FMO DATABASE

FMODB ID: 896NY

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	448
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8881808.905253
FMO2-HF: Nuclear repulsion	8705685.706526
FMO2-HF: Total energy	-176123.198727
FMO2-MP2: Total energy	-176642.52744

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.
-1.189	1.821	0.175	-1.496	-1.69	-0.002

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 : 0.010 / q_NPA : 0.001

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	0.091	0.037	3.835	1.493	2.802	-0.016	-0.707	-0.586	0.002
4	B	164	PHE	0	-0.023	-0.012	7.022	0.170	0.170	0.000	0.000	0.000	0.000
5	B	165	GLN	0	0.073	0.055	3.085	-2.427	-1.787	0.051	-0.256	-0.435	0.001
6	B	166	PHE	0	-0.020	-0.006	5.908	-0.061	-0.061	0.000	0.000	0.000	0.000
7	B	167	TYR	0	-0.074	-0.057	3.084	-1.233	-0.172	0.140	-0.533	-0.669	-0.005
8	B	168	LEU	0	0.003	0.001	7.994	0.002	0.002	0.000	0.000	0.000	0.000
9	B	169	THR	0	0.046	0.026	10.530	0.032	0.032	0.000	0.000	0.000	0.000
10	B	170	ARG	1	0.898	0.950	12.246	-0.053	-0.053	0.000	0.000	0.000	0.000
11	B	171	VAL	0	0.002	0.013	14.118	0.007	0.007	0.000	0.000	0.000	0.000
12	B	172	SER	0	-0.004	0.005	17.391	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	173	GLY	0	0.051	0.015	20.322	0.002	0.002	0.000	0.000	0.000	0.000
14	B	174	VAL	0	0.002	0.026	16.968	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	175	LYS	1	0.956	0.967	18.403	0.118	0.118	0.000	0.000	0.000	0.000
16	B	176	PRO	0	0.103	0.033	15.644	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	177	LYS	1	0.960	0.990	13.113	0.236	0.236	0.000	0.000	0.000	0.000
18	B	178	TYR	0	-0.002	-0.002	12.150	-0.038	-0.038	0.000	0.000	0.000	0.000
19	B	179	ASN	0	0.022	-0.008	12.082	0.024	0.024	0.000	0.000	0.000	0.000
20	B	180	SER	0	-0.046	-0.006	9.157	0.040	0.040	0.000	0.000	0.000	0.000
21	B	181	GLY	0	0.064	0.030	5.637	-0.118	-0.118	0.000	0.000	0.000	0.000
22	B	182	ALA	0	-0.065	-0.021	6.590	0.071	0.071	0.000	0.000	0.000	0.000
23	B	183	LEU	0	0.010	0.003	6.843	0.022	0.022	0.000	0.000	0.000	0.000
24	B	184	HIS	0	-0.029	-0.019	10.131	-0.041	-0.041	0.000	0.000	0.000	0.000
25	B	185	ILE	0	0.021	0.010	13.216	0.038	0.038	0.000	0.000	0.000	0.000
26	B	186	LYS	1	0.929	0.960	15.463	-0.067	-0.067	0.000	0.000	0.000	0.000
27	B	187	ASP	-1	-0.864	-0.920	10.672	0.174	0.174	0.000	0.000	0.000	0.000
28	B	188	ILE	0	-0.054	-0.026	10.992	0.045	0.045	0.000	0.000	0.000	0.000
29	B	189	LEU	0	-0.051	-0.025	12.489	0.026	0.026	0.000	0.000	0.000	0.000
30	B	190	SER	0	0.013	0.014	12.596	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	191	PRO	0	0.053	0.010	14.326	0.040	0.040	0.000	0.000	0.000	0.000
32	B	192	LEU	0	-0.028	0.000	11.017	0.008	0.008	0.000	0.000	0.000	0.000
33	B	193	PHE	0	-0.080	-0.039	7.880	0.106	0.106	0.000	0.000	0.000	0.000
34	B	194	GLY	0	0.038	0.026	11.796	0.051	0.051	0.000	0.000	0.000	0.000
35	B	195	THR	0	-0.011	-0.006	15.102	-0.032	-0.032	0.000	0.000	0.000	0.000
36	B	196	LEU	0	-0.082	-0.042	18.585	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	197	VAL	0	-0.003	-0.001	20.004	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	198	SER	0	0.002	-0.019	22.306	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	199	SER	0	-0.004	0.012	20.830	0.024	0.024	0.000	0.000	0.000	0.000
40	B	200	ALA	0	0.023	0.013	21.750	-0.021	-0.021	0.000	0.000	0.000	0.000
41	B	201	GLN	0	0.002	-0.017	18.963	0.019	0.019	0.000	0.000	0.000	0.000
42	B	202	PHE	0	-0.008	0.007	22.090	-0.019	-0.019	0.000	0.000	0.000	0.000
43	B	203	ASN	0	0.035	-0.006	21.123	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	204	TYR	0	-0.026	0.012	24.516	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	205	CYS	0	-0.020	-0.013	26.486	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	206	PHE	0	-0.010	-0.019	25.611	0.009	0.009	0.000	0.000	0.000	0.000
47	B	207	ASP	-1	-0.857	-0.910	26.773	0.054	0.054	0.000	0.000	0.000	0.000
48	B	208	VAL	0	0.020	0.003	27.092	0.006	0.006	0.000	0.000	0.000	0.000
49	B	209	ASP	-1	-0.782	-0.863	27.823	0.064	0.064	0.000	0.000	0.000	0.000
50	B	210	TRP	0	-0.062	-0.038	20.135	0.005	0.005	0.000	0.000	0.000	0.000
51	B	211	LEU	0	0.007	-0.004	22.003	0.006	0.006	0.000	0.000	0.000	0.000
52	B	212	VAL	0	0.049	0.027	23.286	0.012	0.012	0.000	0.000	0.000	0.000
53	B	213	LYS	1	0.887	0.939	24.646	-0.057	-0.057	0.000	0.000	0.000	0.000
54	B	214	GLN	0	-0.066	-0.047	19.490	0.001	0.001	0.000	0.000	0.000	0.000
55	B	215	TYR	0	0.030	0.014	19.558	0.016	0.016	0.000	0.000	0.000	0.000
56	B	216	PRO	0	0.030	0.027	18.130	-0.021	-0.021	0.000	0.000	0.000	0.000
57	B	217	PRO	0	-0.016	-0.031	20.942	0.001	0.001	0.000	0.000	0.000	0.000
58	B	218	GLU	-1	-0.828	-0.906	20.922	0.112	0.112	0.000	0.000	0.000	0.000
59	B	219	PHE	0	-0.019	-0.028	17.597	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	220	ARG	1	0.839	0.930	23.256	-0.092	-0.092	0.000	0.000	0.000	0.000
61	B	221	LYS	1	0.966	0.982	25.693	-0.080	-0.080	0.000	0.000	0.000	0.000
62	B	222	LYS	1	0.908	0.984	23.793	-0.135	-0.135	0.000	0.000	0.000	0.000
63	B	223	PRO	0	0.043	0.025	26.672	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	224	ILE	0	-0.013	0.006	24.788	0.013	0.013	0.000	0.000	0.000	0.000
65	B	225	LEU	0	-0.020	0.005	25.997	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	226	LEU	0	0.011	0.013	25.927	0.011	0.011	0.000	0.000	0.000	0.000
67	B	227	VAL	0	-0.017	-0.014	26.296	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	228	HIS	0	0.078	0.031	27.266	0.001	0.001	0.000	0.000	0.000	0.000
69	B	229	GLY	0	0.032	0.004	29.830	0.000	0.000	0.000	0.000	0.000	0.000
70	B	230	ASP	-1	-0.882	-0.928	32.606	0.057	0.057	0.000	0.000	0.000	0.000
71	B	231	LYS	1	0.849	0.900	34.886	-0.049	-0.049	0.000	0.000	0.000	0.000
72	B	232	ARG	1	0.890	0.943	38.644	-0.037	-0.037	0.000	0.000	0.000	0.000
73	B	233	GLU	-1	-0.773	-0.897	40.857	0.036	0.036	0.000	0.000	0.000	0.000
74	B	234	ALA	0	0.015	0.025	36.046	0.001	0.001	0.000	0.000	0.000	0.000
75	B	235	LYS	1	0.923	0.968	36.302	-0.055	-0.055	0.000	0.000	0.000	0.000
76	B	236	ALA	0	0.006	0.002	37.207	0.003	0.003	0.000	0.000	0.000	0.000
77	B	237	HIS	0	0.028	0.012	35.109	0.000	0.000	0.000	0.000	0.000	0.000
78	B	238	LEU	0	0.004	0.007	30.787	0.001	0.001	0.000	0.000	0.000	0.000
79	B	239	HIS	0	-0.028	-0.032	34.450	0.002	0.002	0.000	0.000	0.000	0.000
80	B	240	ALA	0	-0.015	-0.002	36.548	0.001	0.001	0.000	0.000	0.000	0.000
81	B	241	GLN	0	0.002	-0.006	31.534	0.001	0.001	0.000	0.000	0.000	0.000
82	B	242	ALA	0	-0.007	-0.012	32.704	0.002	0.002	0.000	0.000	0.000	0.000
83	B	243	LYS	1	0.916	0.968	33.689	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	244	PRO	0	-0.021	-0.009	34.772	0.000	0.000	0.000	0.000	0.000	0.000
85	B	245	TYR	0	-0.060	-0.041	30.950	0.001	0.001	0.000	0.000	0.000	0.000
86	B	246	GLU	-1	-0.871	-0.944	33.469	0.063	0.063	0.000	0.000	0.000	0.000
87	B	247	ASN	0	-0.098	-0.040	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	248	ILE	0	0.001	-0.001	28.608	0.009	0.009	0.000	0.000	0.000	0.000
89	B	249	SER	0	-0.021	0.000	30.424	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	250	LEU	0	0.007	-0.008	30.509	0.005	0.005	0.000	0.000	0.000	0.000
91	B	251	CYS	0	-0.034	-0.019	30.431	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	252	GLN	0	-0.025	-0.005	31.599	0.001	0.001	0.000	0.000	0.000	0.000
93	B	253	ALA	0	0.023	0.015	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	254	LYS	1	0.907	0.978	32.920	-0.074	-0.074	0.000	0.000	0.000	0.000
95	B	255	LEU	0	-0.006	-0.001	32.729	0.002	0.002	0.000	0.000	0.000	0.000
96	B	256	ASP	-1	-0.881	-0.941	36.532	0.050	0.050	0.000	0.000	0.000	0.000
97	B	257	ILE	0	-0.045	-0.018	37.415	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	258	ALA	0	-0.020	-0.008	38.469	0.001	0.001	0.000	0.000	0.000	0.000
99	B	259	PHE	0	0.019	-0.013	38.043	0.000	0.000	0.000	0.000	0.000	0.000
100	B	260	GLY	0	0.061	0.061	34.570	0.000	0.000	0.000	0.000	0.000	0.000
101	B	261	THR	0	-0.012	-0.012	30.703	0.001	0.001	0.000	0.000	0.000	0.000
102	B	262	HIS	0	0.089	0.036	25.833	0.005	0.005	0.000	0.000	0.000	0.000
103	B	263	HIS	0	-0.042	-0.024	25.065	0.000	0.000	0.000	0.000	0.000	0.000
104	B	264	THR	0	0.016	-0.003	22.105	0.000	0.000	0.000	0.000	0.000	0.000
105	B	265	LYS	1	0.816	0.941	19.760	-0.099	-0.099	0.000	0.000	0.000	0.000
106	B	266	MET	0	-0.012	-0.005	18.085	0.019	0.019	0.000	0.000	0.000	0.000
107	B	267	MET	0	-0.055	-0.005	15.733	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	268	LEU	0	-0.017	0.007	17.397	0.039	0.039	0.000	0.000	0.000	0.000
109	B	269	LEU	0	0.014	-0.006	14.738	-0.031	-0.031	0.000	0.000	0.000	0.000
110	B	270	LEU	0	0.004	0.004	18.022	0.026	0.026	0.000	0.000	0.000	0.000
111	B	271	TYR	0	0.041	0.003	14.138	0.009	0.009	0.000	0.000	0.000	0.000
112	B	272	GLU	-1	-0.949	-0.973	19.231	0.154	0.154	0.000	0.000	0.000	0.000
113	B	273	GLU	-1	-0.824	-0.921	16.519	0.266	0.266	0.000	0.000	0.000	0.000
114	B	274	GLY	0	-0.024	-0.008	17.370	0.026	0.026	0.000	0.000	0.000	0.000
115	B	275	LEU	0	-0.031	-0.015	17.207	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	276	ARG	1	0.894	0.983	8.996	-0.857	-0.857	0.000	0.000	0.000	0.000
117	B	277	VAL	0	-0.004	-0.007	14.227	-0.082	-0.082	0.000	0.000	0.000	0.000
118	B	278	VAL	0	0.007	0.006	12.344	0.077	0.077	0.000	0.000	0.000	0.000
119	B	279	ILE	0	0.006	0.010	13.674	-0.068	-0.068	0.000	0.000	0.000	0.000
120	B	280	HIS	0	-0.008	-0.011	13.971	0.012	0.012	0.000	0.000	0.000	0.000
121	B	281	THR	0	0.030	0.008	15.683	-0.018	-0.018	0.000	0.000	0.000	0.000
122	B	282	SER	0	-0.011	0.001	17.398	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	283	ASN	0	0.028	-0.025	19.428	0.017	0.017	0.000	0.000	0.000	0.000
124	B	284	LEU	0	-0.059	-0.024	20.059	0.004	0.004	0.000	0.000	0.000	0.000
125	B	285	ILE	0	0.041	0.019	22.983	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	286	HIS	0	0.043	0.009	23.004	0.009	0.009	0.000	0.000	0.000	0.000
127	B	287	ALA	0	0.049	0.007	22.663	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	288	ASP	-1	-0.804	-0.881	20.916	0.058	0.058	0.000	0.000	0.000	0.000
129	B	289	TRP	0	-0.029	-0.021	14.195	0.009	0.009	0.000	0.000	0.000	0.000
130	B	290	HIS	0	0.005	0.019	18.664	0.001	0.001	0.000	0.000	0.000	0.000
131	B	291	GLN	0	-0.018	-0.035	19.963	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	292	LYS	1	0.874	0.941	19.874	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	293	THR	0	-0.029	-0.019	15.933	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	294	GLN	0	0.022	-0.015	15.745	0.005	0.005	0.000	0.000	0.000	0.000
135	B	295	GLY	0	0.007	-0.012	13.022	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	296	ILE	0	-0.011	-0.017	9.974	0.009	0.009	0.000	0.000	0.000	0.000
137	B	297	TRP	0	0.020	0.011	9.765	-0.022	-0.022	0.000	0.000	0.000	0.000
138	B	298	LEU	0	-0.016	-0.015	6.368	-0.105	-0.105	0.000	0.000	0.000	0.000
139	B	299	SER	0	0.009	0.024	8.967	0.151	0.151	0.000	0.000	0.000	0.000
140	B	300	PRO	0	0.017	0.007	9.569	0.151	0.151	0.000	0.000	0.000	0.000
141	B	301	LEU	0	-0.031	-0.011	10.591	-0.134	-0.134	0.000	0.000	0.000	0.000
142	B	302	TYR	0	0.014	-0.013	12.603	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	303	PRO	0	0.076	0.055	15.984	-0.037	-0.037	0.000	0.000	0.000	0.000
144	B	304	ARG	1	1.004	0.986	18.336	-0.201	-0.201	0.000	0.000	0.000	0.000
145	B	305	ILE	0	-0.059	-0.040	21.987	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	306	ALA	0	0.005	-0.011	24.428	-0.010	-0.010	0.000	0.000	0.000	0.000
147	B	307	ASP	-1	-0.866	-0.940	26.662	0.116	0.116	0.000	0.000	0.000	0.000
148	B	308	GLY	0	0.018	0.020	29.475	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	309	THR	0	-0.061	-0.026	28.555	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	310	HIS	0	-0.024	-0.010	29.909	0.011	0.011	0.000	0.000	0.000	0.000
151	B	311	LYS	1	0.990	0.973	23.709	-0.174	-0.174	0.000	0.000	0.000	0.000
152	B	312	SER	0	-0.006	0.027	25.747	0.004	0.004	0.000	0.000	0.000	0.000
153	B	313	GLY	0	0.020	-0.004	22.980	0.003	0.003	0.000	0.000	0.000	0.000
154	B	314	GLU	-1	-0.799	-0.894	21.676	0.216	0.216	0.000	0.000	0.000	0.000
155	B	315	SER	0	0.024	0.016	18.524	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	316	PRO	0	0.000	-0.002	18.996	-0.022	-0.022	0.000	0.000	0.000	0.000
157	B	317	THR	0	-0.075	-0.055	17.893	-0.015	-0.015	0.000	0.000	0.000	0.000
158	B	318	HIS	0	-0.017	-0.006	20.925	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	319	PHE	0	0.021	0.021	17.131	0.000	0.000	0.000	0.000	0.000	0.000
160	B	320	LYS	1	0.820	0.915	20.652	-0.204	-0.204	0.000	0.000	0.000	0.000
161	B	321	ALA	0	0.001	-0.003	22.409	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	322	ASP	-1	-0.828	-0.922	22.996	0.126	0.126	0.000	0.000	0.000	0.000
163	B	323	LEU	0	-0.037	-0.017	19.715	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	324	ILE	0	-0.003	-0.008	23.280	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	325	SER	0	-0.002	-0.005	26.398	-0.013	-0.013	0.000	0.000	0.000	0.000
166	B	326	TYR	0	-0.030	-0.031	24.581	-0.012	-0.012	0.000	0.000	0.000	0.000
167	B	327	LEU	0	-0.019	-0.026	23.880	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	328	MET	0	-0.019	0.005	27.587	-0.008	-0.008	0.000	0.000	0.000	0.000
169	B	329	ALA	0	-0.006	0.014	30.483	-0.008	-0.008	0.000	0.000	0.000	0.000
170	B	330	TYR	0	-0.033	-0.028	26.825	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	331	ASN	0	-0.088	-0.041	32.207	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	332	ALA	0	0.015	0.005	32.266	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	333	PRO	0	0.047	0.011	33.242	0.005	0.005	0.000	0.000	0.000	0.000
174	B	334	SER	0	0.058	0.017	31.101	0.004	0.004	0.000	0.000	0.000	0.000
175	B	335	LEU	0	0.021	0.010	27.175	0.008	0.008	0.000	0.000	0.000	0.000
176	B	336	LYS	1	0.927	0.979	28.988	-0.094	-0.094	0.000	0.000	0.000	0.000
177	B	337	GLU	-1	-0.842	-0.924	30.326	0.110	0.110	0.000	0.000	0.000	0.000
178	B	338	TRP	0	-0.023	-0.018	22.069	0.014	0.014	0.000	0.000	0.000	0.000
179	B	339	ILE	0	-0.062	-0.033	25.785	0.013	0.013	0.000	0.000	0.000	0.000
180	B	340	ASP	-1	-0.846	-0.929	27.271	0.125	0.125	0.000	0.000	0.000	0.000
181	B	341	VAL	0	-0.022	-0.002	22.960	0.005	0.005	0.000	0.000	0.000	0.000
182	B	342	ILE	0	-0.008	0.005	21.982	0.015	0.015	0.000	0.000	0.000	0.000
183	B	343	HIS	0	0.001	-0.003	23.779	0.014	0.014	0.000	0.000	0.000	0.000
184	B	344	LYS	1	0.883	0.970	25.523	-0.143	-0.143	0.000	0.000	0.000	0.000
185	B	345	HIS	0	-0.037	-0.029	19.895	0.008	0.008	0.000	0.000	0.000	0.000
186	B	346	ASP	-1	-0.841	-0.905	19.596	0.254	0.254	0.000	0.000	0.000	0.000
187	B	347	LEU	0	-0.025	-0.025	17.592	0.039	0.039	0.000	0.000	0.000	0.000
188	B	348	SER	0	-0.020	-0.021	17.924	0.021	0.021	0.000	0.000	0.000	0.000
189	B	349	GLU	-1	-0.915	-0.960	11.408	0.797	0.797	0.000	0.000	0.000	0.000
190	B	350	THR	0	-0.104	-0.055	13.835	0.080	0.080	0.000	0.000	0.000	0.000
191	B	351	ASN	0	0.053	0.020	10.780	-0.070	-0.070	0.000	0.000	0.000	0.000
192	B	352	VAL	0	0.007	0.025	12.882	-0.055	-0.055	0.000	0.000	0.000	0.000
193	B	353	TYR	0	0.044	0.021	15.673	0.005	0.005	0.000	0.000	0.000	0.000
194	B	354	LEU	0	0.007	0.026	18.897	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	355	ILE	0	0.000	-0.011	20.451	-0.021	-0.021	0.000	0.000	0.000	0.000
196	B	356	GLY	0	0.036	0.019	22.595	0.005	0.005	0.000	0.000	0.000	0.000
197	B	357	SER	0	-0.056	-0.041	24.893	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	358	THR	0	0.039	0.018	28.082	0.004	0.004	0.000	0.000	0.000	0.000
199	B	359	PRO	0	-0.022	-0.009	30.702	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	360	GLY	0	0.020	0.003	34.126	0.002	0.002	0.000	0.000	0.000	0.000
201	B	361	ARG	1	0.921	0.961	36.907	-0.041	-0.041	0.000	0.000	0.000	0.000
202	B	362	PHE	0	0.029	0.017	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	363	GLN	0	0.031	0.001	38.071	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	364	GLY	0	0.031	0.012	39.597	0.002	0.002	0.000	0.000	0.000	0.000
205	B	365	SER	0	0.052	0.017	36.677	0.000	0.000	0.000	0.000	0.000	0.000
206	B	366	GLN	0	0.043	0.015	35.018	0.006	0.006	0.000	0.000	0.000	0.000
207	B	367	LYS	1	0.830	0.934	34.339	-0.038	-0.038	0.000	0.000	0.000	0.000
208	B	368	ASP	-1	-0.909	-0.968	31.773	0.050	0.050	0.000	0.000	0.000	0.000
209	B	369	ASN	0	-0.018	-0.002	30.021	0.005	0.005	0.000	0.000	0.000	0.000
210	B	370	TRP	0	0.013	-0.001	27.153	0.009	0.009	0.000	0.000	0.000	0.000
211	B	371	GLY	0	0.049	0.030	28.366	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	372	HIS	1	0.790	0.871	28.067	-0.034	-0.034	0.000	0.000	0.000	0.000
213	B	373	PHE	0	-0.006	-0.010	29.450	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	374	ARG	1	0.862	0.952	23.328	-0.116	-0.116	0.000	0.000	0.000	0.000
215	B	375	LEU	0	-0.011	-0.009	23.575	0.003	0.003	0.000	0.000	0.000	0.000
216	B	376	LYS	1	0.921	0.961	26.367	-0.028	-0.028	0.000	0.000	0.000	0.000
217	B	377	LYS	1	0.885	0.957	28.899	-0.065	-0.065	0.000	0.000	0.000	0.000
218	B	378	LEU	0	0.021	0.008	22.559	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	379	LEU	0	-0.006	0.002	23.418	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	380	LYS	1	0.898	0.961	26.344	-0.037	-0.037	0.000	0.000	0.000	0.000
221	B	381	ASP	-1	-0.895	-0.986	28.030	0.049	0.049	0.000	0.000	0.000	0.000
222	B	382	HIS	0	-0.011	0.002	23.424	0.001	0.001	0.000	0.000	0.000	0.000
223	B	383	ALA	0	0.001	0.026	23.881	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	384	SER	0	0.029	0.003	25.307	0.002	0.002	0.000	0.000	0.000	0.000
225	B	385	SER	0	-0.037	-0.008	27.613	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	386	MET	0	0.025	0.030	26.226	0.000	0.000	0.000	0.000	0.000	0.000
227	B	387	PRO	0	0.020	-0.002	30.204	0.002	0.002	0.000	0.000	0.000	0.000
228	B	388	ASN	0	0.027	-0.001	31.959	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	389	ALA	0	0.060	0.040	30.534	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	390	GLU	-1	-0.930	-0.971	31.180	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	391	SER	0	-0.035	-0.031	32.419	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	392	TRP	0	0.004	0.009	23.434	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	393	PRO	0	0.026	0.019	26.814	0.008	0.008	0.000	0.000	0.000	0.000
234	B	394	VAL	0	-0.014	-0.005	26.211	0.000	0.000	0.000	0.000	0.000	0.000
235	B	395	VAL	0	-0.008	-0.009	23.073	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	396	GLY	0	0.013	0.003	23.897	0.007	0.007	0.000	0.000	0.000	0.000
237	B	397	GLN	0	0.002	0.027	20.250	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	398	PHE	0	-0.018	-0.010	22.778	0.010	0.010	0.000	0.000	0.000	0.000
239	B	399	SER	0	0.062	0.023	24.178	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	400	SER	0	-0.020	-0.013	26.020	0.000	0.000	0.000	0.000	0.000	0.000
241	B	401	VAL	0	0.031	0.018	29.277	0.001	0.001	0.000	0.000	0.000	0.000
242	B	402	GLY	0	0.013	0.016	32.066	0.001	0.001	0.000	0.000	0.000	0.000
243	B	403	SER	0	-0.012	-0.029	34.719	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	404	LEU	0	-0.041	-0.032	33.761	0.003	0.003	0.000	0.000	0.000	0.000
245	B	405	GLY	0	-0.040	-0.021	37.759	0.000	0.000	0.000	0.000	0.000	0.000
246	B	406	ALA	0	0.032	0.004	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	407	ASP	-1	-0.798	-0.901	42.403	0.005	0.005	0.000	0.000	0.000	0.000
248	B	408	GLU	-1	-0.795	-0.896	38.610	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	409	SER	0	-0.054	-0.024	38.984	0.002	0.002	0.000	0.000	0.000	0.000
250	B	410	LYS	1	0.879	0.938	41.391	-0.008	-0.008	0.000	0.000	0.000	0.000
251	B	411	TRP	0	-0.058	-0.035	31.434	0.001	0.001	0.000	0.000	0.000	0.000
252	B	412	LEU	0	0.047	0.029	32.317	0.002	0.002	0.000	0.000	0.000	0.000
253	B	413	CYS	0	-0.016	-0.006	34.511	0.000	0.000	0.000	0.000	0.000	0.000
254	B	414	SER	0	0.006	0.016	36.585	0.000	0.000	0.000	0.000	0.000	0.000
255	B	415	GLU	-1	-0.770	-0.912	35.431	0.028	0.028	0.000	0.000	0.000	0.000
256	B	416	PHE	0	-0.050	-0.019	27.605	0.002	0.002	0.000	0.000	0.000	0.000
257	B	417	LYS	1	0.903	0.943	31.310	0.007	0.007	0.000	0.000	0.000	0.000
258	B	418	GLU	-1	-0.801	-0.887	31.929	0.010	0.010	0.000	0.000	0.000	0.000
259	B	419	SER	0	-0.078	-0.024	30.040	0.002	0.002	0.000	0.000	0.000	0.000
260	B	420	MET	0	-0.002	0.008	24.969	0.000	0.000	0.000	0.000	0.000	0.000
261	B	421	LEU	0	-0.012	0.006	27.630	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	422	THR	0	-0.063	-0.035	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	423	LEU	0	-0.013	-0.023	25.726	0.000	0.000	0.000	0.000	0.000	0.000
264	B	424	GLY	0	0.031	0.048	28.709	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	425	LYS	1	0.896	0.951	30.506	-0.038	-0.038	0.000	0.000	0.000	0.000
266	B	426	GLU	-1	-0.877	-0.937	33.292	0.009	0.009	0.000	0.000	0.000	0.000
267	B	427	SER	0	-0.005	-0.011	36.131	0.001	0.001	0.000	0.000	0.000	0.000
268	B	428	LYS	1	0.916	0.939	38.161	-0.011	-0.011	0.000	0.000	0.000	0.000
269	B	429	THR	0	0.049	0.039	39.507	0.001	0.001	0.000	0.000	0.000	0.000
270	B	430	PRO	0	0.030	0.021	40.497	0.001	0.001	0.000	0.000	0.000	0.000
271	B	431	GLY	0	0.036	0.003	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	432	LYS	1	0.845	0.922	35.449	-0.009	-0.009	0.000	0.000	0.000	0.000
273	B	433	SER	0	0.005	0.022	36.645	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	434	SER	0	-0.008	-0.019	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	435	VAL	0	-0.003	0.019	30.766	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	436	PRO	0	0.019	0.014	31.178	0.003	0.003	0.000	0.000	0.000	0.000
277	B	437	LEU	0	-0.004	-0.005	29.187	0.001	0.001	0.000	0.000	0.000	0.000
278	B	438	TYR	0	0.013	0.007	27.204	0.000	0.000	0.000	0.000	0.000	0.000
279	B	439	LEU	0	-0.023	-0.020	27.464	0.003	0.003	0.000	0.000	0.000	0.000
280	B	440	ILE	0	-0.001	-0.005	22.774	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	441	TYR	0	-0.049	-0.038	26.069	0.008	0.008	0.000	0.000	0.000	0.000
282	B	442	PRO	0	0.040	0.033	25.790	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	443	SER	0	0.026	0.023	28.369	0.004	0.004	0.000	0.000	0.000	0.000
284	B	444	VAL	0	0.027	-0.010	31.371	0.000	0.000	0.000	0.000	0.000	0.000
285	B	445	GLU	-1	-0.828	-0.888	32.885	-0.022	-0.022	0.000	0.000	0.000	0.000
286	B	446	ASN	0	-0.003	0.008	27.794	0.000	0.000	0.000	0.000	0.000	0.000
287	B	447	VAL	0	0.061	0.023	28.690	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	448	ARG	1	0.783	0.884	30.118	0.022	0.022	0.000	0.000	0.000	0.000
289	B	449	THR	0	-0.050	-0.053	30.375	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	450	SER	0	-0.003	0.010	26.171	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	451	LEU	0	0.010	-0.032	21.982	0.000	0.000	0.000	0.000	0.000	0.000
292	B	452	GLU	-1	-0.851	-0.907	25.363	0.015	0.015	0.000	0.000	0.000	0.000
293	B	453	GLY	0	0.026	0.038	28.075	0.002	0.002	0.000	0.000	0.000	0.000
294	B	454	TYR	0	-0.044	-0.086	30.371	0.001	0.001	0.000	0.000	0.000	0.000
295	B	455	PRO	0	-0.010	0.002	30.742	0.003	0.003	0.000	0.000	0.000	0.000
296	B	456	ALA	0	0.040	0.038	27.060	0.005	0.005	0.000	0.000	0.000	0.000
297	B	457	GLY	0	-0.011	-0.034	28.243	0.003	0.003	0.000	0.000	0.000	0.000
298	B	458	GLY	0	-0.040	-0.022	30.775	0.002	0.002	0.000	0.000	0.000	0.000
299	B	459	SER	0	-0.052	-0.034	26.037	0.003	0.003	0.000	0.000	0.000	0.000
300	B	460	LEU	0	-0.039	-0.014	25.977	0.002	0.002	0.000	0.000	0.000	0.000
301	B	461	PRO	0	-0.001	-0.003	29.095	-0.003	-0.003	0.000	0.000	0.000	0.000
302	B	462	TYR	0	-0.029	-0.030	32.274	0.003	0.003	0.000	0.000	0.000	0.000
303	B	463	SER	0	0.023	-0.008	34.151	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	464	ILE	0	0.066	0.008	37.807	0.000	0.000	0.000	0.000	0.000	0.000
305	B	465	GLN	0	0.063	0.036	40.799	0.001	0.001	0.000	0.000	0.000	0.000
306	B	466	THR	0	-0.100	-0.042	36.949	0.000	0.000	0.000	0.000	0.000	0.000
307	B	467	ALA	0	0.022	0.000	38.033	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	468	GLU	-1	-0.915	-0.948	39.498	0.006	0.006	0.000	0.000	0.000	0.000
309	B	469	LYS	1	0.862	0.938	41.648	-0.014	-0.014	0.000	0.000	0.000	0.000
310	B	470	GLN	0	-0.027	-0.026	36.337	0.002	0.002	0.000	0.000	0.000	0.000
311	B	471	ASN	0	0.022	-0.001	39.580	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	472	TRP	0	0.018	0.035	37.335	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	473	LEU	0	0.011	0.004	33.815	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	474	HIS	0	0.029	0.037	35.489	0.000	0.000	0.000	0.000	0.000	0.000
315	B	475	SER	0	0.002	0.022	36.083	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	476	TYR	0	-0.051	-0.047	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	477	PHE	0	-0.062	-0.033	31.242	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	478	HIS	0	-0.014	-0.009	28.132	-0.005	-0.005	0.000	0.000	0.000	0.000
319	B	479	LYS	1	0.902	0.947	28.491	0.044	0.044	0.000	0.000	0.000	0.000
320	B	480	TRP	0	-0.071	-0.030	18.596	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	481	SER	0	-0.005	-0.016	23.373	0.003	0.003	0.000	0.000	0.000	0.000
322	B	482	ALA	0	-0.001	-0.007	18.221	-0.003	-0.003	0.000	0.000	0.000	0.000
323	B	483	GLU	-1	-0.824	-0.895	18.998	-0.107	-0.107	0.000	0.000	0.000	0.000
324	B	484	THR	0	-0.093	-0.031	15.802	-0.037	-0.037	0.000	0.000	0.000	0.000
325	B	485	SER	0	-0.050	-0.043	14.012	-0.031	-0.031	0.000	0.000	0.000	0.000
326	B	486	GLY	0	-0.018	-0.009	15.286	0.011	0.011	0.000	0.000	0.000	0.000
327	B	487	ARG	1	0.812	0.886	13.320	0.092	0.092	0.000	0.000	0.000	0.000
328	B	488	SER	0	0.013	-0.013	19.118	0.013	0.013	0.000	0.000	0.000	0.000
329	B	489	ASN	0	0.015	0.017	22.500	0.010	0.010	0.000	0.000	0.000	0.000
330	B	490	ALA	0	-0.002	0.022	19.663	0.008	0.008	0.000	0.000	0.000	0.000
331	B	491	MET	0	0.021	0.016	21.116	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	492	PRO	0	-0.030	0.006	20.552	0.008	0.008	0.000	0.000	0.000	0.000
333	B	493	HIS	0	-0.003	0.001	20.257	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	494	ILE	0	-0.021	0.017	14.907	0.013	0.013	0.000	0.000	0.000	0.000
335	B	495	LYS	1	0.797	0.915	18.918	-0.070	-0.070	0.000	0.000	0.000	0.000
336	B	496	THR	0	-0.025	-0.023	16.737	0.007	0.007	0.000	0.000	0.000	0.000
337	B	497	TYR	0	-0.019	-0.036	19.656	-0.008	-0.008	0.000	0.000	0.000	0.000
338	B	498	MET	0	0.003	0.017	19.307	0.002	0.002	0.000	0.000	0.000	0.000
339	B	499	ARG	1	0.885	0.958	21.291	0.013	0.013	0.000	0.000	0.000	0.000
340	B	500	PRO	0	0.024	0.000	22.051	-0.005	-0.005	0.000	0.000	0.000	0.000
341	B	501	SER	0	0.047	0.005	23.195	0.006	0.006	0.000	0.000	0.000	0.000
342	B	502	PRO	0	-0.007	-0.020	25.516	-0.004	-0.004	0.000	0.000	0.000	0.000
343	B	503	ASP	-1	-0.833	-0.896	25.871	-0.093	-0.093	0.000	0.000	0.000	0.000
344	B	504	PHE	0	-0.034	-0.032	23.048	-0.007	-0.007	0.000	0.000	0.000	0.000
345	B	505	SER	0	-0.053	-0.017	21.520	-0.016	-0.016	0.000	0.000	0.000	0.000
346	B	506	LYS	1	0.916	0.946	19.612	0.057	0.057	0.000	0.000	0.000	0.000
347	B	507	ILE	0	-0.009	0.006	16.122	0.014	0.014	0.000	0.000	0.000	0.000
348	B	508	ALA	0	0.009	0.006	19.830	-0.003	-0.003	0.000	0.000	0.000	0.000
349	B	509	TRP	0	-0.002	-0.013	18.879	0.014	0.014	0.000	0.000	0.000	0.000
350	B	510	PHE	0	0.016	0.008	14.587	-0.020	-0.020	0.000	0.000	0.000	0.000
351	B	511	LEU	0	-0.022	0.007	17.031	0.024	0.024	0.000	0.000	0.000	0.000
352	B	512	VAL	0	0.013	0.023	13.574	-0.021	-0.021	0.000	0.000	0.000	0.000
353	B	513	THR	0	0.010	-0.023	16.796	0.022	0.022	0.000	0.000	0.000	0.000
354	B	514	SER	0	0.025	0.000	19.478	-0.005	-0.005	0.000	0.000	0.000	0.000
355	B	515	ALA	0	0.009	0.010	21.844	-0.010	-0.010	0.000	0.000	0.000	0.000
356	B	516	ASN	0	0.068	0.035	24.540	-0.009	-0.009	0.000	0.000	0.000	0.000
357	B	517	LEU	0	0.053	0.042	26.730	0.002	0.002	0.000	0.000	0.000	0.000
358	B	518	SER	0	0.023	-0.006	29.482	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	519	LYS	1	1.002	0.991	31.527	-0.019	-0.019	0.000	0.000	0.000	0.000
360	B	520	ALA	0	-0.035	0.000	33.062	0.002	0.002	0.000	0.000	0.000	0.000
361	B	521	ALA	0	0.043	0.031	27.851	0.004	0.004	0.000	0.000	0.000	0.000
362	B	522	TRP	0	0.000	-0.001	23.934	0.006	0.006	0.000	0.000	0.000	0.000
363	B	523	GLY	0	0.024	0.007	30.126	0.001	0.001	0.000	0.000	0.000	0.000
364	B	524	ALA	0	-0.046	-0.036	33.670	-0.004	-0.004	0.000	0.000	0.000	0.000
365	B	525	LEU	0	-0.015	-0.002	37.063	0.002	0.002	0.000	0.000	0.000	0.000
366	B	526	GLU	-1	-0.905	-0.969	39.578	0.031	0.031	0.000	0.000	0.000	0.000
367	B	527	LYS	1	0.897	0.938	42.903	-0.031	-0.031	0.000	0.000	0.000	0.000
368	B	528	ASN	0	0.030	0.029	46.122	0.000	0.000	0.000	0.000	0.000	0.000
369	B	529	GLY	0	0.072	0.040	42.003	0.000	0.000	0.000	0.000	0.000	0.000
370	B	530	THR	0	-0.063	-0.038	41.785	0.002	0.002	0.000	0.000	0.000	0.000
371	B	531	GLN	0	0.012	0.001	40.771	0.003	0.003	0.000	0.000	0.000	0.000
372	B	532	LEU	0	0.014	0.038	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	533	MET	0	-0.083	-0.023	37.251	0.004	0.004	0.000	0.000	0.000	0.000
374	B	534	ILE	0	0.040	0.023	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
375	B	535	ARG	1	0.901	0.936	34.235	-0.035	-0.035	0.000	0.000	0.000	0.000
376	B	536	SER	0	-0.031	-0.010	30.206	-0.002	-0.002	0.000	0.000	0.000	0.000
377	B	537	TYR	0	-0.081	-0.035	27.345	0.000	0.000	0.000	0.000	0.000	0.000
378	B	538	GLU	-1	-0.850	-0.924	24.900	0.072	0.072	0.000	0.000	0.000	0.000
379	B	539	LEU	0	0.029	0.011	20.256	0.004	0.004	0.000	0.000	0.000	0.000
380	B	540	GLY	0	0.010	0.003	18.405	-0.007	-0.007	0.000	0.000	0.000	0.000
381	B	541	VAL	0	-0.017	0.021	13.657	0.003	0.003	0.000	0.000	0.000	0.000
382	B	542	LEU	0	-0.018	-0.023	16.774	-0.024	-0.024	0.000	0.000	0.000	0.000
383	B	543	PHE	0	0.006	0.001	10.573	0.012	0.012	0.000	0.000	0.000	0.000
384	B	544	LEU	0	0.038	-0.006	15.815	-0.033	-0.033	0.000	0.000	0.000	0.000
385	B	545	PRO	0	0.050	0.025	17.237	0.020	0.020	0.000	0.000	0.000	0.000
386	B	546	SER	0	0.029	0.016	18.144	0.009	0.009	0.000	0.000	0.000	0.000
387	B	547	ALA	0	-0.030	-0.001	16.798	0.005	0.005	0.000	0.000	0.000	0.000
388	B	548	PHE	0	-0.061	-0.052	10.937	0.023	0.023	0.000	0.000	0.000	0.000
389	B	549	GLY	0	-0.013	0.016	15.806	-0.024	-0.024	0.000	0.000	0.000	0.000
390	B	550	LEU	0	-0.041	-0.026	14.635	-0.030	-0.030	0.000	0.000	0.000	0.000
391	B	551	ASP	-1	-0.869	-0.926	19.174	-0.021	-0.021	0.000	0.000	0.000	0.000
392	B	552	SER	0	-0.141	-0.085	20.142	0.004	0.004	0.000	0.000	0.000	0.000
393	B	553	PHE	0	0.002	0.023	14.765	-0.013	-0.013	0.000	0.000	0.000	0.000
394	B	554	LYS	1	0.982	0.978	16.002	0.206	0.206	0.000	0.000	0.000	0.000
395	B	555	VAL	0	0.020	0.017	15.290	-0.036	-0.036	0.000	0.000	0.000	0.000
396	B	556	LYS	1	0.840	0.964	7.885	1.049	1.049	0.000	0.000	0.000	0.000
397	B	557	GLN	0	-0.042	-0.024	14.253	0.005	0.005	0.000	0.000	0.000	0.000
398	B	558	LYS	1	0.930	0.940	14.267	0.268	0.268	0.000	0.000	0.000	0.000
399	B	559	PHE	0	0.084	0.052	9.489	-0.127	-0.127	0.000	0.000	0.000	0.000
400	B	560	PHE	0	0.001	-0.014	6.762	0.011	0.011	0.000	0.000	0.000	0.000
401	B	561	ALA	0	-0.056	-0.020	7.278	-0.270	-0.270	0.000	0.000	0.000	0.000
402	B	562	GLY	0	0.051	0.016	9.229	-0.151	-0.151	0.000	0.000	0.000	0.000
403	B	563	SER	0	-0.029	-0.002	10.179	0.079	0.079	0.000	0.000	0.000	0.000
404	B	564	GLN	0	-0.012	-0.016	11.809	-0.099	-0.099	0.000	0.000	0.000	0.000
405	B	565	GLU	-1	-0.905	-0.960	12.876	-0.313	-0.313	0.000	0.000	0.000	0.000
406	B	566	PRO	0	0.064	0.026	8.028	-0.013	-0.013	0.000	0.000	0.000	0.000
407	B	567	MET	0	-0.020	-0.020	9.379	0.013	0.013	0.000	0.000	0.000	0.000
408	B	568	ALA	0	0.064	0.044	10.711	0.113	0.113	0.000	0.000	0.000	0.000
409	B	569	THR	0	-0.100	-0.049	11.041	0.048	0.048	0.000	0.000	0.000	0.000
410	B	570	PHE	0	0.023	0.021	10.778	-0.146	-0.146	0.000	0.000	0.000	0.000
411	B	571	PRO	0	-0.044	-0.022	8.219	0.000	0.000	0.000	0.000	0.000	0.000
412	B	572	VAL	0	0.052	0.021	11.240	0.064	0.064	0.000	0.000	0.000	0.000
413	B	573	PRO	0	-0.028	-0.013	13.611	-0.023	-0.023	0.000	0.000	0.000	0.000
414	B	574	TYR	0	-0.019	-0.015	14.809	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	575	ASP	-1	-0.754	-0.866	18.500	-0.142	-0.142	0.000	0.000	0.000	0.000
416	B	576	LEU	0	-0.077	-0.004	19.772	0.016	0.016	0.000	0.000	0.000	0.000
417	B	577	PRO	0	0.017	-0.006	22.786	-0.010	-0.010	0.000	0.000	0.000	0.000
418	B	578	PRO	0	-0.015	-0.013	24.676	-0.001	-0.001	0.000	0.000	0.000	0.000
419	B	579	GLU	-1	-0.870	-0.928	26.424	-0.051	-0.051	0.000	0.000	0.000	0.000
420	B	580	LEU	0	0.005	0.001	29.400	0.004	0.004	0.000	0.000	0.000	0.000
421	B	581	TYR	0	-0.057	-0.053	30.680	0.000	0.000	0.000	0.000	0.000	0.000
422	B	582	GLY	0	0.032	0.010	33.954	0.000	0.000	0.000	0.000	0.000	0.000
423	B	583	SER	0	0.032	0.002	36.772	0.002	0.002	0.000	0.000	0.000	0.000
424	B	584	LYS	1	0.962	0.979	36.918	0.028	0.028	0.000	0.000	0.000	0.000
425	B	585	ASP	-1	-0.879	-0.912	34.799	-0.026	-0.026	0.000	0.000	0.000	0.000
426	B	586	ARG	1	0.885	0.918	36.121	0.014	0.014	0.000	0.000	0.000	0.000
427	B	587	PRO	0	0.033	0.034	33.576	-0.002	-0.002	0.000	0.000	0.000	0.000
428	B	588	TRP	0	-0.001	0.027	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
429	B	589	ILE	0	0.007	0.009	33.667	0.003	0.003	0.000	0.000	0.000	0.000
430	B	590	TRP	0	0.030	0.027	33.171	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	591	ASN	0	0.041	0.036	35.662	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	592	ILE	0	0.009	0.018	39.187	0.000	0.000	0.000	0.000	0.000	0.000
433	B	593	PRO	0	0.000	-0.009	39.805	0.000	0.000	0.000	0.000	0.000	0.000
434	B	594	TYR	0	-0.061	-0.048	36.898	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	595	VAL	0	0.045	-0.002	40.553	0.000	0.000	0.000	0.000	0.000	0.000
436	B	596	LYS	1	0.939	0.974	42.872	0.010	0.010	0.000	0.000	0.000	0.000
437	B	597	ALA	0	0.014	0.011	39.476	-0.001	-0.001	0.000	0.000	0.000	0.000
438	B	598	PRO	0	0.022	0.049	39.184	0.001	0.001	0.000	0.000	0.000	0.000
439	B	599	ASP	-1	-0.756	-0.886	33.559	-0.010	-0.010	0.000	0.000	0.000	0.000
440	B	600	THR	0	-0.086	-0.023	30.100	0.000	0.000	0.000	0.000	0.000	0.000
441	B	601	HIS	0	-0.054	-0.026	29.470	-0.002	-0.002	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	-0.016	0.002	35.590	0.002	0.002	0.000	0.000	0.000	0.000
444	B	604	MET	0	0.005	-0.004	38.114	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	605	TRP	0	-0.031	-0.017	34.283	0.001	0.001	0.000	0.000	0.000	0.000
446	B	606	VAL	0	0.035	-0.001	38.883	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	607	PRO	0	-0.032	-0.005	38.818	0.001	0.001	0.000	0.000	0.000	0.000
448	B	608	SER	0	0.013	0.023	40.467	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)