000	0.000	0.000
111	B	271	TYR	0	0.055	0.013	14.042	0.012	0.012	0.000	0.000	0.000	0.000
112	B	272	GLU	-1	-0.937	-0.971	19.197	0.143	0.143	0.000	0.000	0.000	0.000
113	B	273	GLU	-1	-0.816	-0.891	16.447	0.249	0.249	0.000	0.000	0.000	0.000
114	B	274	GLY	0	-0.022	-0.008	17.335	0.026	0.026	0.000	0.000	0.000	0.000
115	B	275	LEU	0	-0.048	-0.019	17.161	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	276	ARG	1	0.875	0.950	9.747	-0.718	-0.718	0.000	0.000	0.000	0.000
117	B	277	VAL	0	-0.008	-0.008	14.242	-0.077	-0.077	0.000	0.000	0.000	0.000
118	B	278	VAL	0	0.007	0.004	12.373	0.073	0.073	0.000	0.000	0.000	0.000
119	B	279	ILE	0	0.004	0.012	13.677	-0.063	-0.063	0.000	0.000	0.000	0.000
120	B	280	HIS	0	-0.005	-0.013	13.971	0.010	0.010	0.000	0.000	0.000	0.000
121	B	281	THR	0	0.028	0.005	15.683	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	282	SER	0	-0.009	0.006	16.901	-0.020	-0.020	0.000	0.000	0.000	0.000
123	B	283	ASN	0	0.013	-0.025	19.429	0.015	0.015	0.000	0.000	0.000	0.000
124	B	284	LEU	0	-0.053	-0.023	20.122	0.003	0.003	0.000	0.000	0.000	0.000
125	B	285	ILE	0	0.044	0.017	22.983	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	286	HIS	0	0.065	0.016	23.004	0.008	0.008	0.000	0.000	0.000	0.000
127	B	287	ALA	0	0.044	0.004	22.664	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	288	ASP	-1	-0.802	-0.875	20.884	0.052	0.052	0.000	0.000	0.000	0.000
129	B	289	TRP	0	-0.024	-0.024	14.049	0.007	0.007	0.000	0.000	0.000	0.000
130	B	290	HIS	0	0.002	0.020	18.665	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	291	GLN	0	-0.015	-0.036	19.963	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	292	LYS	1	0.841	0.925	19.879	-0.024	-0.024	0.000	0.000	0.000	0.000
133	B	293	THR	0	-0.024	-0.021	15.963	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	294	GLN	0	0.011	-0.009	15.703	0.006	0.006	0.000	0.000	0.000	0.000
135	B	295	GLY	0	0.012	-0.009	13.022	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	296	ILE	0	-0.033	-0.026	10.099	0.012	0.012	0.000	0.000	0.000	0.000
137	B	297	TRP	0	0.032	0.018	9.753	-0.028	-0.028	0.000	0.000	0.000	0.000
138	B	298	LEU	0	-0.026	-0.018	6.360	-0.087	-0.087	0.000	0.000	0.000	0.000
139	B	299	SER	0	0.017	0.026	8.967	0.144	0.144	0.000	0.000	0.000	0.000
140	B	300	PRO	0	0.031	0.018	9.529	0.144	0.144	0.000	0.000	0.000	0.000
141	B	301	LEU	0	-0.048	-0.026	10.549	-0.133	-0.133	0.000	0.000	0.000	0.000
142	B	302	TYR	0	0.017	-0.022	12.564	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	303	PRO	0	0.081	0.056	15.946	-0.037	-0.037	0.000	0.000	0.000	0.000
144	B	304	ARG	1	0.974	0.972	18.303	-0.200	-0.200	0.000	0.000	0.000	0.000
145	B	305	ILE	0	-0.053	-0.037	21.952	0.000	0.000	0.000	0.000	0.000	0.000
146	B	306	ALA	0	0.014	-0.008	24.394	-0.010	-0.010	0.000	0.000	0.000	0.000
147	B	307	ASP	-1	-0.841	-0.904	26.633	0.112	0.112	0.000	0.000	0.000	0.000
148	B	308	GLY	0	0.030	0.024	29.443	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	309	THR	0	-0.061	-0.028	28.649	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	310	HIS	0	-0.025	-0.008	29.876	0.010	0.010	0.000	0.000	0.000	0.000
151	B	311	LYS	1	0.914	0.927	22.242	-0.200	-0.200	0.000	0.000	0.000	0.000
152	B	312	SER	0	0.003	0.035	26.015	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	313	GLY	0	-0.001	-0.012	22.981	0.004	0.004	0.000	0.000	0.000	0.000
154	B	314	GLU	-1	-0.779	-0.893	21.676	0.212	0.212	0.000	0.000	0.000	0.000
155	B	315	SER	0	-0.010	-0.004	18.089	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	316	PRO	0	0.018	0.000	19.051	-0.021	-0.021	0.000	0.000	0.000	0.000
157	B	317	THR	0	-0.064	-0.044	17.845	-0.015	-0.015	0.000	0.000	0.000	0.000
158	B	318	HIS	0	-0.032	-0.019	20.924	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	319	PHE	0	0.023	0.022	17.010	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	320	LYS	1	0.803	0.902	20.651	-0.199	-0.199	0.000	0.000	0.000	0.000
161	B	321	ALA	0	0.007	-0.006	22.408	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	322	ASP	-1	-0.779	-0.868	23.048	0.118	0.118	0.000	0.000	0.000	0.000
163	B	323	LEU	0	-0.020	-0.012	19.738	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	324	ILE	0	-0.010	-0.009	23.280	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	325	SER	0	0.009	0.004	26.398	-0.013	-0.013	0.000	0.000	0.000	0.000
166	B	326	TYR	0	-0.040	-0.026	24.504	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	327	LEU	0	-0.013	-0.018	23.877	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	328	MET	0	0.004	0.011	27.587	-0.008	-0.008	0.000	0.000	0.000	0.000
169	B	329	ALA	0	-0.010	0.013	30.482	-0.008	-0.008	0.000	0.000	0.000	0.000
170	B	330	TYR	0	-0.033	-0.035	26.925	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	331	ASN	0	-0.086	-0.034	32.207	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	332	ALA	0	0.034	0.018	32.207	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	333	PRO	0	0.052	0.012	33.242	0.006	0.006	0.000	0.000	0.000	0.000
174	B	334	SER	0	0.067	0.024	31.050	0.004	0.004	0.000	0.000	0.000	0.000
175	B	335	LEU	0	0.009	0.002	26.981	0.008	0.008	0.000	0.000	0.000	0.000
176	B	336	LYS	1	0.824	0.920	28.988	-0.092	-0.092	0.000	0.000	0.000	0.000
177	B	337	GLU	-1	-0.868	-0.944	30.263	0.103	0.103	0.000	0.000	0.000	0.000
178	B	338	TRP	0	-0.020	-0.015	21.709	0.014	0.014	0.000	0.000	0.000	0.000
179	B	339	ILE	0	-0.043	-0.020	25.785	0.014	0.014	0.000	0.000	0.000	0.000
180	B	340	ASP	-1	-0.761	-0.879	27.271	0.118	0.118	0.000	0.000	0.000	0.000
181	B	341	VAL	0	0.002	0.010	22.976	0.005	0.005	0.000	0.000	0.000	0.000
182	B	342	ILE	0	-0.001	0.005	21.855	0.015	0.015	0.000	0.000	0.000	0.000
183	B	343	HIS	0	0.016	0.002	23.736	0.017	0.017	0.000	0.000	0.000	0.000
184	B	344	LYS	1	0.829	0.939	25.465	-0.141	-0.141	0.000	0.000	0.000	0.000
185	B	345	HIS	0	-0.011	-0.015	19.758	0.009	0.009	0.000	0.000	0.000	0.000
186	B	346	ASP	-1	-0.782	-0.860	19.623	0.232	0.232	0.000	0.000	0.000	0.000
187	B	347	LEU	0	-0.022	-0.015	17.587	0.039	0.039	0.000	0.000	0.000	0.000
188	B	348	SER	0	-0.015	-0.032	17.924	0.024	0.024	0.000	0.000	0.000	0.000
189	B	349	GLU	-1	-0.919	-0.957	11.799	0.765	0.765	0.000	0.000	0.000	0.000
190	B	350	THR	0	-0.079	-0.033	13.835	0.076	0.076	0.000	0.000	0.000	0.000
191	B	351	ASN	0	0.057	0.046	10.658	-0.057	-0.057	0.000	0.000	0.000	0.000
192	B	352	VAL	0	-0.006	0.013	12.833	-0.054	-0.054	0.000	0.000	0.000	0.000
193	B	353	TYR	0	0.027	-0.001	15.672	0.005	0.005	0.000	0.000	0.000	0.000
194	B	354	LEU	0	-0.004	0.020	18.897	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	355	ILE	0	0.000	-0.005	20.451	-0.020	-0.020	0.000	0.000	0.000	0.000
196	B	356	GLY	0	0.032	0.018	22.595	0.004	0.004	0.000	0.000	0.000	0.000
197	B	357	SER	0	-0.052	-0.043	24.893	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	358	THR	0	0.019	0.011	28.082	0.004	0.004	0.000	0.000	0.000	0.000
199	B	359	PRO	0	-0.007	-0.007	30.702	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	360	GLY	0	0.026	0.004	34.126	0.002	0.002	0.000	0.000	0.000	0.000
201	B	361	ARG	1	0.788	0.872	36.907	-0.037	-0.037	0.000	0.000	0.000	0.000
202	B	362	PHE	0	0.017	0.013	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	363	GLN	0	0.047	0.012	38.071	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	364	GLY	0	0.045	0.018	39.597	0.002	0.002	0.000	0.000	0.000	0.000
205	B	365	SER	0	0.049	0.013	36.672	0.000	0.000	0.000	0.000	0.000	0.000
206	B	366	GLN	0	0.050	0.020	35.013	0.005	0.005	0.000	0.000	0.000	0.000
207	B	367	LYS	1	0.821	0.935	34.339	-0.038	-0.038	0.000	0.000	0.000	0.000
208	B	368	ASP	-1	-0.860	-0.940	31.901	0.048	0.048	0.000	0.000	0.000	0.000
209	B	369	ASN	0	-0.001	0.007	30.038	0.004	0.004	0.000	0.000	0.000	0.000
210	B	370	TRP	0	0.013	0.000	27.009	0.008	0.008	0.000	0.000	0.000	0.000
211	B	371	GLY	0	0.062	0.035	28.364	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	372	HIS	1	0.803	0.877	28.067	-0.032	-0.032	0.000	0.000	0.000	0.000
213	B	373	PHE	0	0.003	-0.005	29.450	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	374	ARG	1	0.767	0.882	23.407	-0.114	-0.114	0.000	0.000	0.000	0.000
215	B	375	LEU	0	0.005	-0.005	23.425	0.003	0.003	0.000	0.000	0.000	0.000
216	B	376	LYS	1	0.846	0.928	26.367	-0.026	-0.026	0.000	0.000	0.000	0.000
217	B	377	LYS	1	0.846	0.925	28.985	-0.060	-0.060	0.000	0.000	0.000	0.000
218	B	378	LEU	0	0.029	0.014	22.623	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	379	LEU	0	-0.002	0.001	23.420	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	380	LYS	1	0.910	0.967	26.343	-0.038	-0.038	0.000	0.000	0.000	0.000
221	B	381	ASP	-1	-0.903	-0.964	28.237	0.048	0.048	0.000	0.000	0.000	0.000
222	B	382	HIS	0	0.029	0.027	23.393	0.004	0.004	0.000	0.000	0.000	0.000
223	B	383	ALA	0	-0.002	0.025	23.880	0.000	0.000	0.000	0.000	0.000	0.000
224	B	384	SER	0	0.028	0.005	25.306	0.002	0.002	0.000	0.000	0.000	0.000
225	B	385	SER	0	-0.027	-0.005	27.612	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	386	MET	0	0.007	0.024	25.946	0.001	0.001	0.000	0.000	0.000	0.000
227	B	387	PRO	0	0.030	-0.001	30.203	0.002	0.002	0.000	0.000	0.000	0.000
228	B	388	ASN	0	0.015	-0.005	31.958	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	389	ALA	0	0.071	0.055	30.535	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	390	GLU	-1	-0.930	-0.974	31.179	-0.010	-0.010	0.000	0.000	0.000	0.000
231	B	391	SER	0	-0.038	-0.029	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	392	TRP	0	-0.001	-0.002	23.496	-0.007	-0.007	0.000	0.000	0.000	0.000
233	B	393	PRO	0	0.027	0.026	26.727	0.008	0.008	0.000	0.000	0.000	0.000
234	B	394	VAL	0	-0.014	-0.006	26.221	0.000	0.000	0.000	0.000	0.000	0.000
235	B	395	VAL	0	-0.014	-0.014	23.046	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	396	GLY	0	0.018	0.005	23.897	0.007	0.007	0.000	0.000	0.000	0.000
237	B	397	GLN	0	-0.026	0.019	20.101	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	398	PHE	0	0.002	-0.005	22.778	0.009	0.009	0.000	0.000	0.000	0.000
239	B	399	SER	0	0.047	0.016	24.027	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	400	SER	0	-0.009	-0.001	26.020	0.000	0.000	0.000	0.000	0.000	0.000
241	B	401	VAL	0	0.036	0.015	29.278	0.001	0.001	0.000	0.000	0.000	0.000
242	B	402	GLY	0	0.020	0.018	32.066	0.001	0.001	0.000	0.000	0.000	0.000
243	B	403	SER	0	-0.001	-0.012	34.720	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	404	LEU	0	-0.022	-0.027	33.699	0.003	0.003	0.000	0.000	0.000	0.000
245	B	405	GLY	0	-0.028	-0.020	37.759	0.000	0.000	0.000	0.000	0.000	0.000
246	B	406	ALA	0	0.052	0.018	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	407	ASP	-1	-0.736	-0.828	42.397	0.005	0.005	0.000	0.000	0.000	0.000
248	B	408	GLU	-1	-0.765	-0.875	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	409	SER	0	-0.071	-0.056	38.984	0.002	0.002	0.000	0.000	0.000	0.000
250	B	410	LYS	1	0.818	0.890	41.361	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	411	TRP	0	-0.074	-0.053	31.406	0.001	0.001	0.000	0.000	0.000	0.000
252	B	412	LEU	0	0.041	0.029	32.259	0.002	0.002	0.000	0.000	0.000	0.000
253	B	413	CYS	0	-0.022	-0.014	34.511	0.001	0.001	0.000	0.000	0.000	0.000
254	B	414	SER	0	0.005	0.010	36.585	0.000	0.000	0.000	0.000	0.000	0.000
255	B	415	GLU	-1	-0.750	-0.891	35.752	0.028	0.028	0.000	0.000	0.000	0.000
256	B	416	PHE	0	-0.039	-0.016	27.897	0.002	0.002	0.000	0.000	0.000	0.000
257	B	417	LYS	1	0.915	0.955	31.310	0.006	0.006	0.000	0.000	0.000	0.000
258	B	418	GLU	-1	-0.768	-0.866	31.928	0.012	0.012	0.000	0.000	0.000	0.000
259	B	419	SER	0	-0.074	-0.037	30.216	0.002	0.002	0.000	0.000	0.000	0.000
260	B	420	MET	0	-0.006	0.009	25.229	0.001	0.001	0.000	0.000	0.000	0.000
261	B	421	LEU	0	-0.002	0.008	27.630	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	422	THR	0	-0.055	-0.035	29.921	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	423	LEU	0	-0.009	-0.018	25.826	0.000	0.000	0.000	0.000	0.000	0.000
264	B	424	GLY	0	0.033	0.046	28.695	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	425	LYS	1	0.824	0.892	30.505	-0.041	-0.041	0.000	0.000	0.000	0.000
266	B	426	GLU	-1	-0.867	-0.939	32.921	0.012	0.012	0.000	0.000	0.000	0.000
267	B	427	SER	0	0.015	0.001	36.130	0.001	0.001	0.000	0.000	0.000	0.000
268	B	428	LYS	1	0.908	0.931	38.160	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	429	THR	0	0.044	0.039	39.668	0.001	0.001	0.000	0.000	0.000	0.000
270	B	430	PRO	0	0.040	0.026	40.392	0.000	0.000	0.000	0.000	0.000	0.000
271	B	431	GLY	0	0.027	0.000	41.726	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	432	LYS	1	0.862	0.930	35.213	-0.011	-0.011	0.000	0.000	0.000	0.000
273	B	433	SER	0	-0.003	0.010	36.188	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	434	SER	0	-0.030	-0.015	37.058	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	435	VAL	0	0.012	0.020	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	436	PRO	0	0.027	0.016	31.251	0.003	0.003	0.000	0.000	0.000	0.000
277	B	437	LEU	0	-0.015	-0.008	29.236	0.001	0.001	0.000	0.000	0.000	0.000
278	B	438	TYR	0	0.022	0.012	27.231	0.000	0.000	0.000	0.000	0.000	0.000
279	B	439	LEU	0	-0.018	-0.019	27.465	0.003	0.003	0.000	0.000	0.000	0.000
280	B	440	ILE	0	-0.009	-0.012	22.810	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	441	TYR	0	-0.045	-0.040	26.069	0.007	0.007	0.000	0.000	0.000	0.000
282	B	442	PRO	0	0.028	0.035	25.779	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	443	SER	0	0.005	0.006	28.369	0.004	0.004	0.000	0.000	0.000	0.000
284	B	444	VAL	0	0.012	-0.015	31.371	0.000	0.000	0.000	0.000	0.000	0.000
285	B	445	GLU	-1	-0.783	-0.867	32.907	-0.023	-0.023	0.000	0.000	0.000	0.000
286	B	446	ASN	0	0.002	0.019	27.674	0.001	0.001	0.000	0.000	0.000	0.000
287	B	447	VAL	0	0.070	0.030	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	448	ARG	1	0.793	0.902	30.119	0.022	0.022	0.000	0.000	0.000	0.000
289	B	449	THR	0	-0.043	-0.053	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	450	SER	0	-0.021	-0.002	26.235	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	451	LEU	0	-0.001	-0.028	21.774	0.000	0.000	0.000	0.000	0.000	0.000
292	B	452	GLU	-1	-0.819	-0.890	25.341	0.010	0.010	0.000	0.000	0.000	0.000
293	B	453	GLY	0	0.029	0.044	28.076	0.002	0.002	0.000	0.000	0.000	0.000
294	B	454	TYR	0	-0.016	-0.068	30.372	0.001	0.001	0.000	0.000	0.000	0.000
295	B	455	PRO	0	-0.006	0.006	30.674	0.003	0.003	0.000	0.000	0.000	0.000
296	B	456	ALA	0	0.030	0.036	26.980	0.004	0.004	0.000	0.000	0.000	0.000
297	B	457	GLY	0	-0.009	-0.034	28.244	0.003	0.003	0.000	0.000	0.000	0.000
298	B	458	GLY	0	-0.041	-0.023	30.779	0.002	0.002	0.000	0.000	0.000	0.000
299	B	459	SER	0	-0.058	-0.037	26.056	0.003	0.003	0.000	0.000	0.000	0.000
300	B	460	LEU	0	-0.033	-0.008	26.028	0.002	0.002	0.000	0.000	0.000	0.000
301	B	461	PRO	0	0.014	0.000	29.153	-0.003	-0.003	0.000	0.000	0.000	0.000
302	B	462	TYR	0	-0.029	-0.018	32.274	0.003	0.003	0.000	0.000	0.000	0.000
303	B	463	SER	0	0.017	0.001	34.152	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	464	ILE	0	0.076	0.013	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	465	GLN	0	0.089	0.057	40.799	0.000	0.000	0.000	0.000	0.000	0.000
306	B	466	THR	0	-0.108	-0.055	36.831	0.001	0.001	0.000	0.000	0.000	0.000
307	B	467	ALA	0	0.037	0.007	38.004	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	468	GLU	-1	-0.933	-0.957	39.499	0.005	0.005	0.000	0.000	0.000	0.000
309	B	469	LYS	1	0.845	0.931	41.437	-0.012	-0.012	0.000	0.000	0.000	0.000
310	B	470	GLN	0	-0.027	-0.030	36.450	0.002	0.002	0.000	0.000	0.000	0.000
311	B	471	ASN	0	0.041	0.002	39.580	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	472	TRP	0	0.024	0.035	37.218	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	473	LEU	0	-0.001	0.007	33.834	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	474	HIS	0	0.031	0.026	35.495	0.000	0.000	0.000	0.000	0.000	0.000
315	B	475	SER	0	-0.008	0.007	36.083	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	476	TYR	0	-0.064	-0.056	32.816	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	477	PHE	0	-0.066	-0.031	31.249	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	478	HIS	0	-0.001	-0.004	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	479	LYS	1	0.824	0.898	28.526	0.044	0.044	0.000	0.000	0.000	0.000
320	B	480	TRP	0	-0.069	-0.022	18.502	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	481	SER	0	-0.007	-0.032	23.373	0.003	0.003	0.000	0.000	0.000	0.000
322	B	482	ALA	0	0.014	0.000	18.255	-0.003	-0.003	0.000	0.000	0.000	0.000
323	B	483	GLU	-1	-0.814	-0.874	18.999	-0.109	-0.109	0.000	0.000	0.000	0.000
324	B	484	THR	0	-0.090	-0.033	15.902	-0.035	-0.035	0.000	0.000	0.000	0.000
325	B	485	SER	0	-0.055	-0.046	13.993	-0.030	-0.030	0.000	0.000	0.000	0.000
326	B	486	GLY	0	-0.023	-0.014	15.285	0.009	0.009	0.000	0.000	0.000	0.000
327	B	487	ARG	1	0.814	0.883	13.462	0.097	0.097	0.000	0.000	0.000	0.000
328	B	488	SER	0	0.011	-0.020	19.119	0.012	0.012	0.000	0.000	0.000	0.000
329	B	489	ASN	0	0.014	0.012	22.499	0.008	0.008	0.000	0.000	0.000	0.000
330	B	490	ALA	0	-0.006	0.019	19.667	0.008	0.008	0.000	0.000	0.000	0.000
331	B	491	MET	0	0.030	0.023	21.116	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	492	PRO	0	-0.032	0.006	20.554	0.007	0.007	0.000	0.000	0.000	0.000
333	B	493	HIS	0	-0.005	-0.013	20.255	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	494	ILE	0	-0.006	0.029	14.962	0.012	0.012	0.000	0.000	0.000	0.000
335	B	495	LYS	1	0.798	0.919	18.918	-0.062	-0.062	0.000	0.000	0.000	0.000
336	B	496	THR	0	-0.022	-0.020	16.705	0.006	0.006	0.000	0.000	0.000	0.000
337	B	497	TYR	0	-0.022	-0.037	19.656	-0.008	-0.008	0.000	0.000	0.000	0.000
338	B	498	MET	0	0.008	0.017	19.224	0.001	0.001	0.000	0.000	0.000	0.000
339	B	499	ARG	1	0.868	0.949	21.291	0.011	0.011	0.000	0.000	0.000	0.000
340	B	500	PRO	0	0.022	0.005	22.037	-0.004	-0.004	0.000	0.000	0.000	0.000
341	B	501	SER	0	0.010	-0.013	23.195	0.006	0.006	0.000	0.000	0.000	0.000
342	B	502	PRO	0	0.006	-0.014	25.515	-0.003	-0.003	0.000	0.000	0.000	0.000
343	B	503	ASP	-1	-0.803	-0.848	25.946	-0.088	-0.088	0.000	0.000	0.000	0.000
344	B	504	PHE	0	-0.037	-0.038	23.058	-0.007	-0.007	0.000	0.000	0.000	0.000
345	B	505	SER	0	-0.069	-0.041	21.526	-0.015	-0.015	0.000	0.000	0.000	0.000
346	B	506	LYS	1	0.924	0.955	19.611	0.055	0.055	0.000	0.000	0.000	0.000
347	B	507	ILE	0	-0.008	-0.003	16.101	0.012	0.012	0.000	0.000	0.000	0.000
348	B	508	ALA	0	0.009	0.006	19.830	-0.002	-0.002	0.000	0.000	0.000	0.000
349	B	509	TRP	0	0.003	-0.009	18.888	0.013	0.013	0.000	0.000	0.000	0.000
350	B	510	PHE	0	0.014	0.004	14.613	-0.020	-0.020	0.000	0.000	0.000	0.000
351	B	511	LEU	0	-0.027	0.004	17.031	0.024	0.024	0.000	0.000	0.000	0.000
352	B	512	VAL	0	0.017	0.024	13.479	-0.021	-0.021	0.000	0.000	0.000	0.000
353	B	513	THR	0	0.006	-0.023	16.796	0.020	0.020	0.000	0.000	0.000	0.000
354	B	514	SER	0	0.022	-0.014	19.478	-0.005	-0.005	0.000	0.000	0.000	0.000
355	B	515	ALA	0	-0.001	0.006	21.844	-0.009	-0.009	0.000	0.000	0.000	0.000
356	B	516	ASN	0	0.073	0.038	24.540	-0.009	-0.009	0.000	0.000	0.000	0.000
357	B	517	LEU	0	0.052	0.043	26.730	0.002	0.002	0.000	0.000	0.000	0.000
358	B	518	SER	0	0.031	-0.008	29.483	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	519	LYS	1	0.951	0.983	31.527	-0.017	-0.017	0.000	0.000	0.000	0.000
360	B	520	ALA	0	-0.041	-0.004	33.044	0.002	0.002	0.000	0.000	0.000	0.000
361	B	521	ALA	0	0.042	0.034	27.903	0.004	0.004	0.000	0.000	0.000	0.000
362	B	522	TRP	0	-0.003	0.002	24.134	0.007	0.007	0.000	0.000	0.000	0.000
363	B	523	GLY	0	0.029	0.011	30.126	0.002	0.002	0.000	0.000	0.000	0.000
364	B	524	ALA	0	-0.041	-0.036	33.670	-0.003	-0.003	0.000	0.000	0.000	0.000
365	B	525	LEU	0	-0.012	-0.003	37.063	0.002	0.002	0.000	0.000	0.000	0.000
366	B	526	GLU	-1	-0.772	-0.863	39.578	0.030	0.030	0.000	0.000	0.000	0.000
367	B	527	LYS	1	0.899	0.936	42.903	-0.031	-0.031	0.000	0.000	0.000	0.000
368	B	528	ASN	0	0.034	0.029	46.122	0.000	0.000	0.000	0.000	0.000	0.000
369	B	529	GLY	0	0.055	0.030	42.001	0.000	0.000	0.000	0.000	0.000	0.000
370	B	530	THR	0	-0.050	-0.026	41.785	0.002	0.002	0.000	0.000	0.000	0.000
371	B	531	GLN	0	-0.018	-0.025	40.760	0.003	0.003	0.000	0.000	0.000	0.000
372	B	532	LEU	0	0.004	0.036	33.069	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	533	MET	0	-0.097	-0.035	37.251	0.004	0.004	0.000	0.000	0.000	0.000
374	B	534	ILE	0	0.028	0.014	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
375	B	535	ARG	1	0.911	0.941	34.244	-0.032	-0.032	0.000	0.000	0.000	0.000
376	B	536	SER	0	-0.013	0.003	30.110	-0.002	-0.002	0.000	0.000	0.000	0.000
377	B	537	TYR	0	-0.065	-0.038	27.378	0.001	0.001	0.000	0.000	0.000	0.000
378	B	538	GLU	-1	-0.822	-0.886	24.725	0.067	0.067	0.000	0.000	0.000	0.000
379	B	539	LEU	0	0.029	0.008	20.243	0.004	0.004	0.000	0.000	0.000	0.000
380	B	540	GLY	0	0.012	0.003	18.407	-0.007	-0.007	0.000	0.000	0.000	0.000
381	B	541	VAL	0	-0.023	0.014	13.658	0.004	0.004	0.000	0.000	0.000	0.000
382	B	542	LEU	0	-0.026	-0.025	16.773	-0.024	-0.024	0.000	0.000	0.000	0.000
383	B	543	PHE	0	0.015	0.007	10.715	0.008	0.008	0.000	0.000	0.000	0.000
384	B	544	LEU	0	0.033	-0.004	15.815	-0.033	-0.033	0.000	0.000	0.000	0.000
385	B	545	PRO	0	0.043	0.021	17.234	0.020	0.020	0.000	0.000	0.000	0.000
386	B	546	SER	0	0.028	0.014	18.143	0.009	0.009	0.000	0.000	0.000	0.000
387	B	547	ALA	0	-0.037	-0.007	16.923	0.005	0.005	0.000	0.000	0.000	0.000
388	B	548	PHE	0	-0.067	-0.056	10.487	0.036	0.036	0.000	0.000	0.000	0.000
389	B	549	GLY	0	-0.014	0.016	15.806	-0.021	-0.021	0.000	0.000	0.000	0.000
390	B	550	LEU	0	-0.037	-0.022	14.721	-0.028	-0.028	0.000	0.000	0.000	0.000
391	B	551	ASP	-1	-0.881	-0.932	19.174	-0.019	-0.019	0.000	0.000	0.000	0.000
392	B	552	SER	0	-0.120	-0.083	20.162	0.003	0.003	0.000	0.000	0.000	0.000
393	B	553	PHE	0	0.002	0.022	14.608	-0.013	-0.013	0.000	0.000	0.000	0.000
394	B	554	LYS	1	0.974	0.980	16.010	0.199	0.199	0.000	0.000	0.000	0.000
395	B	555	VAL	0	0.026	0.019	15.290	-0.034	-0.034	0.000	0.000	0.000	0.000
396	B	556	LYS	1	0.856	0.951	7.963	1.047	1.047	0.000	0.000	0.000	0.000
397	B	557	GLN	0	-0.004	-0.005	14.253	0.001	0.001	0.000	0.000	0.000	0.000
398	B	558	LYS	1	0.893	0.922	14.239	0.254	0.254	0.000	0.000	0.000	0.000
399	B	559	PHE	0	0.043	0.031	9.785	-0.109	-0.109	0.000	0.000	0.000	0.000
400	B	560	PHE	0	0.017	0.011	6.857	0.039	0.039	0.000	0.000	0.000	0.000
401	B	561	ALA	0	-0.026	-0.017	7.483	-0.266	-0.266	0.000	0.000	0.000	0.000
402	B	562	GLY	0	0.042	0.015	9.619	-0.124	-0.124	0.000	0.000	0.000	0.000
403	B	563	SER	0	-0.031	-0.008	10.506	0.034	0.034	0.000	0.000	0.000	0.000
404	B	564	GLN	0	-0.003	-0.007	11.422	-0.120	-0.120	0.000	0.000	0.000	0.000
405	B	565	GLU	-1	-0.907	-0.952	12.892	-0.309	-0.309	0.000	0.000	0.000	0.000
406	B	566	PRO	0	0.064	0.036	7.979	-0.014	-0.014	0.000	0.000	0.000	0.000
407	B	567	MET	0	-0.005	-0.012	9.089	0.013	0.013	0.000	0.000	0.000	0.000
408	B	568	ALA	0	0.072	0.037	10.711	0.108	0.108	0.000	0.000	0.000	0.000
409	B	569	THR	0	-0.099	-0.062	11.761	0.020	0.020	0.000	0.000	0.000	0.000
410	B	570	PHE	0	0.019	0.021	10.778	-0.129	-0.129	0.000	0.000	0.000	0.000
411	B	571	PRO	0	-0.048	-0.026	8.126	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	572	VAL	0	0.037	0.018	11.240	0.060	0.060	0.000	0.000	0.000	0.000
413	B	573	PRO	0	-0.023	-0.008	13.563	-0.021	-0.021	0.000	0.000	0.000	0.000
414	B	574	TYR	0	-0.022	-0.023	14.809	-0.002	-0.002	0.000	0.000	0.000	0.000
415	B	575	ASP	-1	-0.770	-0.868	18.500	-0.135	-0.135	0.000	0.000	0.000	0.000
416	B	576	LEU	0	-0.071	0.000	19.488	0.015	0.015	0.000	0.000	0.000	0.000
417	B	577	PRO	0	0.029	-0.002	22.786	-0.009	-0.009	0.000	0.000	0.000	0.000
418	B	578	PRO	0	-0.019	-0.016	24.624	-0.001	-0.001	0.000	0.000	0.000	0.000
419	B	579	GLU	-1	-0.792	-0.880	26.424	-0.045	-0.045	0.000	0.000	0.000	0.000
420	B	580	LEU	0	0.000	0.002	29.400	0.003	0.003	0.000	0.000	0.000	0.000
421	B	581	TYR	0	-0.045	-0.058	30.583	0.000	0.000	0.000	0.000	0.000	0.000
422	B	582	GLY	0	0.040	0.021	33.954	0.000	0.000	0.000	0.000	0.000	0.000
423	B	583	SER	0	0.013	-0.006	36.772	0.002	0.002	0.000	0.000	0.000	0.000
424	B	584	LYS	1	0.853	0.910	36.874	0.027	0.027	0.000	0.000	0.000	0.000
425	B	585	ASP	-1	-0.845	-0.897	34.815	-0.026	-0.026	0.000	0.000	0.000	0.000
426	B	586	ARG	1	0.895	0.927	36.114	0.015	0.015	0.000	0.000	0.000	0.000
427	B	587	PRO	0	0.032	0.030	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	588	TRP	0	0.004	0.029	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
429	B	589	ILE	0	0.003	0.010	33.667	0.003	0.003	0.000	0.000	0.000	0.000
430	B	590	TRP	0	0.018	0.020	33.230	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	591	ASN	0	0.020	0.006	35.662	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	592	ILE	0	0.011	0.023	39.188	0.000	0.000	0.000	0.000	0.000	0.000
433	B	593	PRO	0	0.007	-0.005	39.806	0.000	0.000	0.000	0.000	0.000	0.000
434	B	594	TYR	0	-0.055	-0.041	36.979	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	595	VAL	0	0.038	-0.005	40.553	0.000	0.000	0.000	0.000	0.000	0.000
436	B	596	LYS	1	0.944	0.978	42.873	0.010	0.010	0.000	0.000	0.000	0.000
437	B	597	ALA	0	0.015	0.011	39.492	-0.001	-0.001	0.000	0.000	0.000	0.000
438	B	598	PRO	0	0.035	0.047	39.112	0.001	0.001	0.000	0.000	0.000	0.000
439	B	599	ASP	-1	-0.759	-0.890	33.586	-0.012	-0.012	0.000	0.000	0.000	0.000
440	B	600	THR	0	-0.052	-0.016	30.124	0.001	0.001	0.000	0.000	0.000	0.000
441	B	601	HIS	0	-0.084	-0.043	29.387	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	602	GLY	0	-0.025	-0.001	34.637	0.001	0.001	0.000	0.000	0.000	0.000
443	B	603	ASN	0	-0.032	-0.005	35.774	0.002	0.002	0.000	0.000	0.000	0.000
444	B	604	MET	0	0.001	-0.002	38.115	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	605	TRP	0	-0.021	-0.011	34.228	0.001	0.001	0.000	0.000	0.000	0.000
446	B	606	VAL	0	0.036	-0.003	38.884	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	607	PRO	0	-0.031	-0.002	38.781	0.001	0.001	0.000	0.000	0.000	0.000
448	B	608	SER	0	0.009	0.022	40.468	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:161:GLY)