FMO DATABASE

FMODB ID: MNN1Z

Calculation Name: 5X1D-A-Xray372

Preferred Name: Dihydropyrimidinase-related protein 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5X1D

Chain ID: A

ChEMBL ID: CHEMBL4295834

UniProt ID: Q16555

Base Structure: X-ray

Registration Date: 2023-09-21

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	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9677420.291839
FMO2-HF: Nuclear repulsion	9487019.890228
FMO2-HF: Total energy	-190400.401611
FMO2-MP2: Total energy	-190952.766259

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)

Summations of interaction energy for fragment #1(A:14:SER)

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.
-16.486	-9.247	1.602	-3.578	-5.265	-0.009

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	A	16	ARG	1	0.822	0.909	2.785	-6.168	-3.148	0.434	-1.311	-2.143	0.008
4	A	17	LEU	0	-0.003	0.003	4.933	0.171	0.272	-0.001	-0.012	-0.088	0.000
5	A	18	LEU	0	-0.001	-0.001	8.585	-0.291	-0.291	0.000	0.000	0.000	0.000
6	A	19	ILE	0	0.001	0.009	11.654	0.065	0.065	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.869	0.913	15.080	-0.248	-0.248	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.065	0.037	17.945	0.009	0.009	0.000	0.000	0.000	0.000
9	A	22	GLY	0	-0.003	0.005	20.409	0.002	0.002	0.000	0.000	0.000	0.000
10	A	23	LYS	1	0.796	0.873	21.667	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	24	ILE	0	-0.018	-0.002	18.799	0.004	0.004	0.000	0.000	0.000	0.000
12	A	25	VAL	0	-0.008	-0.006	22.391	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	26	ASN	0	0.025	0.016	21.368	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.789	-0.910	24.780	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	28	ASP	-1	-0.844	-0.895	26.430	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	29	GLN	0	-0.054	-0.029	26.761	0.007	0.007	0.000	0.000	0.000	0.000
17	A	30	SER	0	0.000	-0.020	26.406	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	31	PHE	0	-0.053	-0.021	21.097	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	32	TYR	0	0.015	0.002	23.842	0.002	0.002	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.007	0.000	19.684	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.803	-0.882	16.059	0.157	0.157	0.000	0.000	0.000	0.000
22	A	35	ILE	0	0.031	-0.003	12.809	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	36	TYR	0	-0.005	-0.001	5.783	0.305	0.305	0.000	0.000	0.000	0.000
24	A	37	MET	0	-0.011	-0.007	8.225	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.811	-0.898	2.487	-1.557	-0.962	0.577	-0.374	-0.798	-0.001
26	A	39	ASP	-1	-0.824	-0.911	2.860	-11.317	-7.876	0.593	-1.867	-2.168	-0.016
27	A	40	GLY	0	0.020	0.021	4.424	0.845	0.927	-0.001	-0.014	-0.068	0.000
28	A	41	LEU	0	-0.054	-0.020	7.515	0.320	0.320	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.024	0.011	8.560	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	43	LYS	1	0.753	0.864	5.382	2.533	2.533	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.048	-0.035	10.550	0.063	0.063	0.000	0.000	0.000	0.000
32	A	45	ILE	0	0.018	0.023	13.186	0.039	0.039	0.000	0.000	0.000	0.000
33	A	46	GLY	0	-0.002	0.000	16.433	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	47	GLU	-1	-0.878	-0.942	18.471	0.082	0.082	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.097	-0.042	19.470	0.002	0.002	0.000	0.000	0.000	0.000
36	A	49	LEU	0	0.006	0.024	13.835	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	50	ILE	0	-0.008	-0.004	14.640	0.046	0.046	0.000	0.000	0.000	0.000
38	A	51	VAL	0	0.006	0.004	10.235	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.025	-0.008	7.519	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.040	0.014	9.969	0.134	0.134	0.000	0.000	0.000	0.000
41	A	54	GLY	0	-0.033	-0.026	9.255	0.105	0.105	0.000	0.000	0.000	0.000
42	A	55	VAL	0	-0.024	-0.002	6.599	0.379	0.379	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.909	0.961	8.376	-1.202	-1.202	0.000	0.000	0.000	0.000
44	A	57	THR	0	-0.009	-0.018	10.440	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	58	ILE	0	-0.017	-0.004	13.458	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.887	-0.943	16.243	0.211	0.211	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.011	-0.006	19.610	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.021	-0.012	21.230	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	62	SER	0	-0.014	-0.015	24.161	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	63	ARG	1	0.895	0.966	23.979	-0.161	-0.161	0.000	0.000	0.000	0.000
51	A	64	MET	0	-0.025	0.004	23.833	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	65	VAL	0	0.001	0.003	17.983	0.022	0.022	0.000	0.000	0.000	0.000
53	A	66	ILE	0	0.016	0.008	21.366	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	67	PRO	0	-0.023	-0.015	19.465	0.010	0.010	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.004	0.012	18.998	0.017	0.017	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.004	-0.009	20.267	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	70	ILE	0	-0.079	-0.068	21.918	0.001	0.001	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.764	-0.841	24.158	0.041	0.041	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.018	-0.023	26.638	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	73	HIS	0	-0.058	-0.030	28.572	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	74	THR	0	0.010	-0.003	27.022	0.005	0.005	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.793	0.860	29.843	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	76	PHE	0	0.024	0.019	25.559	0.006	0.006	0.000	0.000	0.000	0.000
64	A	77	GLN	0	0.004	0.003	28.323	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	MET	0	0.018	0.019	31.499	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	79	PRO	0	0.004	-0.010	34.274	0.004	0.004	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.832	-0.936	37.338	0.027	0.027	0.000	0.000	0.000	0.000
68	A	81	GLN	0	-0.065	-0.027	40.744	0.002	0.002	0.000	0.000	0.000	0.000
69	A	82	GLY	0	-0.027	-0.005	41.966	0.001	0.001	0.000	0.000	0.000	0.000
70	A	83	MET	0	-0.076	-0.022	40.239	0.005	0.005	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.015	-0.004	33.581	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.047	-0.026	33.411	0.005	0.005	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.006	-0.018	33.772	0.004	0.004	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.803	-0.831	29.690	0.115	0.115	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.775	-0.891	27.334	0.125	0.125	0.000	0.000	0.000	0.000
76	A	89	PHE	0	0.052	0.003	24.076	0.006	0.006	0.000	0.000	0.000	0.000
77	A	90	PHE	0	0.004	0.039	20.961	0.013	0.013	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.011	-0.009	23.761	0.027	0.027	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.059	0.018	26.295	0.004	0.004	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.008	-0.019	21.198	0.008	0.008	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.864	0.936	21.905	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.006	0.001	22.936	0.010	0.010	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.008	-0.004	23.314	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.016	-0.015	17.827	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.034	-0.012	21.512	0.010	0.010	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.036	0.028	23.940	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.065	-0.029	22.305	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	101	THR	0	-0.005	-0.010	22.528	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	102	THR	0	0.001	0.004	17.258	0.022	0.022	0.000	0.000	0.000	0.000
90	A	103	MET	0	-0.066	-0.016	18.262	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	104	ILE	0	0.009	0.016	20.676	0.002	0.002	0.000	0.000	0.000	0.000
92	A	105	ILE	0	-0.056	-0.033	23.412	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.700	-0.830	26.025	0.042	0.042	0.000	0.000	0.000	0.000
94	A	107	HIS	1	0.768	0.870	28.289	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	108	VAL	0	0.008	0.024	29.912	0.005	0.005	0.000	0.000	0.000	0.000
96	A	109	VAL	0	-0.012	-0.014	32.280	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	110	PRO	0	0.026	0.029	35.856	0.004	0.004	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.754	-0.842	37.835	0.013	0.013	0.000	0.000	0.000	0.000
99	A	112	PRO	0	0.048	0.026	41.257	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	113	GLY	0	-0.015	0.008	44.105	0.002	0.002	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.146	-0.085	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	SER	0	-0.054	-0.045	37.484	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.032	-0.006	35.464	0.003	0.003	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.023	-0.021	32.021	0.001	0.001	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.008	0.015	32.480	0.001	0.001	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.032	0.022	33.135	0.005	0.005	0.000	0.000	0.000	0.000
107	A	120	PHE	0	-0.021	-0.022	25.918	0.006	0.006	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.884	-0.950	28.414	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	122	GLN	0	-0.086	-0.037	28.352	0.006	0.006	0.000	0.000	0.000	0.000
110	A	123	TRP	0	0.038	0.002	28.206	0.008	0.008	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.803	0.895	21.348	0.053	0.053	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.932	-0.943	23.911	0.043	0.043	0.000	0.000	0.000	0.000
113	A	126	TRP	0	-0.029	-0.020	24.782	0.016	0.016	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.019	0.009	23.045	0.019	0.019	0.000	0.000	0.000	0.000
115	A	128	ASP	-1	-0.781	-0.857	20.001	0.009	0.009	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.069	-0.029	19.376	0.027	0.027	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.895	0.932	21.292	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	131	SER	0	-0.029	-0.017	19.613	0.029	0.029	0.000	0.000	0.000	0.000
119	A	132	CYS	0	-0.047	-0.019	17.729	0.035	0.035	0.000	0.000	0.000	0.000
120	A	133	CYS	0	-0.039	-0.015	16.405	0.033	0.033	0.000	0.000	0.000	0.000
121	A	134	ASP	-1	-0.720	-0.811	14.669	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	135	TYR	0	-0.007	-0.044	17.297	0.007	0.007	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.002	-0.019	20.735	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.006	0.014	23.477	0.016	0.016	0.000	0.000	0.000	0.000
125	A	138	HIS	0	-0.006	0.024	27.073	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.015	0.002	30.502	0.005	0.005	0.000	0.000	0.000	0.000
127	A	140	ASP	-1	-0.741	-0.840	33.114	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	141	ILE	0	-0.024	-0.022	36.461	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.024	-0.012	39.570	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.790	-0.892	42.135	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	144	TRP	0	-0.044	-0.037	42.195	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	145	HIS	1	0.840	0.898	44.692	0.020	0.020	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.963	0.963	45.811	0.030	0.030	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.047	0.033	43.946	0.002	0.002	0.000	0.000	0.000	0.000
135	A	148	ILE	0	0.022	0.016	40.525	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	149	GLN	0	-0.034	-0.023	40.011	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.868	-0.943	39.486	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	151	GLU	-1	-0.773	-0.855	37.071	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	152	MET	0	-0.032	-0.007	35.395	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	GLU	-1	-0.878	-0.943	34.630	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.018	-0.010	33.849	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.022	0.014	30.640	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.051	-0.025	29.662	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.710	0.845	29.394	0.081	0.081	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.859	-0.917	28.309	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	159	HIS	0	0.028	0.022	26.284	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	160	GLY	0	-0.007	0.005	24.616	0.004	0.004	0.000	0.000	0.000	0.000
148	A	161	VAL	0	0.053	0.048	25.659	0.003	0.003	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.028	-0.038	27.654	0.004	0.004	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.021	-0.033	30.321	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.049	0.035	32.413	0.001	0.001	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.048	0.003	35.273	0.000	0.000	0.000	0.000	0.000	0.000
153	A	166	VAL	0	0.030	0.019	37.574	0.001	0.001	0.000	0.000	0.000	0.000
154	A	167	TYR	0	0.003	-0.026	38.237	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.060	-0.006	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	169	ALA	0	0.042	0.009	46.073	0.001	0.001	0.000	0.000	0.000	0.000
157	A	170	PHE	0	-0.001	-0.006	42.995	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.947	0.955	47.684	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.952	-0.970	50.783	0.004	0.004	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.766	0.850	41.927	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	174	PHE	0	-0.021	-0.022	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	175	GLN	0	-0.086	-0.020	45.288	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.021	-0.001	44.105	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	177	THR	0	0.006	-0.029	48.200	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.783	-0.896	49.671	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	179	CYS	0	-0.031	-0.018	50.254	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	180	GLN	0	0.093	0.063	47.905	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	ILE	0	0.030	0.024	45.003	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	TYR	0	-0.003	-0.010	45.572	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.917	-0.943	46.634	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	184	VAL	0	0.013	0.006	41.276	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	185	LEU	0	0.017	-0.015	41.813	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	186	SER	0	-0.041	-0.024	42.190	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	187	VAL	0	0.038	0.027	39.628	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.006	-0.008	36.849	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.761	0.858	37.695	0.040	0.040	0.000	0.000	0.000	0.000
177	A	190	ASP	-1	-0.876	-0.908	39.032	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.034	-0.013	35.390	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	192	GLY	0	-0.020	-0.028	34.408	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.016	0.006	33.213	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.055	-0.036	32.202	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.050	0.027	34.935	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	GLN	0	-0.006	-0.023	32.716	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	VAL	0	0.009	0.006	37.672	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	HIS	0	-0.024	-0.012	40.313	0.001	0.001	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.005	-0.024	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	200	GLU	-1	-0.729	-0.875	45.012	0.014	0.014	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.042	-0.033	47.949	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	GLY	0	0.062	0.025	50.512	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.844	-0.891	51.199	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.006	-0.004	54.812	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	ILE	0	0.009	0.012	49.666	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.024	-0.004	53.782	0.002	0.002	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.947	-0.972	55.091	0.006	0.006	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.853	-0.922	56.451	0.012	0.012	0.000	0.000	0.000	0.000
196	A	209	GLN	0	0.000	-0.014	51.732	0.002	0.002	0.000	0.000	0.000	0.000
197	A	210	GLN	0	-0.057	-0.028	56.099	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	ARG	1	0.861	0.918	59.090	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.034	-0.029	56.749	0.001	0.001	0.000	0.000	0.000	0.000
200	A	213	LEU	0	-0.003	0.003	55.632	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	ASP	-1	-0.885	-0.919	59.480	0.014	0.014	0.000	0.000	0.000	0.000
202	A	215	LEU	0	-0.122	-0.061	62.376	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	GLY	0	-0.057	-0.022	62.316	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.074	-0.027	57.139	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	THR	0	0.027	0.001	56.456	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.016	0.021	54.026	0.001	0.001	0.000	0.000	0.000	0.000
207	A	220	PRO	0	0.024	-0.008	49.164	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.883	-0.945	51.115	0.028	0.028	0.000	0.000	0.000	0.000
209	A	222	GLY	0	0.010	-0.002	53.255	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	223	HIS	0	-0.040	-0.014	46.183	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	224	VAL	0	-0.011	-0.012	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.071	-0.034	51.185	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.017	-0.004	53.446	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	227	ARG	1	0.812	0.912	46.845	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.055	0.040	50.839	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.776	-0.885	49.479	0.014	0.014	0.000	0.000	0.000	0.000
217	A	230	GLU	-1	-0.960	-0.979	50.551	0.004	0.004	0.000	0.000	0.000	0.000
218	A	231	VAL	0	0.016	-0.006	50.519	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.757	-0.821	44.707	0.007	0.007	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.020	-0.023	48.119	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.773	-0.837	49.586	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.050	0.032	48.020	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	236	VAL	0	0.017	0.003	44.536	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.021	-0.010	46.859	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	ARG	1	0.770	0.845	49.711	0.004	0.004	0.000	0.000	0.000	0.000
226	A	239	ALA	0	0.048	0.014	44.863	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.010	-0.013	45.107	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	THR	0	-0.079	-0.039	46.855	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.006	-0.003	47.232	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.019	0.012	43.845	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.034	-0.018	45.744	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.055	-0.015	47.848	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	246	ALA	0	0.021	0.026	45.830	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.050	-0.013	45.335	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	248	CYS	0	-0.034	-0.003	40.211	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	249	PRO	0	-0.077	-0.028	37.392	0.003	0.003	0.000	0.000	0.000	0.000
237	A	250	LEU	0	0.020	0.009	39.141	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	TYR	0	-0.056	-0.061	32.503	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	252	ILE	0	0.012	0.000	37.898	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.045	-0.033	35.387	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.875	0.943	37.050	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.022	-0.003	38.843	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	MET	0	-0.011	0.009	40.876	0.003	0.003	0.000	0.000	0.000	0.000
244	A	257	SER	0	0.008	-0.025	43.260	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.842	0.902	45.825	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	259	SER	0	0.045	0.014	47.783	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	260	SER	0	-0.036	-0.049	45.042	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	261	ALA	0	0.047	0.020	43.799	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.851	-0.914	44.845	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	263	VAL	0	-0.031	-0.015	47.633	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	264	ILE	0	-0.004	-0.002	41.401	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	265	ALA	0	0.032	0.023	44.598	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	266	GLN	0	-0.014	-0.021	45.540	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	267	ALA	0	-0.031	-0.003	45.900	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.915	0.955	39.794	0.019	0.019	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.843	0.914	44.743	0.010	0.010	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.875	0.946	47.591	0.015	0.015	0.000	0.000	0.000	0.000
258	A	271	GLY	0	-0.004	0.012	45.539	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	THR	0	0.001	-0.012	43.778	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.058	-0.030	38.380	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	VAL	0	0.023	0.013	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	TYR	0	-0.048	-0.022	34.928	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.040	0.021	37.755	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.737	-0.841	33.416	0.000	0.000	0.000	0.000	0.000	0.000
265	A	278	PRO	0	0.007	0.029	36.205	0.003	0.003	0.000	0.000	0.000	0.000
266	A	279	ILE	0	0.019	0.003	34.532	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	THR	0	0.009	-0.018	32.592	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	281	ALA	0	0.025	0.014	35.430	0.001	0.001	0.000	0.000	0.000	0.000
269	A	282	SER	0	-0.005	-0.013	38.747	0.001	0.001	0.000	0.000	0.000	0.000
270	A	283	LEU	0	-0.019	-0.016	35.576	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	284	GLY	0	0.026	0.007	38.807	0.001	0.001	0.000	0.000	0.000	0.000
272	A	285	THR	0	-0.058	-0.022	39.628	0.001	0.001	0.000	0.000	0.000	0.000
273	A	286	ASP	-1	-0.799	-0.871	42.797	0.032	0.032	0.000	0.000	0.000	0.000
274	A	287	GLY	0	0.038	-0.004	45.807	0.003	0.003	0.000	0.000	0.000	0.000
275	A	288	SER	0	-0.092	-0.077	47.924	0.000	0.000	0.000	0.000	0.000	0.000
276	A	289	HIS	0	0.011	0.002	46.622	0.002	0.002	0.000	0.000	0.000	0.000
277	A	290	TYR	0	-0.011	-0.024	45.028	0.001	0.001	0.000	0.000	0.000	0.000
278	A	291	TRP	0	0.008	0.005	50.235	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.068	-0.021	50.350	0.001	0.001	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.942	0.954	52.354	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	294	ASN	0	-0.043	-0.015	48.269	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	TRP	0	0.111	0.051	47.672	0.002	0.002	0.000	0.000	0.000	0.000
283	A	296	ALA	0	0.045	0.018	46.393	0.000	0.000	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.861	0.936	45.652	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	298	ALA	0	0.011	0.005	45.841	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	ALA	0	0.027	0.005	46.674	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.013	-0.005	41.837	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	PHE	0	0.008	0.002	41.819	0.002	0.002	0.000	0.000	0.000	0.000
289	A	302	VAL	0	-0.029	0.021	43.877	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	303	THR	0	0.027	0.012	39.924	0.002	0.002	0.000	0.000	0.000	0.000
291	A	304	SER	0	-0.020	0.013	42.222	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	305	PRO	0	0.023	-0.018	41.700	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	PRO	0	0.022	0.029	43.434	0.002	0.002	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.007	-0.009	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	SER	0	0.014	-0.034	45.167	0.000	0.000	0.000	0.000	0.000	0.000
296	A	309	PRO	0	0.026	0.005	48.040	0.002	0.002	0.000	0.000	0.000	0.000
297	A	310	ASP	-1	-0.788	-0.831	50.437	0.019	0.019	0.000	0.000	0.000	0.000
298	A	311	PRO	0	0.042	0.016	48.777	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	THR	0	-0.086	-0.072	48.158	0.000	0.000	0.000	0.000	0.000	0.000
300	A	313	THR	0	-0.015	-0.015	44.687	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	314	PRO	0	0.060	0.044	42.075	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.833	-0.893	42.517	0.029	0.029	0.000	0.000	0.000	0.000
303	A	316	PHE	0	-0.034	0.005	44.174	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	317	LEU	0	0.007	0.001	41.008	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	318	ASN	0	0.015	-0.017	38.205	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	319	SER	0	-0.038	-0.014	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	LEU	0	0.016	-0.004	42.123	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	321	LEU	0	-0.053	-0.020	34.730	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	322	SER	0	-0.008	-0.020	37.443	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	323	CYS	0	-0.087	-0.022	38.761	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	324	GLY	0	-0.003	0.009	37.807	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	325	ASP	-1	-0.852	-0.926	38.822	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.029	-0.005	38.193	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	GLN	0	-0.047	-0.035	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	VAL	0	0.000	0.004	30.770	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	329	THR	0	0.053	0.017	30.842	0.006	0.006	0.000	0.000	0.000	0.000
317	A	330	GLY	0	-0.001	0.002	30.175	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	331	SER	0	-0.048	-0.064	29.937	0.003	0.003	0.000	0.000	0.000	0.000
319	A	332	ALA	0	-0.044	-0.027	32.377	0.000	0.000	0.000	0.000	0.000	0.000
320	A	333	HIS	0	-0.040	-0.018	30.571	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	334	CYS	0	-0.009	-0.001	32.394	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.024	-0.020	33.206	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	336	PHE	0	0.076	0.040	35.924	0.002	0.002	0.000	0.000	0.000	0.000
324	A	337	ASN	0	0.024	0.018	38.399	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	338	THR	0	0.020	-0.034	39.929	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.038	-0.017	43.070	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	340	GLN	0	0.033	0.002	37.890	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	341	LYS	1	0.822	0.911	41.174	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	342	ALA	0	-0.037	-0.030	44.784	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	343	VAL	0	-0.010	0.000	45.839	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	GLY	0	0.048	0.019	48.393	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	345	LYS	1	0.758	0.847	50.157	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	346	ASP	-1	-0.871	-0.914	52.087	0.032	0.032	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.019	0.014	53.355	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	PHE	0	0.053	0.035	50.936	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	THR	0	-0.044	-0.040	49.530	0.001	0.001	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.006	0.000	48.968	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	351	ILE	0	-0.077	-0.012	45.180	0.003	0.003	0.000	0.000	0.000	0.000
339	A	352	PRO	0	0.002	0.035	41.494	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	353	GLU	-1	-0.795	-0.884	42.265	0.025	0.025	0.000	0.000	0.000	0.000
341	A	354	GLY	0	-0.008	-0.020	38.578	0.000	0.000	0.000	0.000	0.000	0.000
342	A	355	THR	0	-0.017	0.000	37.362	0.001	0.001	0.000	0.000	0.000	0.000
343	A	356	ASN	0	-0.018	-0.022	34.063	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	357	GLY	0	0.051	0.005	32.814	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	358	THR	0	-0.041	-0.034	27.474	0.000	0.000	0.000	0.000	0.000	0.000
346	A	359	GLU	-1	-0.843	-0.888	27.806	0.149	0.149	0.000	0.000	0.000	0.000
347	A	360	GLU	-1	-0.764	-0.881	28.890	0.091	0.091	0.000	0.000	0.000	0.000
348	A	361	ARG	1	0.849	0.931	25.859	-0.042	-0.042	0.000	0.000	0.000	0.000
349	A	362	MET	0	-0.016	-0.001	24.557	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	363	SER	0	0.016	-0.025	29.457	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	364	VAL	0	0.033	0.013	31.432	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.018	-0.003	31.192	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	366	TRP	0	-0.003	-0.007	30.165	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.846	-0.920	33.500	0.056	0.056	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.900	0.930	36.576	-0.042	-0.042	0.000	0.000	0.000	0.000
356	A	369	ALA	0	-0.046	-0.008	36.019	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	370	VAL	0	-0.016	0.003	32.814	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	371	VAL	0	-0.050	-0.015	36.018	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	372	THR	0	-0.085	-0.061	38.182	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	373	GLY	0	-0.016	0.000	39.552	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	374	LYS	1	0.801	0.914	39.874	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	375	MET	0	-0.029	-0.008	34.584	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	376	ASP	-1	-0.807	-0.901	33.404	0.008	0.008	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.712	-0.854	29.474	0.036	0.036	0.000	0.000	0.000	0.000
365	A	378	ASN	0	-0.061	-0.043	28.208	0.003	0.003	0.000	0.000	0.000	0.000
366	A	379	GLN	0	0.043	0.015	29.709	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	380	PHE	0	0.045	0.019	27.436	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	381	VAL	0	-0.006	0.029	24.874	0.000	0.000	0.000	0.000	0.000	0.000
369	A	382	ALA	0	-0.015	-0.011	27.232	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	383	VAL	0	-0.003	0.004	29.393	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	384	THR	0	-0.020	-0.001	26.982	0.002	0.002	0.000	0.000	0.000	0.000
372	A	385	SER	0	0.026	0.015	23.285	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	THR	0	-0.003	-0.014	24.826	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	387	ASN	0	-0.073	-0.053	26.180	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	388	ALA	0	0.025	0.014	26.586	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	389	ALA	0	0.028	0.013	23.396	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	390	LYS	1	0.822	0.925	25.167	0.056	0.056	0.000	0.000	0.000	0.000
378	A	391	VAL	0	-0.043	-0.017	27.888	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.018	0.000	26.725	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	ASN	0	-0.079	-0.037	26.085	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	394	LEU	0	0.033	0.010	20.676	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	395	TYR	0	-0.022	0.027	21.307	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	396	PRO	0	-0.021	-0.027	20.013	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	397	ARG	1	0.847	0.913	14.336	0.304	0.304	0.000	0.000	0.000	0.000
385	A	398	LYS	1	0.823	0.862	15.118	0.128	0.128	0.000	0.000	0.000	0.000
386	A	399	GLY	0	0.055	0.014	19.538	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	400	ARG	1	0.788	0.876	20.091	0.112	0.112	0.000	0.000	0.000	0.000
388	A	401	ILE	0	0.044	0.039	16.810	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	402	ALA	0	-0.003	-0.017	17.111	0.018	0.018	0.000	0.000	0.000	0.000
390	A	403	VAL	0	0.007	-0.004	13.643	-0.032	-0.032	0.000	0.000	0.000	0.000
391	A	404	GLY	0	-0.030	-0.013	13.298	0.016	0.016	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.062	-0.031	14.188	-0.032	-0.032	0.000	0.000	0.000	0.000
393	A	406	ASP	-1	-0.748	-0.864	12.479	-0.438	-0.438	0.000	0.000	0.000	0.000
394	A	407	ALA	0	-0.051	-0.009	10.174	0.073	0.073	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.790	-0.891	12.243	0.077	0.077	0.000	0.000	0.000	0.000
396	A	409	LEU	0	-0.049	-0.031	14.034	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	410	VAL	0	0.031	0.015	17.122	0.045	0.045	0.000	0.000	0.000	0.000
398	A	411	ILE	0	-0.024	0.001	17.894	-0.025	-0.025	0.000	0.000	0.000	0.000
399	A	412	TRP	0	0.007	-0.005	21.453	0.016	0.016	0.000	0.000	0.000	0.000
400	A	413	ASP	-1	-0.819	-0.909	25.130	0.127	0.127	0.000	0.000	0.000	0.000
401	A	414	PRO	0	-0.009	-0.007	28.206	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	415	ASP	-1	-0.858	-0.925	31.204	0.075	0.075	0.000	0.000	0.000	0.000
403	A	416	SER	0	-0.076	-0.012	30.883	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	417	VAL	0	0.024	0.000	33.146	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.886	0.936	28.627	-0.150	-0.150	0.000	0.000	0.000	0.000
406	A	419	THR	0	-0.002	-0.014	35.250	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	420	ILE	0	-0.035	-0.006	34.639	0.008	0.008	0.000	0.000	0.000	0.000
408	A	421	SER	0	-0.062	-0.083	35.831	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	422	ALA	0	0.021	-0.004	35.894	0.006	0.006	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.850	0.927	36.416	-0.087	-0.087	0.000	0.000	0.000	0.000
411	A	424	THR	0	-0.014	-0.017	32.728	0.004	0.004	0.000	0.000	0.000	0.000
412	A	425	HIS	0	-0.033	0.040	31.470	0.007	0.007	0.000	0.000	0.000	0.000
413	A	426	ASN	0	-0.047	-0.055	26.780	0.016	0.016	0.000	0.000	0.000	0.000
414	A	427	SER	0	0.008	-0.023	29.382	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	428	SER	0	-0.046	-0.013	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	429	LEU	0	-0.019	-0.004	34.613	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	430	GLU	-1	-0.789	-0.873	37.217	0.078	0.078	0.000	0.000	0.000	0.000
418	A	431	TYR	0	-0.020	-0.013	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	432	ASN	0	0.042	-0.005	34.985	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.010	-0.007	38.339	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	434	PHE	0	-0.028	-0.023	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	435	GLU	-1	-0.826	-0.877	39.637	0.086	0.086	0.000	0.000	0.000	0.000
423	A	436	GLY	0	-0.054	-0.022	40.564	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	437	MET	0	-0.038	-0.005	38.728	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	438	GLU	-1	-0.882	-0.921	38.838	0.088	0.088	0.000	0.000	0.000	0.000
426	A	439	CYS	0	-0.036	-0.008	34.770	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.832	0.889	34.956	-0.062	-0.062	0.000	0.000	0.000	0.000
428	A	441	GLY	0	-0.004	0.007	31.257	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	442	SER	0	-0.032	-0.009	28.533	0.007	0.007	0.000	0.000	0.000	0.000
430	A	443	PRO	0	0.036	0.030	22.964	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	444	LEU	0	-0.064	-0.025	23.152	0.009	0.009	0.000	0.000	0.000	0.000
432	A	445	VAL	0	-0.020	-0.018	17.068	0.029	0.029	0.000	0.000	0.000	0.000
433	A	446	VAL	0	-0.003	0.014	17.814	-0.045	-0.045	0.000	0.000	0.000	0.000
434	A	447	ILE	0	-0.048	-0.024	12.064	0.074	0.074	0.000	0.000	0.000	0.000
435	A	448	SER	0	0.040	0.015	13.466	-0.097	-0.097	0.000	0.000	0.000	0.000
436	A	449	GLN	0	-0.030	-0.024	9.677	0.037	0.037	0.000	0.000	0.000	0.000
437	A	450	GLY	0	-0.001	-0.012	8.255	-0.059	-0.059	0.000	0.000	0.000	0.000
438	A	451	LYS	1	0.804	0.895	6.153	-2.423	-2.423	0.000	0.000	0.000	0.000
439	A	452	ILE	0	-0.028	-0.015	10.224	-0.155	-0.155	0.000	0.000	0.000	0.000
440	A	453	VAL	0	0.011	0.011	13.438	0.060	0.060	0.000	0.000	0.000	0.000
441	A	454	LEU	0	-0.018	0.004	16.101	-0.042	-0.042	0.000	0.000	0.000	0.000
442	A	455	GLU	-1	-0.815	-0.921	16.168	0.644	0.644	0.000	0.000	0.000	0.000
443	A	456	ASP	-1	-0.899	-0.939	19.829	0.358	0.358	0.000	0.000	0.000	0.000
444	A	457	GLY	0	-0.045	-0.022	22.987	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	458	THR	0	-0.058	-0.023	21.201	-0.023	-0.023	0.000	0.000	0.000	0.000
446	A	459	LEU	0	0.005	-0.006	20.365	0.028	0.028	0.000	0.000	0.000	0.000
447	A	460	HIS	0	-0.054	-0.030	15.917	0.031	0.031	0.000	0.000	0.000	0.000
448	A	461	VAL	0	0.023	0.010	15.728	0.057	0.057	0.000	0.000	0.000	0.000
449	A	462	THR	0	-0.035	-0.025	13.527	0.075	0.075	0.000	0.000	0.000	0.000
450	A	463	GLU	-1	-0.889	-0.939	16.169	0.187	0.187	0.000	0.000	0.000	0.000
451	A	464	GLY	0	0.025	0.025	17.682	0.029	0.029	0.000	0.000	0.000	0.000
452	A	465	SER	0	-0.094	-0.051	12.878	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	466	GLY	0	-0.050	-0.005	13.619	-0.033	-0.033	0.000	0.000	0.000	0.000
454	A	467	ARG	1	0.839	0.888	11.110	0.252	0.252	0.000	0.000	0.000	0.000
455	A	468	TYR	0	0.015	0.003	15.994	0.002	0.002	0.000	0.000	0.000	0.000
456	A	469	ILE	0	-0.106	-0.058	15.897	-0.050	-0.050	0.000	0.000	0.000	0.000
457	A	470	PRO	0	-0.012	0.011	18.987	0.016	0.016	0.000	0.000	0.000	0.000
458	A	471	ARG	1	0.811	0.893	21.998	0.048	0.048	0.000	0.000	0.000	0.000
459	A	472	LYS	1	0.965	0.987	22.486	0.232	0.232	0.000	0.000	0.000	0.000
460	A	473	PRO	0	0.088	0.057	26.730	0.005	0.005	0.000	0.000	0.000	0.000
461	A	474	PHE	0	-0.091	-0.042	30.064	-0.009	-0.009	0.000	0.000	0.000	0.000
462	A	475	PRO	0	0.060	0.047	29.058	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	476	ASP	-1	-0.779	-0.886	30.233	-0.108	-0.108	0.000	0.000	0.000	0.000
464	A	477	PHE	0	-0.025	-0.010	30.632	0.007	0.007	0.000	0.000	0.000	0.000
465	A	478	VAL	0	0.010	0.024	32.493	0.008	0.008	0.000	0.000	0.000	0.000
466	A	479	TYR	0	0.059	-0.013	34.168	0.003	0.003	0.000	0.000	0.000	0.000
467	A	480	LYS	1	0.804	0.906	32.345	0.114	0.114	0.000	0.000	0.000	0.000
468	A	481	ARG	1	0.862	0.915	36.312	0.057	0.057	0.000	0.000	0.000	0.000
469	A	482	ILE	0	0.043	0.020	38.540	0.003	0.003	0.000	0.000	0.000	0.000
470	A	483	LYS	1	0.925	0.974	35.251	0.090	0.090	0.000	0.000	0.000	0.000
471	A	484	ALA	0	-0.047	-0.021	41.003	0.001	0.001	0.000	0.000	0.000	0.000
472	A	485	ARG	1	0.874	0.926	43.427	0.044	0.044	0.000	0.000	0.000	0.000
473	A	486	SER	0	0.009	0.008	43.503	0.001	0.001	0.000	0.000	0.000	0.000
474	A	487	ARG	1	0.922	0.963	40.986	0.069	0.069	0.000	0.000	0.000	0.000
475	A	488	LEU	0	-0.050	-0.010	46.536	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	ALA	0	-0.036	-0.021	49.628	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	GLU	-1	-0.904	-0.944	52.138	-0.041	-0.041	0.000	0.000	0.000	0.000
478	A	491	LEU	0	-0.003	-0.004	53.669	0.001	0.001	0.000	0.000	0.000	0.000
479	A	492	ARG	1	0.973	0.983	56.732	0.037	0.037	0.000	0.000	0.000	0.000
480	A	493	GLY	0	0.008	0.015	59.928	0.001	0.001	0.000	0.000	0.000	0.000
481	A	494	VAL	0	-0.017	-0.023	63.342	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	495	PRO	0	-0.002	-0.011	65.881	0.001	0.001	0.000	0.000	0.000	0.000
483	A	496	ARG	1	0.938	0.979	68.027	0.022	0.022	0.000	0.000	0.000	0.000
484	A	497	GLY	0	0.050	0.022	71.824	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	LEU	0	-0.050	-0.020	72.601	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	TYR	0	-0.073	-0.051	75.189	0.000	0.000	0.000	0.000	0.000	0.000
487	A	500	ASP	-1	-0.893	-0.951	77.533	-0.017	-0.017	0.000	0.000	0.000	0.000
488	A	501	GLY	0	-0.011	0.011	80.995	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	PRO	0	-0.007	-0.013	82.147	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	VAL	0	0.005	0.010	78.779	0.000	0.000	0.000	0.000	0.000	0.000
491	A	504	CYS	0	-0.082	-0.033	80.987	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	GLU	-1	-0.868	-0.936	81.373	-0.012	-0.012	0.000	0.000	0.000	0.000
493	A	506	VAL	0	-0.022	-0.004	79.115	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)