FMO DATABASE

FMODB ID: JQR29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8890873.867143
FMO2-HF: Nuclear repulsion	8714747.544561
FMO2-HF: Total energy	-176126.322582
FMO2-MP2: Total energy	-176645.466177

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.
-6.581	-6.122	7.231	-3.7	-3.988	0.01

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 : 0.037 / q_NPA : 0.020

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	0.080	0.047	3.852	2.559	3.825	-0.011	-0.666	-0.589	0.002
4	B	164	PHE	0	0.004	0.002	6.703	0.114	0.114	0.000	0.000	0.000	0.000
5	B	165	GLN	0	0.030	0.024	2.160	-7.226	-9.372	5.890	-1.811	-1.932	0.017
6	B	166	PHE	0	-0.004	0.004	5.977	-0.474	-0.474	0.000	0.000	0.000	0.000
7	B	167	TYR	0	-0.038	-0.044	2.623	-1.858	-0.519	1.352	-1.223	-1.467	-0.009
8	B	168	LEU	0	-0.005	-0.005	7.708	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	169	THR	0	0.048	0.029	10.507	0.021	0.021	0.000	0.000	0.000	0.000
10	B	170	ARG	1	0.835	0.937	11.031	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	171	VAL	0	-0.023	-0.002	13.964	0.011	0.011	0.000	0.000	0.000	0.000
12	B	172	SER	0	0.016	-0.008	17.287	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	173	GLY	0	0.047	0.018	20.168	0.004	0.004	0.000	0.000	0.000	0.000
14	B	174	VAL	0	-0.034	0.014	16.497	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	175	LYS	1	0.991	0.984	18.713	0.094	0.094	0.000	0.000	0.000	0.000
16	B	176	PRO	0	0.088	0.036	16.033	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	177	LYS	1	0.912	0.973	13.651	0.215	0.215	0.000	0.000	0.000	0.000
18	B	178	TYR	0	0.003	0.008	13.186	-0.043	-0.043	0.000	0.000	0.000	0.000
19	B	179	ASN	0	0.024	-0.001	11.903	0.042	0.042	0.000	0.000	0.000	0.000
20	B	180	SER	0	-0.029	-0.009	9.864	0.060	0.060	0.000	0.000	0.000	0.000
21	B	181	GLY	0	0.049	0.024	6.025	-0.136	-0.136	0.000	0.000	0.000	0.000
22	B	182	ALA	0	-0.063	-0.008	6.467	0.110	0.110	0.000	0.000	0.000	0.000
23	B	183	LEU	0	0.029	0.015	6.417	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	184	HIS	0	-0.040	-0.033	9.997	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	185	ILE	0	0.016	0.009	12.930	0.040	0.040	0.000	0.000	0.000	0.000
26	B	186	LYS	1	0.907	0.935	15.416	-0.068	-0.068	0.000	0.000	0.000	0.000
27	B	187	ASP	-1	-0.855	-0.920	10.430	0.130	0.130	0.000	0.000	0.000	0.000
28	B	188	ILE	0	-0.046	-0.024	10.608	0.024	0.024	0.000	0.000	0.000	0.000
29	B	189	LEU	0	-0.031	-0.016	12.002	0.023	0.023	0.000	0.000	0.000	0.000
30	B	190	SER	0	0.028	0.019	12.264	-0.037	-0.037	0.000	0.000	0.000	0.000
31	B	191	PRO	0	0.040	0.006	13.740	0.034	0.034	0.000	0.000	0.000	0.000
32	B	192	LEU	0	-0.033	-0.007	10.775	0.003	0.003	0.000	0.000	0.000	0.000
33	B	193	PHE	0	-0.060	-0.023	7.352	0.067	0.067	0.000	0.000	0.000	0.000
34	B	194	GLY	0	0.041	0.034	11.133	0.066	0.066	0.000	0.000	0.000	0.000
35	B	195	THR	0	-0.001	-0.036	14.503	-0.017	-0.017	0.000	0.000	0.000	0.000
36	B	196	LEU	0	-0.042	-0.013	17.276	0.005	0.005	0.000	0.000	0.000	0.000
37	B	197	VAL	0	-0.022	-0.009	19.246	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	198	SER	0	-0.010	-0.025	21.454	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	199	SER	0	0.010	0.015	19.921	0.022	0.022	0.000	0.000	0.000	0.000
40	B	200	ALA	0	-0.003	0.009	20.962	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	201	GLN	0	0.020	-0.016	18.918	0.030	0.030	0.000	0.000	0.000	0.000
42	B	202	PHE	0	-0.003	0.002	21.831	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	203	ASN	0	0.031	-0.008	21.091	0.000	0.000	0.000	0.000	0.000	0.000
44	B	204	TYR	0	0.001	0.018	24.330	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	205	CYS	0	-0.029	-0.016	25.955	-0.013	-0.013	0.000	0.000	0.000	0.000
46	B	206	PHE	0	-0.010	-0.014	25.238	0.010	0.010	0.000	0.000	0.000	0.000
47	B	207	ASP	-1	-0.830	-0.887	26.423	0.061	0.061	0.000	0.000	0.000	0.000
48	B	208	VAL	0	0.031	-0.008	26.513	0.007	0.007	0.000	0.000	0.000	0.000
49	B	209	ASP	-1	-0.744	-0.833	27.485	0.061	0.061	0.000	0.000	0.000	0.000
50	B	210	TRP	0	-0.039	-0.024	19.985	0.003	0.003	0.000	0.000	0.000	0.000
51	B	211	LEU	0	-0.005	0.001	21.543	0.004	0.004	0.000	0.000	0.000	0.000
52	B	212	VAL	0	0.027	0.019	22.869	0.010	0.010	0.000	0.000	0.000	0.000
53	B	213	LYS	1	0.803	0.881	24.148	-0.060	-0.060	0.000	0.000	0.000	0.000
54	B	214	GLN	0	-0.060	-0.025	19.174	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	215	TYR	0	0.034	0.014	19.155	0.014	0.014	0.000	0.000	0.000	0.000
56	B	216	PRO	0	0.033	0.028	17.673	-0.019	-0.019	0.000	0.000	0.000	0.000
57	B	217	PRO	0	-0.027	-0.025	20.463	0.003	0.003	0.000	0.000	0.000	0.000
58	B	218	GLU	-1	-0.838	-0.927	20.645	0.078	0.078	0.000	0.000	0.000	0.000
59	B	219	PHE	0	-0.002	-0.006	16.837	0.001	0.001	0.000	0.000	0.000	0.000
60	B	220	ARG	1	0.822	0.927	22.669	-0.074	-0.074	0.000	0.000	0.000	0.000
61	B	221	LYS	1	0.971	0.988	25.277	-0.065	-0.065	0.000	0.000	0.000	0.000
62	B	222	LYS	1	0.854	0.945	22.909	-0.122	-0.122	0.000	0.000	0.000	0.000
63	B	223	PRO	0	0.014	0.007	25.833	0.001	0.001	0.000	0.000	0.000	0.000
64	B	224	ILE	0	-0.007	0.013	23.663	0.015	0.015	0.000	0.000	0.000	0.000
65	B	225	LEU	0	-0.017	-0.001	25.033	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	226	LEU	0	0.022	0.012	25.461	0.014	0.014	0.000	0.000	0.000	0.000
67	B	227	VAL	0	-0.031	-0.018	25.873	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	228	HIS	0	0.097	0.046	26.769	0.006	0.006	0.000	0.000	0.000	0.000
69	B	229	GLY	0	0.030	-0.007	29.484	0.001	0.001	0.000	0.000	0.000	0.000
70	B	230	ASP	-1	-0.877	-0.920	32.150	0.075	0.075	0.000	0.000	0.000	0.000
71	B	231	LYS	1	0.843	0.892	34.640	-0.067	-0.067	0.000	0.000	0.000	0.000
72	B	232	ARG	1	0.850	0.892	38.457	-0.045	-0.045	0.000	0.000	0.000	0.000
73	B	233	GLU	-1	-0.727	-0.841	40.636	0.046	0.046	0.000	0.000	0.000	0.000
74	B	234	ALA	0	0.021	0.026	35.654	0.000	0.000	0.000	0.000	0.000	0.000
75	B	235	LYS	1	0.902	0.947	36.036	-0.065	-0.065	0.000	0.000	0.000	0.000
76	B	236	ALA	0	0.001	0.005	37.012	0.002	0.002	0.000	0.000	0.000	0.000
77	B	237	HIS	0	0.037	0.018	33.870	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	238	LEU	0	-0.002	0.004	30.133	0.001	0.001	0.000	0.000	0.000	0.000
79	B	239	HIS	0	-0.011	-0.027	33.827	0.002	0.002	0.000	0.000	0.000	0.000
80	B	240	ALA	0	-0.003	0.000	36.247	0.000	0.000	0.000	0.000	0.000	0.000
81	B	241	GLN	0	-0.023	-0.018	30.954	0.001	0.001	0.000	0.000	0.000	0.000
82	B	242	ALA	0	0.005	0.001	32.081	0.001	0.001	0.000	0.000	0.000	0.000
83	B	243	LYS	1	0.865	0.937	33.044	-0.053	-0.053	0.000	0.000	0.000	0.000
84	B	244	PRO	0	-0.023	-0.012	34.085	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	245	TYR	0	-0.075	-0.053	30.435	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	246	GLU	-1	-0.826	-0.916	32.126	0.060	0.060	0.000	0.000	0.000	0.000
87	B	247	ASN	0	-0.070	-0.024	27.464	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	248	ILE	0	-0.015	-0.012	27.667	0.010	0.010	0.000	0.000	0.000	0.000
89	B	249	SER	0	0.020	0.020	29.617	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	250	LEU	0	-0.038	-0.032	29.758	0.006	0.006	0.000	0.000	0.000	0.000
91	B	251	CYS	0	-0.045	-0.019	29.671	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	252	GLN	0	-0.016	0.013	31.072	0.002	0.002	0.000	0.000	0.000	0.000
93	B	253	ALA	0	0.022	0.007	30.565	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	254	LYS	1	0.849	0.944	32.715	-0.096	-0.096	0.000	0.000	0.000	0.000
95	B	255	LEU	0	-0.019	-0.008	32.597	0.005	0.005	0.000	0.000	0.000	0.000
96	B	256	ASP	-1	-0.829	-0.914	36.431	0.068	0.068	0.000	0.000	0.000	0.000
97	B	257	ILE	0	-0.030	-0.008	37.676	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	258	ALA	0	0.004	0.009	38.630	0.002	0.002	0.000	0.000	0.000	0.000
99	B	259	PHE	0	-0.015	-0.022	38.039	0.001	0.001	0.000	0.000	0.000	0.000
100	B	260	GLY	0	0.047	0.046	34.532	0.001	0.001	0.000	0.000	0.000	0.000
101	B	261	THR	0	-0.012	-0.018	30.816	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	262	HIS	0	0.042	0.023	25.540	0.008	0.008	0.000	0.000	0.000	0.000
103	B	263	HIS	0	-0.049	-0.038	24.768	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	264	THR	0	0.019	-0.003	22.165	0.003	0.003	0.000	0.000	0.000	0.000
105	B	265	LYS	1	0.792	0.921	19.500	-0.148	-0.148	0.000	0.000	0.000	0.000
106	B	266	MET	0	-0.018	0.001	17.866	0.034	0.034	0.000	0.000	0.000	0.000
107	B	267	MET	0	-0.056	-0.011	16.153	-0.028	-0.028	0.000	0.000	0.000	0.000
108	B	268	LEU	0	-0.014	0.007	17.030	0.046	0.046	0.000	0.000	0.000	0.000
109	B	269	LEU	0	0.019	-0.004	13.713	-0.040	-0.040	0.000	0.000	0.000	0.000
110	B	270	LEU	0	0.015	0.018	16.763	0.029	0.029	0.000	0.000	0.000	0.000
111	B	271	TYR	0	0.033	0.017	13.243	0.013	0.013	0.000	0.000	0.000	0.000
112	B	272	GLU	-1	-0.896	-0.963	18.700	0.109	0.109	0.000	0.000	0.000	0.000
113	B	273	GLU	-1	-0.808	-0.877	16.099	0.177	0.177	0.000	0.000	0.000	0.000
114	B	274	GLY	0	-0.035	-0.017	16.530	0.011	0.011	0.000	0.000	0.000	0.000
115	B	275	LEU	0	-0.033	-0.005	16.215	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	276	ARG	1	0.831	0.913	9.000	-0.722	-0.722	0.000	0.000	0.000	0.000
117	B	277	VAL	0	0.005	0.001	13.534	-0.090	-0.090	0.000	0.000	0.000	0.000
118	B	278	VAL	0	0.014	0.009	11.749	0.122	0.122	0.000	0.000	0.000	0.000
119	B	279	ILE	0	0.004	0.008	13.437	-0.096	-0.096	0.000	0.000	0.000	0.000
120	B	280	HIS	0	-0.015	-0.014	13.756	0.039	0.039	0.000	0.000	0.000	0.000
121	B	281	THR	0	0.024	0.013	15.518	-0.023	-0.023	0.000	0.000	0.000	0.000
122	B	282	SER	0	-0.010	0.011	16.463	-0.025	-0.025	0.000	0.000	0.000	0.000
123	B	283	ASN	0	-0.027	-0.039	19.232	0.016	0.016	0.000	0.000	0.000	0.000
124	B	284	LEU	0	-0.046	-0.015	20.038	0.006	0.006	0.000	0.000	0.000	0.000
125	B	285	ILE	0	0.051	0.018	22.778	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	286	HIS	0	0.057	0.024	22.604	0.012	0.012	0.000	0.000	0.000	0.000
127	B	287	ALA	0	0.048	0.013	22.175	0.001	0.001	0.000	0.000	0.000	0.000
128	B	288	ASP	-1	-0.787	-0.878	20.536	0.099	0.099	0.000	0.000	0.000	0.000
129	B	289	TRP	0	-0.006	-0.016	13.682	0.013	0.013	0.000	0.000	0.000	0.000
130	B	290	HIS	0	0.038	0.035	18.506	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	291	GLN	0	0.022	-0.018	19.935	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	292	LYS	1	0.823	0.921	20.108	-0.058	-0.058	0.000	0.000	0.000	0.000
133	B	293	THR	0	-0.020	-0.026	15.618	0.003	0.003	0.000	0.000	0.000	0.000
134	B	294	GLN	0	0.013	0.000	15.337	0.007	0.007	0.000	0.000	0.000	0.000
135	B	295	GLY	0	0.006	-0.016	12.932	-0.014	-0.014	0.000	0.000	0.000	0.000
136	B	296	ILE	0	-0.036	-0.028	9.905	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	297	TRP	0	0.024	0.015	9.415	-0.024	-0.024	0.000	0.000	0.000	0.000
138	B	298	LEU	0	-0.019	-0.011	5.942	-0.240	-0.240	0.000	0.000	0.000	0.000
139	B	299	SER	0	0.035	0.020	8.766	0.245	0.245	0.000	0.000	0.000	0.000
140	B	300	PRO	0	0.046	0.023	8.509	0.174	0.174	0.000	0.000	0.000	0.000
141	B	301	LEU	0	-0.045	-0.015	9.519	-0.135	-0.135	0.000	0.000	0.000	0.000
142	B	302	TYR	0	0.018	-0.006	11.829	-0.022	-0.022	0.000	0.000	0.000	0.000
143	B	303	PRO	0	0.066	0.039	15.019	-0.044	-0.044	0.000	0.000	0.000	0.000
144	B	304	ARG	1	0.946	0.959	17.354	-0.181	-0.181	0.000	0.000	0.000	0.000
145	B	305	ILE	0	-0.055	-0.021	20.956	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	306	ALA	0	0.044	0.013	23.381	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	307	ASP	-1	-0.808	-0.905	25.832	0.108	0.108	0.000	0.000	0.000	0.000
148	B	308	GLY	0	-0.003	0.001	28.915	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	309	THR	0	-0.070	-0.019	28.080	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	310	HIS	0	-0.007	-0.001	28.686	0.014	0.014	0.000	0.000	0.000	0.000
151	B	311	LYS	1	0.924	0.934	21.101	-0.189	-0.189	0.000	0.000	0.000	0.000
152	B	312	SER	0	0.019	0.013	25.724	0.002	0.002	0.000	0.000	0.000	0.000
153	B	313	GLY	0	-0.017	0.000	22.057	0.003	0.003	0.000	0.000	0.000	0.000
154	B	314	GLU	-1	-0.777	-0.884	21.187	0.266	0.266	0.000	0.000	0.000	0.000
155	B	315	SER	0	0.003	0.005	17.150	-0.022	-0.022	0.000	0.000	0.000	0.000
156	B	316	PRO	0	0.012	-0.010	18.639	-0.021	-0.021	0.000	0.000	0.000	0.000
157	B	317	THR	0	-0.053	-0.046	17.241	-0.014	-0.014	0.000	0.000	0.000	0.000
158	B	318	HIS	0	-0.039	-0.018	20.402	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	319	PHE	0	0.039	0.025	16.459	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	320	LYS	1	0.800	0.904	20.296	-0.216	-0.216	0.000	0.000	0.000	0.000
161	B	321	ALA	0	0.014	0.004	21.770	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	322	ASP	-1	-0.806	-0.870	22.719	0.173	0.173	0.000	0.000	0.000	0.000
163	B	323	LEU	0	-0.015	-0.012	19.152	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	324	ILE	0	0.011	0.001	22.983	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	325	SER	0	-0.018	-0.004	25.915	-0.017	-0.017	0.000	0.000	0.000	0.000
166	B	326	TYR	0	-0.025	-0.026	24.326	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	327	LEU	0	-0.003	-0.008	23.507	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	328	MET	0	0.007	0.008	27.376	-0.013	-0.013	0.000	0.000	0.000	0.000
169	B	329	ALA	0	-0.007	0.012	30.384	-0.010	-0.010	0.000	0.000	0.000	0.000
170	B	330	TYR	0	-0.024	-0.034	26.627	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	331	ASN	0	-0.074	-0.031	32.057	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	332	ALA	0	0.041	0.029	31.577	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	333	PRO	0	0.059	0.017	32.358	0.007	0.007	0.000	0.000	0.000	0.000
174	B	334	SER	0	0.033	0.011	30.457	0.004	0.004	0.000	0.000	0.000	0.000
175	B	335	LEU	0	-0.014	-0.017	26.459	0.009	0.009	0.000	0.000	0.000	0.000
176	B	336	LYS	1	0.825	0.906	28.191	-0.101	-0.101	0.000	0.000	0.000	0.000
177	B	337	GLU	-1	-0.866	-0.939	29.442	0.111	0.111	0.000	0.000	0.000	0.000
178	B	338	TRP	0	-0.007	-0.017	20.648	0.014	0.014	0.000	0.000	0.000	0.000
179	B	339	ILE	0	-0.017	0.000	24.619	0.017	0.017	0.000	0.000	0.000	0.000
180	B	340	ASP	-1	-0.769	-0.867	26.094	0.129	0.129	0.000	0.000	0.000	0.000
181	B	341	VAL	0	-0.012	-0.001	22.063	0.004	0.004	0.000	0.000	0.000	0.000
182	B	342	ILE	0	0.002	0.004	20.724	0.014	0.014	0.000	0.000	0.000	0.000
183	B	343	HIS	0	0.003	-0.016	22.529	0.017	0.017	0.000	0.000	0.000	0.000
184	B	344	LYS	1	0.800	0.921	24.500	-0.135	-0.135	0.000	0.000	0.000	0.000
185	B	345	HIS	0	-0.008	-0.015	18.909	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	346	ASP	-1	-0.807	-0.864	18.612	0.239	0.239	0.000	0.000	0.000	0.000
187	B	347	LEU	0	0.014	-0.007	16.661	0.042	0.042	0.000	0.000	0.000	0.000
188	B	348	SER	0	-0.049	-0.039	16.851	0.043	0.043	0.000	0.000	0.000	0.000
189	B	349	GLU	-1	-0.928	-0.964	10.938	0.696	0.696	0.000	0.000	0.000	0.000
190	B	350	THR	0	-0.069	-0.029	12.951	0.115	0.115	0.000	0.000	0.000	0.000
191	B	351	ASN	0	0.043	0.035	9.722	-0.068	-0.068	0.000	0.000	0.000	0.000
192	B	352	VAL	0	-0.023	-0.005	12.790	-0.056	-0.056	0.000	0.000	0.000	0.000
193	B	353	TYR	0	0.045	0.010	15.532	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	354	LEU	0	-0.002	0.016	18.941	0.006	0.006	0.000	0.000	0.000	0.000
195	B	355	ILE	0	0.008	-0.008	20.406	-0.034	-0.034	0.000	0.000	0.000	0.000
196	B	356	GLY	0	0.039	0.016	22.082	0.016	0.016	0.000	0.000	0.000	0.000
197	B	357	SER	0	-0.064	-0.045	24.749	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	358	THR	0	0.049	0.024	27.978	0.005	0.005	0.000	0.000	0.000	0.000
199	B	359	PRO	0	-0.022	-0.007	30.726	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	360	GLY	0	0.029	0.008	34.218	0.000	0.000	0.000	0.000	0.000	0.000
201	B	361	ARG	1	0.787	0.846	36.858	-0.056	-0.056	0.000	0.000	0.000	0.000
202	B	362	PHE	0	0.055	0.052	34.057	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	363	GLN	0	0.033	0.002	37.925	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	364	GLY	0	0.043	0.023	39.584	0.002	0.002	0.000	0.000	0.000	0.000
205	B	365	SER	0	0.031	-0.003	36.520	0.001	0.001	0.000	0.000	0.000	0.000
206	B	366	GLN	0	0.038	0.015	35.075	0.007	0.007	0.000	0.000	0.000	0.000
207	B	367	LYS	1	0.834	0.932	34.217	-0.063	-0.063	0.000	0.000	0.000	0.000
208	B	368	ASP	-1	-0.828	-0.910	31.965	0.082	0.082	0.000	0.000	0.000	0.000
209	B	369	ASN	0	-0.004	0.007	29.913	0.007	0.007	0.000	0.000	0.000	0.000
210	B	370	TRP	0	0.002	0.002	26.805	0.013	0.013	0.000	0.000	0.000	0.000
211	B	371	GLY	0	0.061	0.034	28.311	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	372	HIS	1	0.791	0.862	27.932	-0.065	-0.065	0.000	0.000	0.000	0.000
213	B	373	PHE	0	-0.003	-0.009	29.456	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	374	ARG	1	0.758	0.874	23.272	-0.174	-0.174	0.000	0.000	0.000	0.000
215	B	375	LEU	0	0.031	0.013	23.372	0.005	0.005	0.000	0.000	0.000	0.000
216	B	376	LYS	1	0.835	0.916	26.283	-0.057	-0.057	0.000	0.000	0.000	0.000
217	B	377	LYS	1	0.829	0.914	28.981	-0.095	-0.095	0.000	0.000	0.000	0.000
218	B	378	LEU	0	0.015	0.006	22.479	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	379	LEU	0	-0.003	0.000	23.386	0.000	0.000	0.000	0.000	0.000	0.000
220	B	380	LYS	1	0.920	0.972	26.348	-0.072	-0.072	0.000	0.000	0.000	0.000
221	B	381	ASP	-1	-0.895	-0.958	28.555	0.077	0.077	0.000	0.000	0.000	0.000
222	B	382	HIS	0	0.052	0.030	23.250	0.003	0.003	0.000	0.000	0.000	0.000
223	B	383	ALA	0	-0.002	0.017	23.731	0.006	0.006	0.000	0.000	0.000	0.000
224	B	384	SER	0	0.029	0.007	25.515	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	385	SER	0	-0.024	-0.005	27.841	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	386	MET	0	0.009	0.009	26.249	0.000	0.000	0.000	0.000	0.000	0.000
227	B	387	PRO	0	0.019	0.000	30.727	0.001	0.001	0.000	0.000	0.000	0.000
228	B	388	ASN	0	0.026	0.002	32.350	0.000	0.000	0.000	0.000	0.000	0.000
229	B	389	ALA	0	0.049	0.051	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	390	GLU	-1	-0.918	-0.974	31.290	0.021	0.021	0.000	0.000	0.000	0.000
231	B	391	SER	0	-0.060	-0.040	32.486	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	392	TRP	0	0.028	0.005	23.785	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	393	PRO	0	0.027	0.025	26.433	0.007	0.007	0.000	0.000	0.000	0.000
234	B	394	VAL	0	-0.007	-0.001	26.390	0.005	0.005	0.000	0.000	0.000	0.000
235	B	395	VAL	0	-0.012	-0.015	22.953	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	396	GLY	0	0.010	0.003	23.762	0.012	0.012	0.000	0.000	0.000	0.000
237	B	397	GLN	0	-0.051	-0.015	20.047	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	398	PHE	0	-0.012	-0.007	22.706	0.014	0.014	0.000	0.000	0.000	0.000
239	B	399	SER	0	0.054	0.016	23.732	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	400	SER	0	-0.055	-0.040	25.723	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	401	VAL	0	0.024	0.009	28.932	0.003	0.003	0.000	0.000	0.000	0.000
242	B	402	GLY	0	0.014	0.011	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	403	SER	0	0.020	0.000	34.621	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	404	LEU	0	-0.031	-0.019	33.559	0.002	0.002	0.000	0.000	0.000	0.000
245	B	405	GLY	0	-0.002	-0.022	37.709	0.001	0.001	0.000	0.000	0.000	0.000
246	B	406	ALA	0	0.057	0.032	41.419	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	407	ASP	-1	-0.719	-0.810	42.258	0.024	0.024	0.000	0.000	0.000	0.000
248	B	408	GLU	-1	-0.747	-0.852	38.059	0.024	0.024	0.000	0.000	0.000	0.000
249	B	409	SER	0	-0.072	-0.056	38.843	0.003	0.003	0.000	0.000	0.000	0.000
250	B	410	LYS	1	0.797	0.865	41.287	-0.025	-0.025	0.000	0.000	0.000	0.000
251	B	411	TRP	0	-0.057	-0.055	31.020	0.001	0.001	0.000	0.000	0.000	0.000
252	B	412	LEU	0	0.034	0.035	32.127	0.002	0.002	0.000	0.000	0.000	0.000
253	B	413	CYS	0	-0.019	-0.033	34.477	0.003	0.003	0.000	0.000	0.000	0.000
254	B	414	SER	0	0.036	0.034	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	415	GLU	-1	-0.779	-0.890	35.690	0.058	0.058	0.000	0.000	0.000	0.000
256	B	416	PHE	0	-0.016	0.010	28.012	0.004	0.004	0.000	0.000	0.000	0.000
257	B	417	LYS	1	0.923	0.961	31.261	-0.021	-0.021	0.000	0.000	0.000	0.000
258	B	418	GLU	-1	-0.750	-0.865	31.884	0.043	0.043	0.000	0.000	0.000	0.000
259	B	419	SER	0	-0.071	-0.030	29.905	0.002	0.002	0.000	0.000	0.000	0.000
260	B	420	MET	0	-0.002	0.011	25.402	0.005	0.005	0.000	0.000	0.000	0.000
261	B	421	LEU	0	-0.005	0.002	27.651	0.000	0.000	0.000	0.000	0.000	0.000
262	B	422	THR	0	-0.075	-0.041	30.105	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	423	LEU	0	-0.005	-0.011	25.676	0.005	0.005	0.000	0.000	0.000	0.000
264	B	424	GLY	0	0.028	0.041	28.984	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	425	LYS	1	0.747	0.865	29.993	-0.073	-0.073	0.000	0.000	0.000	0.000
266	B	426	GLU	-1	-0.803	-0.909	32.447	0.040	0.040	0.000	0.000	0.000	0.000
267	B	427	SER	0	0.026	0.008	36.090	0.001	0.001	0.000	0.000	0.000	0.000
268	B	428	LYS	1	0.893	0.928	38.137	-0.035	-0.035	0.000	0.000	0.000	0.000
269	B	429	THR	0	0.048	0.043	39.704	0.001	0.001	0.000	0.000	0.000	0.000
270	B	430	PRO	0	0.037	0.021	40.340	0.002	0.002	0.000	0.000	0.000	0.000
271	B	431	GLY	0	0.017	-0.004	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	432	LYS	1	0.862	0.932	35.256	-0.039	-0.039	0.000	0.000	0.000	0.000
273	B	433	SER	0	-0.023	-0.024	36.144	0.000	0.000	0.000	0.000	0.000	0.000
274	B	434	SER	0	0.021	0.009	36.766	0.000	0.000	0.000	0.000	0.000	0.000
275	B	435	VAL	0	-0.025	0.014	30.883	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	436	PRO	0	0.015	0.009	30.963	0.002	0.002	0.000	0.000	0.000	0.000
277	B	437	LEU	0	-0.014	-0.013	29.075	0.004	0.004	0.000	0.000	0.000	0.000
278	B	438	TYR	0	-0.007	0.006	26.931	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	439	LEU	0	-0.022	-0.015	27.277	0.007	0.007	0.000	0.000	0.000	0.000
280	B	440	ILE	0	-0.003	0.002	22.601	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	441	TYR	0	-0.033	-0.037	25.592	0.010	0.010	0.000	0.000	0.000	0.000
282	B	442	PRO	0	0.019	0.022	25.657	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	443	SER	0	0.019	0.018	28.190	0.002	0.002	0.000	0.000	0.000	0.000
284	B	444	VAL	0	0.003	-0.020	31.156	0.001	0.001	0.000	0.000	0.000	0.000
285	B	445	GLU	-1	-0.785	-0.860	32.679	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	446	ASN	0	0.008	0.022	27.071	0.001	0.001	0.000	0.000	0.000	0.000
287	B	447	VAL	0	0.066	0.029	28.494	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	448	ARG	1	0.792	0.903	29.903	0.005	0.005	0.000	0.000	0.000	0.000
289	B	449	THR	0	-0.036	-0.047	29.957	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	450	SER	0	-0.013	-0.005	26.067	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	451	LEU	0	-0.022	-0.023	21.360	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	452	GLU	-1	-0.819	-0.884	24.985	0.038	0.038	0.000	0.000	0.000	0.000
293	B	453	GLY	0	0.033	0.037	27.808	0.001	0.001	0.000	0.000	0.000	0.000
294	B	454	TYR	0	-0.036	-0.062	30.204	0.003	0.003	0.000	0.000	0.000	0.000
295	B	455	PRO	0	-0.012	-0.007	30.213	0.004	0.004	0.000	0.000	0.000	0.000
296	B	456	ALA	0	0.022	0.026	26.564	0.005	0.005	0.000	0.000	0.000	0.000
297	B	457	GLY	0	0.012	-0.018	27.746	0.006	0.006	0.000	0.000	0.000	0.000
298	B	458	GLY	0	-0.020	-0.012	30.404	0.002	0.002	0.000	0.000	0.000	0.000
299	B	459	SER	0	-0.055	-0.029	25.281	0.003	0.003	0.000	0.000	0.000	0.000
300	B	460	LEU	0	-0.033	-0.003	25.756	0.006	0.006	0.000	0.000	0.000	0.000
301	B	461	PRO	0	0.027	0.017	28.635	-0.005	-0.005	0.000	0.000	0.000	0.000
302	B	462	TYR	0	0.003	0.002	31.799	0.004	0.004	0.000	0.000	0.000	0.000
303	B	463	SER	0	0.031	0.022	34.016	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	464	ILE	0	0.064	0.019	37.764	0.000	0.000	0.000	0.000	0.000	0.000
305	B	465	GLN	0	0.115	0.069	40.624	0.001	0.001	0.000	0.000	0.000	0.000
306	B	466	THR	0	-0.137	-0.073	36.295	0.001	0.001	0.000	0.000	0.000	0.000
307	B	467	ALA	0	0.043	0.011	37.649	0.000	0.000	0.000	0.000	0.000	0.000
308	B	468	GLU	-1	-0.921	-0.970	39.152	0.021	0.021	0.000	0.000	0.000	0.000
309	B	469	LYS	1	0.830	0.910	41.016	-0.033	-0.033	0.000	0.000	0.000	0.000
310	B	470	GLN	0	-0.009	-0.013	36.373	0.001	0.001	0.000	0.000	0.000	0.000
311	B	471	ASN	0	0.040	0.011	39.553	0.000	0.000	0.000	0.000	0.000	0.000
312	B	472	TRP	0	0.020	0.038	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	473	LEU	0	-0.011	0.010	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	474	HIS	0	0.014	0.006	35.213	0.003	0.003	0.000	0.000	0.000	0.000
315	B	475	SER	0	-0.008	-0.008	35.863	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	476	TYR	0	-0.053	-0.044	32.636	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	477	PHE	0	-0.045	-0.020	31.182	0.002	0.002	0.000	0.000	0.000	0.000
318	B	478	HIS	0	-0.022	-0.019	28.097	-0.007	-0.007	0.000	0.000	0.000	0.000
319	B	479	LYS	1	0.810	0.902	28.183	0.019	0.019	0.000	0.000	0.000	0.000
320	B	480	TRP	0	-0.079	-0.034	18.245	0.003	0.003	0.000	0.000	0.000	0.000
321	B	481	SER	0	0.004	-0.026	23.025	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	482	ALA	0	0.018	0.000	17.875	0.004	0.004	0.000	0.000	0.000	0.000
323	B	483	GLU	-1	-0.816	-0.863	18.419	-0.081	-0.081	0.000	0.000	0.000	0.000
324	B	484	THR	0	-0.049	-0.024	15.566	-0.038	-0.038	0.000	0.000	0.000	0.000
325	B	485	SER	0	-0.049	-0.047	13.711	-0.037	-0.037	0.000	0.000	0.000	0.000
326	B	486	GLY	0	-0.017	-0.002	15.015	0.009	0.009	0.000	0.000	0.000	0.000
327	B	487	ARG	1	0.808	0.861	13.538	0.049	0.049	0.000	0.000	0.000	0.000
328	B	488	SER	0	0.013	-0.016	18.970	0.016	0.016	0.000	0.000	0.000	0.000
329	B	489	ASN	0	0.039	0.022	22.453	0.007	0.007	0.000	0.000	0.000	0.000
330	B	490	ALA	0	-0.004	0.008	19.422	0.006	0.006	0.000	0.000	0.000	0.000
331	B	491	MET	0	0.017	0.026	20.611	0.006	0.006	0.000	0.000	0.000	0.000
332	B	492	PRO	0	-0.031	0.007	20.302	0.009	0.009	0.000	0.000	0.000	0.000
333	B	493	HIS	0	-0.007	-0.022	20.185	-0.008	-0.008	0.000	0.000	0.000	0.000
334	B	494	ILE	0	-0.008	0.011	14.918	0.016	0.016	0.000	0.000	0.000	0.000
335	B	495	LYS	1	0.809	0.923	18.657	-0.134	-0.134	0.000	0.000	0.000	0.000
336	B	496	THR	0	-0.017	-0.004	16.351	0.021	0.021	0.000	0.000	0.000	0.000
337	B	497	TYR	0	-0.009	-0.024	19.437	-0.023	-0.023	0.000	0.000	0.000	0.000
338	B	498	MET	0	0.011	0.011	19.192	0.016	0.016	0.000	0.000	0.000	0.000
339	B	499	ARG	1	0.833	0.930	21.245	-0.042	-0.042	0.000	0.000	0.000	0.000
340	B	500	PRO	0	0.024	0.008	22.173	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	501	SER	0	0.011	-0.017	23.248	0.005	0.005	0.000	0.000	0.000	0.000
342	B	502	PRO	0	-0.010	-0.024	25.752	-0.003	-0.003	0.000	0.000	0.000	0.000
343	B	503	ASP	-1	-0.803	-0.840	26.003	-0.046	-0.046	0.000	0.000	0.000	0.000
344	B	504	PHE	0	-0.021	-0.025	23.066	-0.006	-0.006	0.000	0.000	0.000	0.000
345	B	505	SER	0	-0.054	-0.040	21.716	-0.009	-0.009	0.000	0.000	0.000	0.000
346	B	506	LYS	1	0.919	0.966	19.655	0.015	0.015	0.000	0.000	0.000	0.000
347	B	507	ILE	0	-0.020	-0.006	16.212	0.008	0.008	0.000	0.000	0.000	0.000
348	B	508	ALA	0	0.021	0.012	20.138	0.001	0.001	0.000	0.000	0.000	0.000
349	B	509	TRP	0	0.003	-0.007	18.955	0.016	0.016	0.000	0.000	0.000	0.000
350	B	510	PHE	0	0.014	-0.002	14.420	-0.029	-0.029	0.000	0.000	0.000	0.000
351	B	511	LEU	0	-0.030	0.008	17.279	0.031	0.031	0.000	0.000	0.000	0.000
352	B	512	VAL	0	-0.006	0.007	13.314	-0.031	-0.031	0.000	0.000	0.000	0.000
353	B	513	THR	0	-0.029	-0.044	16.670	0.019	0.019	0.000	0.000	0.000	0.000
354	B	514	SER	0	0.035	-0.014	19.268	-0.005	-0.005	0.000	0.000	0.000	0.000
355	B	515	ALA	0	-0.012	-0.003	21.656	-0.018	-0.018	0.000	0.000	0.000	0.000
356	B	516	ASN	0	0.097	0.054	24.220	-0.005	-0.005	0.000	0.000	0.000	0.000
357	B	517	LEU	0	0.035	0.035	26.489	0.002	0.002	0.000	0.000	0.000	0.000
358	B	518	SER	0	0.013	-0.013	29.180	-0.007	-0.007	0.000	0.000	0.000	0.000
359	B	519	LYS	1	0.909	0.970	31.520	-0.040	-0.040	0.000	0.000	0.000	0.000
360	B	520	ALA	0	-0.025	0.001	32.903	0.001	0.001	0.000	0.000	0.000	0.000
361	B	521	ALA	0	0.059	0.037	27.744	0.003	0.003	0.000	0.000	0.000	0.000
362	B	522	TRP	0	-0.002	-0.001	24.154	0.007	0.007	0.000	0.000	0.000	0.000
363	B	523	GLY	0	0.034	0.027	29.827	0.001	0.001	0.000	0.000	0.000	0.000
364	B	524	ALA	0	-0.048	-0.039	33.373	-0.003	-0.003	0.000	0.000	0.000	0.000
365	B	525	LEU	0	-0.006	0.005	36.705	0.002	0.002	0.000	0.000	0.000	0.000
366	B	526	GLU	-1	-0.736	-0.832	39.561	0.050	0.050	0.000	0.000	0.000	0.000
367	B	527	LYS	1	0.885	0.932	42.806	-0.048	-0.048	0.000	0.000	0.000	0.000
368	B	528	ASN	0	0.034	0.022	46.005	0.000	0.000	0.000	0.000	0.000	0.000
369	B	529	GLY	0	0.043	0.031	41.969	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	530	THR	0	-0.065	-0.039	41.536	0.003	0.003	0.000	0.000	0.000	0.000
371	B	531	GLN	0	-0.013	-0.023	40.698	0.002	0.002	0.000	0.000	0.000	0.000
372	B	532	LEU	0	-0.026	0.006	32.937	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	533	MET	0	-0.102	-0.035	37.374	0.003	0.003	0.000	0.000	0.000	0.000
374	B	534	ILE	0	0.037	0.014	31.051	0.000	0.000	0.000	0.000	0.000	0.000
375	B	535	ARG	1	0.883	0.929	33.610	-0.059	-0.059	0.000	0.000	0.000	0.000
376	B	536	SER	0	-0.003	0.003	29.499	-0.003	-0.003	0.000	0.000	0.000	0.000
377	B	537	TYR	0	-0.029	-0.025	27.334	0.001	0.001	0.000	0.000	0.000	0.000
378	B	538	GLU	-1	-0.819	-0.878	24.655	0.122	0.122	0.000	0.000	0.000	0.000
379	B	539	LEU	0	0.038	0.010	20.016	0.002	0.002	0.000	0.000	0.000	0.000
380	B	540	GLY	0	0.044	0.026	18.192	-0.008	-0.008	0.000	0.000	0.000	0.000
381	B	541	VAL	0	-0.011	0.017	13.510	-0.007	-0.007	0.000	0.000	0.000	0.000
382	B	542	LEU	0	-0.007	-0.012	16.440	-0.017	-0.017	0.000	0.000	0.000	0.000
383	B	543	PHE	0	0.021	0.007	10.846	0.001	0.001	0.000	0.000	0.000	0.000
384	B	544	LEU	0	0.024	-0.006	15.927	-0.048	-0.048	0.000	0.000	0.000	0.000
385	B	545	PRO	0	0.012	0.011	17.411	0.027	0.027	0.000	0.000	0.000	0.000
386	B	546	SER	0	0.038	0.013	18.174	0.008	0.008	0.000	0.000	0.000	0.000
387	B	547	ALA	0	-0.028	-0.009	16.627	-0.005	-0.005	0.000	0.000	0.000	0.000
388	B	548	PHE	0	-0.045	-0.042	10.309	0.053	0.053	0.000	0.000	0.000	0.000
389	B	549	GLY	0	-0.009	0.020	15.307	-0.031	-0.031	0.000	0.000	0.000	0.000
390	B	550	LEU	0	-0.049	-0.027	15.034	-0.033	-0.033	0.000	0.000	0.000	0.000
391	B	551	ASP	-1	-0.872	-0.935	19.285	0.019	0.019	0.000	0.000	0.000	0.000
392	B	552	SER	0	-0.107	-0.072	20.328	0.002	0.002	0.000	0.000	0.000	0.000
393	B	553	PHE	0	0.003	0.022	14.465	-0.012	-0.012	0.000	0.000	0.000	0.000
394	B	554	LYS	1	0.971	0.972	16.299	0.152	0.152	0.000	0.000	0.000	0.000
395	B	555	VAL	0	0.021	0.003	15.491	-0.018	-0.018	0.000	0.000	0.000	0.000
396	B	556	LYS	1	0.843	0.942	8.321	0.908	0.908	0.000	0.000	0.000	0.000
397	B	557	GLN	0	0.001	0.004	14.215	-0.012	-0.012	0.000	0.000	0.000	0.000
398	B	558	LYS	1	0.860	0.910	14.743	0.200	0.200	0.000	0.000	0.000	0.000
399	B	559	PHE	0	0.025	0.032	9.619	-0.101	-0.101	0.000	0.000	0.000	0.000
400	B	560	PHE	0	0.007	0.011	6.475	0.025	0.025	0.000	0.000	0.000	0.000
401	B	561	ALA	0	-0.008	-0.017	8.081	-0.249	-0.249	0.000	0.000	0.000	0.000
402	B	562	GLY	0	0.036	0.017	10.179	-0.097	-0.097	0.000	0.000	0.000	0.000
403	B	563	SER	0	-0.042	-0.025	11.061	0.032	0.032	0.000	0.000	0.000	0.000
404	B	564	GLN	0	0.008	-0.005	11.745	-0.104	-0.104	0.000	0.000	0.000	0.000
405	B	565	GLU	-1	-0.825	-0.899	13.350	-0.266	-0.266	0.000	0.000	0.000	0.000
406	B	566	PRO	0	0.012	0.020	7.980	0.023	0.023	0.000	0.000	0.000	0.000
407	B	567	MET	0	-0.005	-0.011	8.790	-0.066	-0.066	0.000	0.000	0.000	0.000
408	B	568	ALA	0	0.051	0.033	11.036	0.111	0.111	0.000	0.000	0.000	0.000
409	B	569	THR	0	-0.090	-0.062	11.973	0.007	0.007	0.000	0.000	0.000	0.000
410	B	570	PHE	0	0.031	0.030	10.988	-0.103	-0.103	0.000	0.000	0.000	0.000
411	B	571	PRO	0	-0.033	-0.017	7.957	-0.033	-0.033	0.000	0.000	0.000	0.000
412	B	572	VAL	0	0.042	0.017	10.957	0.083	0.083	0.000	0.000	0.000	0.000
413	B	573	PRO	0	-0.030	-0.012	13.192	-0.036	-0.036	0.000	0.000	0.000	0.000
414	B	574	TYR	0	-0.024	-0.016	14.457	-0.011	-0.011	0.000	0.000	0.000	0.000
415	B	575	ASP	-1	-0.777	-0.870	18.191	-0.087	-0.087	0.000	0.000	0.000	0.000
416	B	576	LEU	0	-0.048	-0.019	19.706	0.016	0.016	0.000	0.000	0.000	0.000
417	B	577	PRO	0	0.021	0.014	22.729	-0.010	-0.010	0.000	0.000	0.000	0.000
418	B	578	PRO	0	-0.017	-0.014	24.251	-0.003	-0.003	0.000	0.000	0.000	0.000
419	B	579	GLU	-1	-0.797	-0.883	26.166	-0.019	-0.019	0.000	0.000	0.000	0.000
420	B	580	LEU	0	0.007	0.005	29.235	0.005	0.005	0.000	0.000	0.000	0.000
421	B	581	TYR	0	-0.045	-0.058	30.364	-0.001	-0.001	0.000	0.000	0.000	0.000
422	B	582	GLY	0	0.057	0.034	33.991	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	583	SER	0	0.010	-0.006	36.821	0.002	0.002	0.000	0.000	0.000	0.000
424	B	584	LYS	1	0.847	0.910	36.425	0.008	0.008	0.000	0.000	0.000	0.000
425	B	585	ASP	-1	-0.826	-0.888	34.685	-0.004	-0.004	0.000	0.000	0.000	0.000
426	B	586	ARG	1	0.859	0.911	36.499	-0.004	-0.004	0.000	0.000	0.000	0.000
427	B	587	PRO	0	0.039	0.026	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	588	TRP	0	0.006	0.017	31.152	-0.003	-0.003	0.000	0.000	0.000	0.000
429	B	589	ILE	0	0.006	0.009	33.221	0.004	0.004	0.000	0.000	0.000	0.000
430	B	590	TRP	0	0.009	0.021	32.677	-0.002	-0.002	0.000	0.000	0.000	0.000
431	B	591	ASN	0	0.014	0.003	35.358	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	592	ILE	0	0.013	0.017	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	593	PRO	0	0.005	-0.001	39.589	0.000	0.000	0.000	0.000	0.000	0.000
434	B	594	TYR	0	-0.069	-0.054	36.570	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	595	VAL	0	0.059	0.011	40.091	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	596	LYS	1	0.942	0.969	42.518	-0.003	-0.003	0.000	0.000	0.000	0.000
437	B	597	ALA	0	0.024	0.012	39.549	-0.002	-0.002	0.000	0.000	0.000	0.000
438	B	598	PRO	0	0.038	0.048	38.435	0.002	0.002	0.000	0.000	0.000	0.000
439	B	599	ASP	-1	-0.767	-0.873	33.132	0.004	0.004	0.000	0.000	0.000	0.000
440	B	600	THR	0	-0.051	-0.045	29.553	-0.001	-0.001	0.000	0.000	0.000	0.000
441	B	601	HIS	0	-0.080	-0.039	28.839	-0.003	-0.003	0.000	0.000	0.000	0.000
442	B	602	GLY	0	-0.016	0.005	34.116	0.000	0.000	0.000	0.000	0.000	0.000
443	B	603	ASN	0	-0.053	-0.020	35.223	0.001	0.001	0.000	0.000	0.000	0.000
444	B	604	MET	0	0.007	-0.015	37.876	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	605	TRP	0	-0.047	-0.018	33.671	0.001	0.001	0.000	0.000	0.000	0.000
446	B	606	VAL	0	0.049	0.001	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	607	PRO	0	-0.028	0.005	38.804	0.001	0.001	0.000	0.000	0.000	0.000
448	B	608	SER	0	0.001	0.015	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000

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