FMO DATABASE

FMODB ID: 766VK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9693423.873471
FMO2-HF: Nuclear repulsion	9503023.146998
FMO2-HF: Total energy	-190400.726473
FMO2-MP2: Total energy	-190953.200119

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.
-15.414	-8.167	3.146	-4.087	-6.305	-0.019

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 : 0.017 / 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	A	16	ARG	1	0.808	0.901	2.770	-6.732	-3.936	0.431	-1.230	-1.997	0.006
4	A	17	LEU	0	0.016	0.013	5.101	0.140	0.275	-0.001	-0.015	-0.120	0.000
5	A	18	LEU	0	-0.012	-0.012	8.686	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	19	ILE	0	0.014	0.017	11.670	0.046	0.046	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.802	0.883	15.064	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.069	0.044	17.879	0.000	0.000	0.000	0.000	0.000	0.000
9	A	22	GLY	0	-0.017	-0.005	21.005	0.006	0.006	0.000	0.000	0.000	0.000
10	A	23	LYS	1	0.796	0.880	22.105	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	24	ILE	0	0.010	0.011	18.713	0.000	0.000	0.000	0.000	0.000	0.000
12	A	25	VAL	0	-0.011	-0.006	22.282	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	26	ASN	0	0.011	0.005	21.242	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.792	-0.887	24.677	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	28	ASP	-1	-0.820	-0.874	26.363	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	29	GLN	0	-0.061	-0.036	26.391	0.008	0.008	0.000	0.000	0.000	0.000
17	A	30	SER	0	0.009	-0.023	26.313	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	31	PHE	0	-0.057	-0.017	20.977	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	TYR	0	0.000	-0.005	23.763	0.001	0.001	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.021	-0.010	19.336	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.767	-0.861	15.989	0.136	0.136	0.000	0.000	0.000	0.000
22	A	35	ILE	0	0.021	-0.016	12.726	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	36	TYR	0	-0.031	-0.021	5.423	0.250	0.250	0.000	0.000	0.000	0.000
24	A	37	MET	0	-0.011	-0.006	8.006	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.736	-0.830	2.374	0.037	0.377	0.945	-0.413	-0.871	0.000
26	A	39	ASP	-1	-0.856	-0.935	2.753	-11.692	-7.829	1.765	-2.407	-3.220	-0.025
27	A	40	GLY	0	0.040	0.034	3.837	1.110	1.223	0.006	-0.022	-0.097	0.000
28	A	41	LEU	0	-0.062	-0.022	6.959	0.403	0.403	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.022	0.008	8.266	-0.108	-0.108	0.000	0.000	0.000	0.000
30	A	43	LYS	1	0.748	0.843	5.097	2.478	2.478	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.061	-0.045	9.949	0.061	0.061	0.000	0.000	0.000	0.000
32	A	45	ILE	0	0.016	0.019	12.886	0.021	0.021	0.000	0.000	0.000	0.000
33	A	46	GLY	0	-0.007	-0.001	16.100	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	47	GLU	-1	-0.843	-0.930	18.590	0.073	0.073	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.115	-0.054	19.539	0.002	0.002	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.021	0.014	13.583	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	50	ILE	0	0.002	0.006	14.486	0.045	0.045	0.000	0.000	0.000	0.000
38	A	51	VAL	0	0.008	0.007	10.498	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.019	-0.005	7.229	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.020	0.004	10.118	0.029	0.029	0.000	0.000	0.000	0.000
41	A	54	GLY	0	-0.030	-0.028	9.212	0.194	0.194	0.000	0.000	0.000	0.000
42	A	55	VAL	0	-0.019	0.008	7.165	0.235	0.235	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.864	0.926	9.050	-0.881	-0.881	0.000	0.000	0.000	0.000
44	A	57	THR	0	-0.005	-0.019	11.166	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	58	ILE	0	-0.010	0.000	13.898	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.835	-0.929	16.722	0.149	0.149	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.028	0.008	19.850	0.002	0.002	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.022	-0.009	21.490	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	62	SER	0	-0.014	-0.012	24.409	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	63	ARG	1	0.872	0.943	24.263	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	64	MET	0	-0.012	0.014	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	65	VAL	0	-0.004	0.000	18.202	0.017	0.017	0.000	0.000	0.000	0.000
53	A	66	ILE	0	0.024	0.014	21.329	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	67	PRO	0	-0.036	-0.023	19.233	0.004	0.004	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.009	0.014	18.561	0.019	0.019	0.000	0.000	0.000	0.000
56	A	69	GLY	0	-0.032	-0.027	19.761	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	70	ILE	0	-0.067	-0.053	21.598	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.752	-0.826	23.796	0.017	0.017	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.012	-0.018	26.461	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	73	HIS	0	-0.073	-0.043	28.501	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	74	THR	0	0.025	0.009	26.579	0.003	0.003	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.812	0.855	29.573	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	76	PHE	0	0.030	0.020	24.948	0.004	0.004	0.000	0.000	0.000	0.000
64	A	77	GLN	0	-0.004	-0.004	28.350	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	MET	0	0.026	0.033	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	79	PRO	0	0.006	-0.007	33.944	0.003	0.003	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.806	-0.915	37.171	0.014	0.014	0.000	0.000	0.000	0.000
68	A	81	GLN	0	-0.093	-0.058	40.627	0.002	0.002	0.000	0.000	0.000	0.000
69	A	82	GLY	0	-0.022	0.004	41.831	0.000	0.000	0.000	0.000	0.000	0.000
70	A	83	MET	0	-0.066	-0.010	40.231	0.004	0.004	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.039	-0.034	33.848	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.051	-0.022	33.226	0.004	0.004	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.002	-0.017	33.533	0.003	0.003	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.781	-0.832	29.409	0.082	0.082	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.744	-0.869	27.048	0.096	0.096	0.000	0.000	0.000	0.000
76	A	89	PHE	0	0.032	0.004	23.841	0.004	0.004	0.000	0.000	0.000	0.000
77	A	90	PHE	0	0.005	0.038	20.830	0.009	0.009	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.004	-0.005	23.556	0.019	0.019	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.062	0.019	26.224	0.002	0.002	0.000	0.000	0.000	0.000
80	A	93	THR	0	-0.006	-0.024	20.935	0.005	0.005	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.859	0.922	21.706	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.001	-0.001	22.697	0.005	0.005	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.002	0.000	23.116	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.015	-0.010	17.599	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.018	-0.004	21.379	0.005	0.005	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.038	0.025	24.048	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.071	-0.032	21.911	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	101	THR	0	-0.007	-0.016	21.905	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.021	-0.019	16.812	0.019	0.019	0.000	0.000	0.000	0.000
90	A	103	MET	0	-0.076	-0.012	17.859	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	104	ILE	0	0.025	0.016	20.251	0.005	0.005	0.000	0.000	0.000	0.000
92	A	105	ILE	0	-0.051	-0.033	23.083	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.693	-0.817	25.807	0.021	0.021	0.000	0.000	0.000	0.000
94	A	107	HIS	1	0.760	0.867	27.906	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	VAL	0	0.012	0.028	29.656	0.004	0.004	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.004	-0.007	31.989	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	PRO	0	0.020	0.026	35.648	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.758	-0.829	37.664	0.004	0.004	0.000	0.000	0.000	0.000
99	A	112	PRO	0	0.029	0.018	41.097	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	113	GLY	0	-0.015	0.007	44.160	0.002	0.002	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.145	-0.088	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	SER	0	-0.054	-0.050	36.997	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.037	-0.003	35.235	0.002	0.002	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.027	-0.020	31.546	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.006	0.007	32.160	0.001	0.001	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.033	0.024	33.011	0.004	0.004	0.000	0.000	0.000	0.000
107	A	120	PHE	0	-0.008	-0.020	25.608	0.004	0.004	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.881	-0.953	27.967	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	122	GLN	0	-0.089	-0.040	28.030	0.005	0.005	0.000	0.000	0.000	0.000
110	A	123	TRP	0	0.043	0.003	27.926	0.008	0.008	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.808	0.901	21.090	0.057	0.057	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.920	-0.939	23.746	0.031	0.031	0.000	0.000	0.000	0.000
113	A	126	TRP	0	-0.021	-0.003	24.579	0.014	0.014	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.027	0.020	23.017	0.015	0.015	0.000	0.000	0.000	0.000
115	A	128	ASP	-1	-0.765	-0.859	19.662	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.104	-0.062	19.256	0.028	0.028	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.838	0.882	21.423	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	131	SER	0	-0.029	-0.015	18.910	0.025	0.025	0.000	0.000	0.000	0.000
119	A	132	CYS	0	-0.046	-0.016	17.449	0.034	0.034	0.000	0.000	0.000	0.000
120	A	133	CYS	0	-0.040	-0.021	15.818	0.029	0.029	0.000	0.000	0.000	0.000
121	A	134	ASP	-1	-0.719	-0.799	14.174	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	135	TYR	0	-0.017	-0.046	16.835	0.008	0.008	0.000	0.000	0.000	0.000
123	A	136	SER	0	-0.001	-0.027	20.290	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.009	0.013	23.074	0.014	0.014	0.000	0.000	0.000	0.000
125	A	138	HIS	0	0.000	0.039	26.723	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.002	-0.009	30.126	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	ASP	-1	-0.731	-0.826	32.913	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	141	ILE	0	-0.047	-0.031	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.011	-0.016	39.319	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.769	-0.877	41.908	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	144	TRP	0	-0.056	-0.055	41.556	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	145	HIS	1	0.823	0.888	44.491	0.023	0.023	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.885	0.924	45.178	0.035	0.035	0.000	0.000	0.000	0.000
134	A	147	GLY	0	-0.003	0.013	43.144	0.002	0.002	0.000	0.000	0.000	0.000
135	A	148	ILE	0	0.040	0.019	40.197	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	149	GLN	0	-0.011	-0.022	39.588	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.794	-0.890	39.046	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	151	GLU	-1	-0.770	-0.848	36.669	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	152	MET	0	-0.026	-0.001	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	GLU	-1	-0.878	-0.941	34.265	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.014	-0.005	33.402	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.020	0.009	30.215	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.053	-0.016	29.406	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.722	0.838	28.914	0.076	0.076	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.837	-0.900	28.156	-0.101	-0.101	0.000	0.000	0.000	0.000
146	A	159	HIS	0	0.025	0.019	25.895	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	160	GLY	0	-0.017	0.011	24.664	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	VAL	0	0.053	0.043	25.551	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.055	-0.063	26.947	0.004	0.004	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.035	-0.050	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.063	0.033	31.940	0.001	0.001	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.052	-0.006	34.779	0.000	0.000	0.000	0.000	0.000	0.000
153	A	166	VAL	0	0.028	0.019	37.169	0.001	0.001	0.000	0.000	0.000	0.000
154	A	167	TYR	0	0.000	-0.026	37.932	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.066	-0.007	43.351	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	169	ALA	0	0.045	0.013	45.878	0.001	0.001	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.024	0.007	42.825	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.908	0.946	47.578	0.002	0.002	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.951	-0.971	50.626	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.747	0.842	41.944	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	174	PHE	0	-0.023	-0.031	40.976	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	175	GLN	0	-0.083	-0.024	45.107	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.020	0.001	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	THR	0	0.005	-0.028	47.634	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.789	-0.904	49.382	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	179	CYS	0	-0.032	-0.014	49.788	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	GLN	0	0.104	0.073	47.275	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	ILE	0	0.021	0.021	44.681	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	TYR	0	-0.017	-0.022	45.116	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.915	-0.938	46.146	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	184	VAL	0	0.026	0.017	40.597	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	185	LEU	0	0.016	-0.017	41.305	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	186	SER	0	-0.038	-0.026	41.638	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	187	VAL	0	0.027	0.015	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.005	-0.009	36.416	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.749	0.845	37.152	0.040	0.040	0.000	0.000	0.000	0.000
177	A	190	ASP	-1	-0.864	-0.896	38.353	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.041	-0.017	34.975	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	192	GLY	0	-0.007	-0.025	34.006	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.009	0.009	32.668	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.043	-0.025	32.073	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.045	0.023	34.673	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	GLN	0	0.011	-0.009	32.363	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.004	-0.002	37.062	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	HIS	0	0.018	0.031	39.723	0.001	0.001	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.023	-0.025	41.298	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	GLU	-1	-0.707	-0.870	44.392	0.004	0.004	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.055	-0.038	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	GLY	0	0.062	0.021	50.083	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.837	-0.889	50.882	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.028	-0.021	54.526	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	ILE	0	0.008	0.007	49.212	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.000	0.008	53.422	0.001	0.001	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.899	-0.953	54.817	0.000	0.000	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.855	-0.914	56.241	0.005	0.005	0.000	0.000	0.000	0.000
196	A	209	GLN	0	0.009	-0.010	51.462	0.002	0.002	0.000	0.000	0.000	0.000
197	A	210	GLN	0	-0.074	-0.034	55.797	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	ARG	1	0.854	0.909	58.882	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.032	-0.023	56.539	0.001	0.001	0.000	0.000	0.000	0.000
200	A	213	LEU	0	-0.001	0.006	55.375	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	ASP	-1	-0.880	-0.921	59.333	0.007	0.007	0.000	0.000	0.000	0.000
202	A	215	LEU	0	-0.132	-0.070	62.275	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	GLY	0	-0.042	-0.012	62.162	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.080	-0.029	57.067	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	THR	0	0.033	0.004	56.295	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.030	0.031	53.466	0.001	0.001	0.000	0.000	0.000	0.000
207	A	220	PRO	0	0.002	-0.021	48.889	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.873	-0.941	50.873	0.017	0.017	0.000	0.000	0.000	0.000
209	A	222	GLY	0	0.036	0.009	53.425	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	HIS	0	-0.046	-0.007	45.938	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	224	VAL	0	-0.004	-0.012	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.070	-0.039	51.130	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.018	-0.004	53.364	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	227	ARG	1	0.803	0.900	46.555	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.042	0.032	50.402	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.779	-0.897	48.910	0.005	0.005	0.000	0.000	0.000	0.000
217	A	230	GLU	-1	-0.946	-0.972	50.024	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	231	VAL	0	0.010	-0.004	49.829	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.746	-0.800	44.069	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.013	-0.019	47.714	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.780	-0.842	49.266	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.054	0.033	47.476	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	236	VAL	0	0.015	-0.002	44.223	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.013	-0.005	46.562	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	238	ARG	1	0.765	0.844	49.483	0.010	0.010	0.000	0.000	0.000	0.000
226	A	239	ALA	0	0.059	0.024	44.452	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	ILE	0	0.000	-0.012	44.784	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	THR	0	-0.076	-0.036	46.466	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.004	-0.006	46.729	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.016	0.010	43.322	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.075	-0.044	45.158	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.034	-0.011	47.299	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	246	ALA	0	0.034	0.039	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.063	-0.022	44.793	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	248	CYS	0	-0.030	0.001	39.857	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	249	PRO	0	-0.072	-0.027	36.713	0.002	0.002	0.000	0.000	0.000	0.000
237	A	250	LEU	0	0.018	0.010	38.514	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	TYR	0	-0.049	-0.060	32.134	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	252	ILE	0	0.013	0.003	37.582	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.056	-0.051	35.183	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.845	0.926	36.696	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.020	-0.011	38.467	0.001	0.001	0.000	0.000	0.000	0.000
243	A	256	MET	0	-0.008	0.008	40.592	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	SER	0	0.019	-0.022	43.068	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.825	0.893	45.616	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	259	SER	0	0.014	0.007	47.749	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	SER	0	-0.040	-0.054	44.503	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	261	ALA	0	0.051	0.022	43.448	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.835	-0.903	44.531	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	263	VAL	0	-0.034	-0.018	47.634	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	264	ILE	0	0.012	0.005	41.082	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	265	ALA	0	0.039	0.026	44.354	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	266	GLN	0	-0.048	-0.041	45.267	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	267	ALA	0	-0.020	0.012	45.479	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.878	0.940	39.271	0.025	0.025	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.864	0.922	44.181	0.014	0.014	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.871	0.943	47.233	0.019	0.019	0.000	0.000	0.000	0.000
258	A	271	GLY	0	-0.007	0.011	44.903	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	THR	0	0.020	0.006	43.489	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.065	-0.029	38.150	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	VAL	0	0.019	0.009	39.946	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	TYR	0	-0.044	-0.022	34.429	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.024	0.008	37.363	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.744	-0.844	32.917	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	278	PRO	0	0.011	0.033	35.816	0.002	0.002	0.000	0.000	0.000	0.000
266	A	279	ILE	0	0.004	-0.006	34.262	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	280	THR	0	0.001	-0.026	32.235	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	281	ALA	0	0.029	0.020	35.123	0.002	0.002	0.000	0.000	0.000	0.000
269	A	282	SER	0	0.017	-0.009	38.437	0.001	0.001	0.000	0.000	0.000	0.000
270	A	283	LEU	0	-0.028	-0.019	35.106	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	284	GLY	0	0.031	0.010	38.562	0.001	0.001	0.000	0.000	0.000	0.000
272	A	285	THR	0	-0.061	-0.024	39.404	0.001	0.001	0.000	0.000	0.000	0.000
273	A	286	ASP	-1	-0.767	-0.854	42.460	0.020	0.020	0.000	0.000	0.000	0.000
274	A	287	GLY	0	0.064	0.023	45.705	0.002	0.002	0.000	0.000	0.000	0.000
275	A	288	SER	0	-0.111	-0.088	48.077	0.001	0.001	0.000	0.000	0.000	0.000
276	A	289	HIS	0	0.000	-0.006	46.649	0.002	0.002	0.000	0.000	0.000	0.000
277	A	290	TYR	0	0.002	-0.009	44.659	0.001	0.001	0.000	0.000	0.000	0.000
278	A	291	TRP	0	0.007	0.005	49.969	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.086	-0.043	49.990	0.001	0.001	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.937	0.949	51.955	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	294	ASN	0	-0.039	-0.004	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	TRP	0	0.115	0.057	47.777	0.001	0.001	0.000	0.000	0.000	0.000
283	A	296	ALA	0	0.038	0.028	46.119	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.866	0.928	45.216	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	298	ALA	0	-0.002	0.001	45.635	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	ALA	0	0.032	0.004	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.013	-0.010	41.561	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	PHE	0	0.012	0.008	41.457	0.001	0.001	0.000	0.000	0.000	0.000
289	A	302	VAL	0	-0.037	0.009	43.555	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	303	THR	0	0.025	0.014	39.453	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	SER	0	-0.002	-0.007	41.759	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	PRO	0	0.022	-0.006	41.496	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	306	PRO	0	0.005	0.030	43.160	0.002	0.002	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.025	-0.021	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	SER	0	0.023	-0.019	44.892	0.000	0.000	0.000	0.000	0.000	0.000
296	A	309	PRO	0	0.002	-0.012	47.617	0.002	0.002	0.000	0.000	0.000	0.000
297	A	310	ASP	-1	-0.794	-0.821	50.082	0.009	0.009	0.000	0.000	0.000	0.000
298	A	311	PRO	0	0.036	0.007	48.165	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	THR	0	-0.067	-0.068	47.631	0.000	0.000	0.000	0.000	0.000	0.000
300	A	313	THR	0	-0.025	-0.022	44.666	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	314	PRO	0	0.078	0.049	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.777	-0.857	42.125	0.015	0.015	0.000	0.000	0.000	0.000
303	A	316	PHE	0	-0.024	0.013	43.894	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	317	LEU	0	0.000	0.001	40.631	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	318	ASN	0	-0.002	-0.035	37.769	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	319	SER	0	-0.041	-0.020	39.612	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	LEU	0	0.006	-0.017	41.627	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	321	LEU	0	-0.058	-0.020	34.396	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	322	SER	0	-0.001	-0.006	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	323	CYS	0	-0.108	-0.051	38.480	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	324	GLY	0	0.028	0.029	37.426	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	325	ASP	-1	-0.831	-0.917	38.346	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.010	0.003	37.874	0.000	0.000	0.000	0.000	0.000	0.000
314	A	327	GLN	0	-0.043	-0.037	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.007	-0.001	30.203	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	329	THR	0	0.049	0.015	30.628	0.005	0.005	0.000	0.000	0.000	0.000
317	A	330	GLY	0	0.013	0.015	29.991	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	331	SER	0	-0.048	-0.062	29.834	0.004	0.004	0.000	0.000	0.000	0.000
319	A	332	ALA	0	-0.026	-0.018	32.415	0.001	0.001	0.000	0.000	0.000	0.000
320	A	333	HIS	0	-0.040	-0.017	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	334	CYS	0	-0.025	-0.005	31.832	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.024	-0.017	32.954	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	336	PHE	0	0.081	0.040	35.583	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	ASN	0	0.023	0.020	38.236	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	338	THR	0	0.001	-0.046	39.819	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.054	-0.027	42.929	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	340	GLN	0	0.040	0.005	37.741	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	341	LYS	1	0.818	0.907	40.912	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	342	ALA	0	-0.012	-0.019	44.648	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	343	VAL	0	-0.007	-0.001	45.767	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	344	GLY	0	0.054	0.031	48.245	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	345	LYS	1	0.752	0.840	50.068	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	346	ASP	-1	-0.866	-0.914	51.938	0.021	0.021	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.012	0.013	53.254	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	PHE	0	0.031	0.016	50.574	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	THR	0	-0.044	-0.033	49.228	0.000	0.000	0.000	0.000	0.000	0.000
337	A	350	LEU	0	0.010	0.015	48.396	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	351	ILE	0	-0.069	-0.007	44.913	0.002	0.002	0.000	0.000	0.000	0.000
339	A	352	PRO	0	-0.014	0.017	41.103	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	353	GLU	-1	-0.780	-0.866	42.030	0.012	0.012	0.000	0.000	0.000	0.000
341	A	354	GLY	0	0.002	-0.014	38.186	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	355	THR	0	-0.036	-0.008	36.866	0.001	0.001	0.000	0.000	0.000	0.000
343	A	356	ASN	0	-0.002	-0.016	34.003	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	GLY	0	0.042	0.010	32.670	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	358	THR	0	-0.024	-0.030	27.200	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	359	GLU	-1	-0.840	-0.886	27.366	0.102	0.102	0.000	0.000	0.000	0.000
347	A	360	GLU	-1	-0.762	-0.876	28.438	0.059	0.059	0.000	0.000	0.000	0.000
348	A	361	ARG	1	0.791	0.902	25.517	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	362	MET	0	-0.018	-0.002	24.160	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	363	SER	0	0.013	-0.022	29.132	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	364	VAL	0	0.029	0.007	31.399	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.008	0.002	30.947	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	366	TRP	0	-0.005	-0.005	30.232	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.858	-0.928	33.345	0.035	0.035	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.899	0.921	36.621	-0.025	-0.025	0.000	0.000	0.000	0.000
356	A	369	ALA	0	-0.026	-0.004	35.899	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	370	VAL	0	-0.013	0.007	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	371	VAL	0	-0.045	-0.019	35.858	0.000	0.000	0.000	0.000	0.000	0.000
359	A	372	THR	0	-0.080	-0.055	38.201	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	373	GLY	0	-0.027	-0.005	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	374	LYS	1	0.738	0.882	39.699	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	375	MET	0	-0.052	-0.018	34.575	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	376	ASP	-1	-0.800	-0.894	33.172	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.710	-0.850	29.333	0.015	0.015	0.000	0.000	0.000	0.000
365	A	378	ASN	0	-0.060	-0.037	28.048	0.002	0.002	0.000	0.000	0.000	0.000
366	A	379	GLN	0	0.026	0.001	29.576	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	380	PHE	0	0.055	0.030	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	381	VAL	0	-0.006	0.027	24.653	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	ALA	0	0.000	-0.004	26.681	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	383	VAL	0	-0.016	-0.002	28.704	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	384	THR	0	-0.010	0.005	26.821	0.001	0.001	0.000	0.000	0.000	0.000
372	A	385	SER	0	0.022	0.006	22.923	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	THR	0	0.004	-0.014	24.247	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	387	ASN	0	-0.060	-0.049	25.623	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	388	ALA	0	0.036	0.027	26.112	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	389	ALA	0	0.028	0.015	22.805	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	390	LYS	1	0.817	0.903	24.563	0.062	0.062	0.000	0.000	0.000	0.000
378	A	391	VAL	0	-0.043	-0.024	27.444	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.021	0.004	26.251	0.001	0.001	0.000	0.000	0.000	0.000
380	A	393	ASN	0	-0.082	-0.035	25.585	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	394	LEU	0	0.024	0.015	20.045	-0.016	-0.016	0.000	0.000	0.000	0.000
382	A	395	TYR	0	-0.006	0.024	20.689	-0.016	-0.016	0.000	0.000	0.000	0.000
383	A	396	PRO	0	-0.038	-0.029	19.618	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	397	ARG	1	0.849	0.913	14.231	0.305	0.305	0.000	0.000	0.000	0.000
385	A	398	LYS	1	0.830	0.874	15.037	0.143	0.143	0.000	0.000	0.000	0.000
386	A	399	GLY	0	0.070	0.016	19.068	0.003	0.003	0.000	0.000	0.000	0.000
387	A	400	ARG	1	0.750	0.855	19.901	0.121	0.121	0.000	0.000	0.000	0.000
388	A	401	ILE	0	0.032	0.035	16.805	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	402	ALA	0	0.007	-0.014	16.960	0.022	0.022	0.000	0.000	0.000	0.000
390	A	403	VAL	0	-0.001	0.000	13.014	-0.034	-0.034	0.000	0.000	0.000	0.000
391	A	404	GLY	0	-0.022	-0.008	12.952	0.020	0.020	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.059	-0.028	13.867	-0.022	-0.022	0.000	0.000	0.000	0.000
393	A	406	ASP	-1	-0.753	-0.867	11.883	-0.478	-0.478	0.000	0.000	0.000	0.000
394	A	407	ALA	0	-0.049	-0.011	9.581	0.073	0.073	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.770	-0.858	11.655	0.017	0.017	0.000	0.000	0.000	0.000
396	A	409	LEU	0	-0.045	-0.021	14.037	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	410	VAL	0	0.029	0.016	16.900	0.039	0.039	0.000	0.000	0.000	0.000
398	A	411	ILE	0	-0.016	0.006	17.926	-0.018	-0.018	0.000	0.000	0.000	0.000
399	A	412	TRP	0	0.020	-0.011	21.269	0.013	0.013	0.000	0.000	0.000	0.000
400	A	413	ASP	-1	-0.790	-0.872	24.919	0.087	0.087	0.000	0.000	0.000	0.000
401	A	414	PRO	0	-0.010	-0.002	28.234	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	ASP	-1	-0.870	-0.926	31.286	0.049	0.049	0.000	0.000	0.000	0.000
403	A	416	SER	0	-0.080	-0.057	30.554	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	417	VAL	0	-0.003	-0.010	33.444	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.873	0.919	28.774	-0.102	-0.102	0.000	0.000	0.000	0.000
406	A	419	THR	0	-0.023	-0.028	35.204	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	420	ILE	0	-0.021	-0.003	34.362	0.005	0.005	0.000	0.000	0.000	0.000
408	A	421	SER	0	-0.030	-0.064	35.695	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	422	ALA	0	0.042	0.015	35.832	0.005	0.005	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.782	0.885	36.868	-0.060	-0.060	0.000	0.000	0.000	0.000
411	A	424	THR	0	-0.046	-0.034	33.025	0.003	0.003	0.000	0.000	0.000	0.000
412	A	425	HIS	0	-0.006	0.040	31.644	0.004	0.004	0.000	0.000	0.000	0.000
413	A	426	ASN	0	-0.040	-0.047	26.902	0.014	0.014	0.000	0.000	0.000	0.000
414	A	427	SER	0	-0.009	-0.030	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	428	SER	0	-0.052	-0.014	31.979	0.000	0.000	0.000	0.000	0.000	0.000
416	A	429	LEU	0	-0.036	-0.008	34.510	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	430	GLU	-1	-0.784	-0.866	37.281	0.056	0.056	0.000	0.000	0.000	0.000
418	A	431	TYR	0	-0.029	-0.017	39.819	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	432	ASN	0	0.031	-0.011	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.024	-0.014	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	434	PHE	0	0.002	-0.014	35.459	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	435	GLU	-1	-0.816	-0.868	39.573	0.062	0.062	0.000	0.000	0.000	0.000
423	A	436	GLY	0	-0.037	-0.012	40.423	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	437	MET	0	-0.035	-0.010	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	438	GLU	-1	-0.871	-0.911	38.431	0.064	0.064	0.000	0.000	0.000	0.000
426	A	439	CYS	0	-0.035	0.008	34.769	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.833	0.890	34.979	-0.039	-0.039	0.000	0.000	0.000	0.000
428	A	441	GLY	0	0.011	0.017	31.454	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	442	SER	0	-0.016	0.011	28.387	0.005	0.005	0.000	0.000	0.000	0.000
430	A	443	PRO	0	0.047	0.028	22.942	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	444	LEU	0	-0.079	-0.033	23.308	0.006	0.006	0.000	0.000	0.000	0.000
432	A	445	VAL	0	-0.030	-0.019	17.099	0.023	0.023	0.000	0.000	0.000	0.000
433	A	446	VAL	0	0.005	0.012	17.851	-0.037	-0.037	0.000	0.000	0.000	0.000
434	A	447	ILE	0	-0.018	-0.007	12.134	0.062	0.062	0.000	0.000	0.000	0.000
435	A	448	SER	0	0.020	-0.008	13.070	-0.069	-0.069	0.000	0.000	0.000	0.000
436	A	449	GLN	0	-0.031	-0.026	9.227	0.051	0.051	0.000	0.000	0.000	0.000
437	A	450	GLY	0	-0.010	-0.019	7.855	-0.078	-0.078	0.000	0.000	0.000	0.000
438	A	451	LYS	1	0.816	0.899	6.367	-1.979	-1.979	0.000	0.000	0.000	0.000
439	A	452	ILE	0	-0.027	-0.018	10.193	-0.125	-0.125	0.000	0.000	0.000	0.000
440	A	453	VAL	0	0.004	0.000	13.449	0.066	0.066	0.000	0.000	0.000	0.000
441	A	454	LEU	0	-0.004	0.010	16.201	-0.027	-0.027	0.000	0.000	0.000	0.000
442	A	455	GLU	-1	-0.784	-0.885	16.060	0.479	0.479	0.000	0.000	0.000	0.000
443	A	456	ASP	-1	-0.890	-0.939	19.554	0.268	0.268	0.000	0.000	0.000	0.000
444	A	457	GLY	0	-0.038	-0.019	22.838	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	458	THR	0	-0.062	-0.020	21.343	-0.017	-0.017	0.000	0.000	0.000	0.000
446	A	459	LEU	0	-0.007	-0.015	20.597	0.019	0.019	0.000	0.000	0.000	0.000
447	A	460	HIS	0	-0.055	-0.026	15.956	0.023	0.023	0.000	0.000	0.000	0.000
448	A	461	VAL	0	0.025	0.013	15.755	0.054	0.054	0.000	0.000	0.000	0.000
449	A	462	THR	0	-0.048	-0.033	13.922	0.072	0.072	0.000	0.000	0.000	0.000
450	A	463	GLU	-1	-0.843	-0.896	16.562	0.145	0.145	0.000	0.000	0.000	0.000
451	A	464	GLY	0	0.006	0.018	17.551	0.034	0.034	0.000	0.000	0.000	0.000
452	A	465	SER	0	-0.097	-0.050	12.845	0.001	0.001	0.000	0.000	0.000	0.000
453	A	466	GLY	0	-0.017	0.008	13.291	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	467	ARG	1	0.796	0.861	10.375	0.291	0.291	0.000	0.000	0.000	0.000
455	A	468	TYR	0	0.015	0.004	15.677	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	469	ILE	0	-0.096	-0.043	15.427	-0.048	-0.048	0.000	0.000	0.000	0.000
457	A	470	PRO	0	0.002	0.022	18.747	0.016	0.016	0.000	0.000	0.000	0.000
458	A	471	ARG	1	0.801	0.884	21.414	0.053	0.053	0.000	0.000	0.000	0.000
459	A	472	LYS	1	0.971	0.987	22.250	0.220	0.220	0.000	0.000	0.000	0.000
460	A	473	PRO	0	0.080	0.052	26.199	0.006	0.006	0.000	0.000	0.000	0.000
461	A	474	PHE	0	-0.052	-0.022	29.572	-0.009	-0.009	0.000	0.000	0.000	0.000
462	A	475	PRO	0	0.055	0.041	28.882	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	476	ASP	-1	-0.780	-0.867	29.640	-0.097	-0.097	0.000	0.000	0.000	0.000
464	A	477	PHE	0	0.014	0.003	30.234	0.007	0.007	0.000	0.000	0.000	0.000
465	A	478	VAL	0	0.003	0.019	32.068	0.008	0.008	0.000	0.000	0.000	0.000
466	A	479	TYR	0	0.066	-0.014	33.661	0.004	0.004	0.000	0.000	0.000	0.000
467	A	480	LYS	1	0.776	0.886	32.462	0.106	0.106	0.000	0.000	0.000	0.000
468	A	481	ARG	1	0.874	0.925	35.738	0.060	0.060	0.000	0.000	0.000	0.000
469	A	482	ILE	0	0.044	0.023	38.152	0.003	0.003	0.000	0.000	0.000	0.000
470	A	483	LYS	1	0.901	0.961	35.268	0.085	0.085	0.000	0.000	0.000	0.000
471	A	484	ALA	0	-0.039	-0.008	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	ARG	1	0.884	0.922	42.917	0.044	0.044	0.000	0.000	0.000	0.000
473	A	486	SER	0	0.027	0.010	42.811	0.001	0.001	0.000	0.000	0.000	0.000
474	A	487	ARG	1	0.849	0.924	41.126	0.063	0.063	0.000	0.000	0.000	0.000
475	A	488	LEU	0	-0.026	0.007	46.393	0.001	0.001	0.000	0.000	0.000	0.000
476	A	489	ALA	0	-0.037	-0.024	49.475	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	GLU	-1	-0.907	-0.945	51.672	-0.039	-0.039	0.000	0.000	0.000	0.000
478	A	491	LEU	0	-0.004	-0.001	53.217	0.001	0.001	0.000	0.000	0.000	0.000
479	A	492	ARG	1	0.959	0.973	56.291	0.035	0.035	0.000	0.000	0.000	0.000
480	A	493	GLY	0	0.019	0.021	59.626	0.001	0.001	0.000	0.000	0.000	0.000
481	A	494	VAL	0	-0.017	-0.019	63.097	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	PRO	0	-0.005	-0.009	65.284	0.001	0.001	0.000	0.000	0.000	0.000
483	A	496	ARG	1	0.933	0.964	67.615	0.022	0.022	0.000	0.000	0.000	0.000
484	A	497	GLY	0	0.043	0.028	71.513	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	LEU	0	-0.038	-0.014	72.198	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	TYR	0	-0.066	-0.045	74.689	0.000	0.000	0.000	0.000	0.000	0.000
487	A	500	ASP	-1	-0.903	-0.954	77.140	-0.016	-0.016	0.000	0.000	0.000	0.000
488	A	501	GLY	0	0.014	0.021	80.731	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	PRO	0	-0.025	-0.026	81.969	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	VAL	0	-0.001	0.009	78.426	0.000	0.000	0.000	0.000	0.000	0.000
491	A	504	CYS	0	-0.085	-0.035	80.584	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	GLU	-1	-0.851	-0.929	80.944	-0.012	-0.012	0.000	0.000	0.000	0.000
493	A	506	VAL	0	-0.032	-0.007	78.368	0.000	0.000	0.000	0.000	0.000	0.000

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