FMO DATABASE

FMODB ID: 988V2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9673287.717726
FMO2-HF: Nuclear repulsion	9482888.532296
FMO2-HF: Total energy	-190399.185429
FMO2-MP2: Total energy	-190951.391234

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.
-24.025	-16.332	4.86	-5.331	-7.224	-0.01

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 : 0.007 / q_NPA : -0.005

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	0.885	0.956	2.328	-13.548	-10.946	2.632	-1.978	-3.255	0.019
4	A	17	LEU	0	0.008	0.006	4.741	-0.390	-0.274	-0.001	-0.024	-0.091	0.000
5	A	18	LEU	0	-0.021	-0.007	8.526	-0.184	-0.184	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.003	0.007	11.661	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.912	0.950	15.198	-0.547	-0.547	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.061	0.035	17.933	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	22	GLY	0	-0.002	0.008	20.608	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	23	LYS	1	0.832	0.903	21.849	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	24	ILE	0	-0.011	0.000	19.035	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	25	VAL	0	-0.006	-0.002	22.548	0.006	0.006	0.000	0.000	0.000	0.000
13	A	26	ASN	0	0.020	0.009	21.490	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.875	-0.963	24.906	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	28	ASP	-1	-0.888	-0.942	26.670	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	29	GLN	0	-0.022	-0.008	26.712	0.024	0.024	0.000	0.000	0.000	0.000
17	A	30	SER	0	-0.002	-0.021	26.545	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	31	PHE	0	-0.061	-0.022	21.421	0.008	0.008	0.000	0.000	0.000	0.000
19	A	32	TYR	0	0.012	0.001	24.009	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.019	-0.005	19.840	0.000	0.000	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.805	-0.896	16.311	0.367	0.367	0.000	0.000	0.000	0.000
22	A	35	ILE	0	0.017	-0.008	12.861	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	36	TYR	0	-0.013	-0.011	6.054	0.430	0.430	0.000	0.000	0.000	0.000
24	A	37	MET	0	-0.013	-0.010	8.375	-0.307	-0.307	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.916	-0.976	2.592	0.894	2.427	0.570	-0.840	-1.265	-0.006
26	A	39	ASP	-1	-0.891	-0.946	2.470	-13.786	-10.430	1.660	-2.473	-2.543	-0.023
27	A	40	GLY	0	0.017	0.014	4.417	1.175	1.261	-0.001	-0.016	-0.070	0.000
28	A	41	LEU	0	-0.063	-0.026	7.581	0.609	0.609	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.032	0.017	8.657	0.092	0.092	0.000	0.000	0.000	0.000
30	A	43	LYS	1	0.867	0.936	6.051	1.485	1.485	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.038	-0.030	10.626	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	45	ILE	0	0.021	0.023	13.289	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	46	GLY	0	-0.005	-0.004	16.555	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	47	GLU	-1	-0.870	-0.934	18.617	0.252	0.252	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.100	-0.046	19.572	0.030	0.030	0.000	0.000	0.000	0.000
36	A	49	LEU	0	0.001	0.019	14.012	0.014	0.014	0.000	0.000	0.000	0.000
37	A	50	ILE	0	-0.003	0.001	14.537	0.075	0.075	0.000	0.000	0.000	0.000
38	A	51	VAL	0	-0.004	-0.001	10.079	0.004	0.004	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.029	-0.014	7.448	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.042	0.015	9.780	0.060	0.060	0.000	0.000	0.000	0.000
41	A	54	GLY	0	-0.031	-0.024	9.151	0.435	0.435	0.000	0.000	0.000	0.000
42	A	55	VAL	0	-0.021	0.000	6.354	0.408	0.408	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.987	1.004	8.019	-1.324	-1.324	0.000	0.000	0.000	0.000
44	A	57	THR	0	0.009	-0.011	10.052	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	58	ILE	0	-0.009	-0.004	13.094	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.909	-0.950	15.857	0.422	0.422	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.020	-0.001	19.256	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.024	-0.016	21.169	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	62	SER	0	-0.017	-0.017	24.176	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	63	ARG	1	0.913	0.975	24.208	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	64	MET	0	-0.025	0.006	24.015	0.010	0.010	0.000	0.000	0.000	0.000
52	A	65	VAL	0	0.005	0.006	18.173	0.001	0.001	0.000	0.000	0.000	0.000
53	A	66	ILE	0	0.012	0.004	21.535	0.001	0.001	0.000	0.000	0.000	0.000
54	A	67	PRO	0	-0.027	-0.017	19.595	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.012	0.016	19.012	0.027	0.027	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.003	-0.010	20.288	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	70	ILE	0	-0.093	-0.072	22.001	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.764	-0.860	24.183	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.021	-0.026	26.670	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	73	HIS	0	-0.050	-0.021	28.600	0.002	0.002	0.000	0.000	0.000	0.000
61	A	74	THR	0	0.007	-0.003	26.937	0.007	0.007	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.810	0.891	29.852	0.178	0.178	0.000	0.000	0.000	0.000
63	A	76	PHE	0	0.027	0.014	25.135	0.016	0.016	0.000	0.000	0.000	0.000
64	A	77	GLN	0	0.016	0.007	27.641	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	78	MET	0	0.003	0.010	30.959	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	79	PRO	0	0.004	-0.009	33.908	0.010	0.010	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.854	-0.952	36.903	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	81	GLN	0	-0.030	-0.002	40.309	0.008	0.008	0.000	0.000	0.000	0.000
69	A	82	GLY	0	-0.028	-0.003	41.356	0.005	0.005	0.000	0.000	0.000	0.000
70	A	83	MET	0	-0.073	-0.022	39.450	0.000	0.000	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.012	-0.001	32.772	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.050	-0.023	32.826	0.003	0.003	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.013	-0.024	32.997	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.796	-0.851	29.019	-0.166	-0.166	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.800	-0.909	26.555	-0.252	-0.252	0.000	0.000	0.000	0.000
76	A	89	PHE	0	0.048	-0.006	23.556	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	90	PHE	0	0.008	0.046	19.814	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	91	GLN	0	-0.041	-0.040	22.900	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.047	0.016	25.475	0.011	0.011	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.008	-0.025	20.723	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.942	0.983	21.083	0.177	0.177	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.008	0.000	22.116	0.016	0.016	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.008	-0.004	22.940	0.014	0.014	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.030	-0.021	17.313	0.006	0.006	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.028	-0.009	21.061	0.023	0.023	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.031	0.027	23.344	0.028	0.028	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.061	-0.027	22.169	0.013	0.013	0.000	0.000	0.000	0.000
88	A	101	THR	0	-0.012	-0.010	22.556	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	102	THR	0	0.032	0.016	17.310	0.013	0.013	0.000	0.000	0.000	0.000
90	A	103	MET	0	-0.062	-0.016	18.296	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	104	ILE	0	0.008	0.017	20.709	0.048	0.048	0.000	0.000	0.000	0.000
92	A	105	ILE	0	-0.052	-0.033	23.447	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.714	-0.838	26.059	-0.241	-0.241	0.000	0.000	0.000	0.000
94	A	107	HIS	1	0.748	0.856	28.328	0.214	0.214	0.000	0.000	0.000	0.000
95	A	108	VAL	0	0.006	0.020	29.924	0.005	0.005	0.000	0.000	0.000	0.000
96	A	109	VAL	0	-0.019	-0.015	32.319	0.010	0.010	0.000	0.000	0.000	0.000
97	A	110	PRO	0	0.017	0.021	35.799	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.813	-0.921	37.875	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	112	PRO	0	0.021	0.032	41.231	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.007	0.023	44.162	0.004	0.004	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.153	-0.108	40.170	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	115	SER	0	-0.060	-0.047	37.616	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.033	-0.001	35.472	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.019	-0.011	32.114	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.024	0.024	32.515	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.029	0.022	33.149	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	120	PHE	0	-0.007	-0.017	25.990	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.887	-0.949	28.459	-0.328	-0.328	0.000	0.000	0.000	0.000
109	A	122	GLN	0	-0.061	-0.014	28.269	0.002	0.002	0.000	0.000	0.000	0.000
110	A	123	TRP	0	0.025	-0.013	28.234	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.813	0.907	21.195	0.476	0.476	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.949	-0.955	23.745	-0.329	-0.329	0.000	0.000	0.000	0.000
113	A	126	TRP	0	-0.035	-0.029	24.297	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.012	0.004	22.778	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	128	ASP	-1	-0.793	-0.881	19.727	-0.610	-0.610	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.080	-0.025	18.851	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.933	0.955	20.365	0.277	0.277	0.000	0.000	0.000	0.000
118	A	131	SER	0	-0.028	-0.016	19.324	0.031	0.031	0.000	0.000	0.000	0.000
119	A	132	CYS	0	-0.044	-0.018	16.968	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	133	CYS	0	-0.043	-0.016	15.930	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	134	ASP	-1	-0.718	-0.836	14.715	-1.020	-1.020	0.000	0.000	0.000	0.000
122	A	135	TYR	0	-0.018	-0.036	17.334	0.103	0.103	0.000	0.000	0.000	0.000
123	A	136	SER	0	-0.007	-0.032	20.768	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.001	0.009	23.508	0.020	0.020	0.000	0.000	0.000	0.000
125	A	138	HIS	0	0.004	0.048	27.106	0.002	0.002	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.015	0.004	30.532	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	140	ASP	-1	-0.751	-0.874	33.146	-0.184	-0.184	0.000	0.000	0.000	0.000
128	A	141	ILE	0	-0.019	-0.022	36.495	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.033	-0.005	39.602	0.008	0.008	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.815	-0.925	42.171	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	144	TRP	0	-0.036	-0.028	42.398	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	145	HIS	1	0.871	0.930	44.614	0.142	0.142	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.964	0.958	45.837	0.109	0.109	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.050	0.039	43.963	0.001	0.001	0.000	0.000	0.000	0.000
135	A	148	ILE	0	0.028	0.023	40.552	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	149	GLN	0	0.000	-0.006	40.035	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.877	-0.948	39.505	-0.156	-0.156	0.000	0.000	0.000	0.000
138	A	151	GLU	-1	-0.814	-0.890	37.100	-0.200	-0.200	0.000	0.000	0.000	0.000
139	A	152	MET	0	-0.031	-0.008	35.419	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	153	GLU	-1	-0.884	-0.952	34.650	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.029	-0.018	33.868	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.017	0.014	30.755	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.043	-0.021	29.682	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.826	0.921	29.408	0.209	0.209	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.932	-0.972	28.290	-0.298	-0.298	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.011	0.004	26.318	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	160	GLY	0	-0.008	-0.001	24.633	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	161	VAL	0	0.041	0.039	25.677	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.023	-0.030	27.644	0.015	0.015	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.025	-0.047	30.337	0.008	0.008	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.045	0.033	32.434	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.037	0.011	35.299	0.007	0.007	0.000	0.000	0.000	0.000
153	A	166	VAL	0	0.022	0.016	37.602	0.001	0.001	0.000	0.000	0.000	0.000
154	A	167	TYR	0	0.020	-0.007	38.394	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.064	-0.010	43.700	0.002	0.002	0.000	0.000	0.000	0.000
156	A	169	ALA	0	0.042	0.016	46.112	0.006	0.006	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.010	-0.005	43.167	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	171	LYS	1	1.039	1.008	47.722	0.075	0.075	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.965	-0.971	50.823	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.838	0.933	41.734	0.130	0.130	0.000	0.000	0.000	0.000
161	A	174	PHE	0	-0.024	-0.023	40.984	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	175	GLN	0	-0.078	-0.020	45.325	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.001	0.008	43.919	0.001	0.001	0.000	0.000	0.000	0.000
164	A	177	THR	0	0.009	-0.008	48.230	0.002	0.002	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.767	-0.890	49.697	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	179	CYS	0	-0.040	-0.032	50.276	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	180	GLN	0	0.070	0.040	47.933	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	181	ILE	0	0.035	0.027	45.018	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	182	TYR	0	0.002	-0.007	45.593	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.921	-0.950	46.651	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	184	VAL	0	0.019	0.013	41.350	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	185	LEU	0	0.014	-0.019	41.831	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	186	SER	0	-0.044	-0.024	42.205	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	187	VAL	0	0.037	0.027	39.573	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.008	-0.010	36.871	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.791	0.893	37.707	0.119	0.119	0.000	0.000	0.000	0.000
177	A	190	ASP	-1	-0.888	-0.930	39.039	-0.142	-0.142	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.044	-0.019	35.458	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	192	GLY	0	-0.024	-0.019	34.416	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.019	0.010	33.219	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.056	-0.038	32.319	0.014	0.014	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.039	0.019	34.951	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	196	GLN	0	0.007	-0.014	32.617	0.006	0.006	0.000	0.000	0.000	0.000
184	A	197	VAL	0	0.010	0.007	37.696	0.003	0.003	0.000	0.000	0.000	0.000
185	A	198	HIS	0	-0.052	-0.027	40.341	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.003	-0.024	41.993	0.004	0.004	0.000	0.000	0.000	0.000
187	A	200	GLU	-1	-0.717	-0.871	45.041	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.038	-0.027	47.981	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	202	GLY	0	0.055	0.019	50.521	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.903	-0.932	51.234	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.015	-0.013	54.789	0.002	0.002	0.000	0.000	0.000	0.000
192	A	205	ILE	0	0.013	0.013	49.691	0.002	0.002	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.033	-0.011	53.819	0.002	0.002	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.957	-0.976	55.130	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.896	-0.957	56.405	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	209	GLN	0	-0.011	-0.019	51.633	0.000	0.000	0.000	0.000	0.000	0.000
197	A	210	GLN	0	-0.059	-0.027	56.006	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	211	ARG	1	0.925	0.968	58.957	0.056	0.056	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.037	-0.030	56.716	0.003	0.003	0.000	0.000	0.000	0.000
200	A	213	LEU	0	-0.005	-0.003	55.422	0.002	0.002	0.000	0.000	0.000	0.000
201	A	214	ASP	-1	-0.892	-0.922	59.176	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	215	LEU	0	-0.129	-0.067	62.102	0.003	0.003	0.000	0.000	0.000	0.000
203	A	216	GLY	0	-0.054	-0.019	61.865	0.002	0.002	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.059	-0.022	56.771	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	THR	0	0.019	-0.001	55.970	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.025	0.020	53.475	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	220	PRO	0	0.029	-0.009	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.888	-0.945	50.753	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	222	GLY	0	-0.003	-0.005	52.917	0.001	0.001	0.000	0.000	0.000	0.000
210	A	223	HIS	0	-0.035	-0.020	46.047	0.002	0.002	0.000	0.000	0.000	0.000
211	A	224	VAL	0	-0.008	-0.007	49.697	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.069	-0.037	51.073	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.025	0.000	53.138	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	ARG	1	0.860	0.931	46.756	0.094	0.094	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.051	0.041	50.875	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.795	-0.906	49.658	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	230	GLU	-1	-0.954	-0.977	50.580	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	231	VAL	0	0.016	-0.005	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.780	-0.885	44.580	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.035	-0.027	48.146	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.766	-0.856	49.612	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.049	0.032	47.986	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	236	VAL	0	0.008	0.001	44.691	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.030	-0.014	46.882	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	238	ARG	1	0.787	0.882	49.732	0.088	0.088	0.000	0.000	0.000	0.000
226	A	239	ALA	0	0.043	0.008	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.006	-0.010	45.148	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	THR	0	-0.079	-0.046	46.871	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.005	-0.003	47.256	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.019	0.012	43.873	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.032	-0.021	45.758	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.057	-0.023	47.859	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	ALA	0	0.029	0.034	45.867	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.059	-0.017	45.256	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	248	CYS	0	-0.043	-0.011	40.198	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	249	PRO	0	-0.074	-0.024	37.355	0.005	0.005	0.000	0.000	0.000	0.000
237	A	250	LEU	0	0.026	0.009	39.155	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	251	TYR	0	-0.061	-0.074	32.676	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	252	ILE	0	0.012	-0.001	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.055	-0.036	35.611	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.911	0.962	37.080	0.147	0.147	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.022	-0.002	38.874	0.007	0.007	0.000	0.000	0.000	0.000
243	A	256	MET	0	-0.014	0.001	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	257	SER	0	0.030	0.019	43.291	0.007	0.007	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.927	0.960	45.850	0.053	0.053	0.000	0.000	0.000	0.000
246	A	259	SER	0	0.045	0.016	47.807	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	SER	0	-0.036	-0.032	44.991	0.001	0.001	0.000	0.000	0.000	0.000
248	A	261	ALA	0	0.053	0.024	43.823	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.851	-0.919	44.866	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	263	VAL	0	-0.034	-0.013	47.617	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	ILE	0	-0.008	-0.005	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	265	ALA	0	0.029	0.021	44.609	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	266	GLN	0	-0.039	-0.046	45.553	0.002	0.002	0.000	0.000	0.000	0.000
254	A	267	ALA	0	-0.043	-0.011	45.922	0.002	0.002	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.947	0.983	39.761	0.100	0.100	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.874	0.950	44.750	0.063	0.063	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.902	0.960	47.596	0.077	0.077	0.000	0.000	0.000	0.000
258	A	271	GLY	0	0.001	0.013	45.541	0.000	0.000	0.000	0.000	0.000	0.000
259	A	272	THR	0	-0.011	-0.016	43.716	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.080	-0.041	38.436	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	VAL	0	0.024	0.016	40.127	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	275	TYR	0	-0.042	-0.024	35.295	0.002	0.002	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.035	0.015	37.748	0.001	0.001	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.747	-0.840	33.505	-0.182	-0.182	0.000	0.000	0.000	0.000
265	A	278	PRO	0	0.008	0.031	36.186	0.002	0.002	0.000	0.000	0.000	0.000
266	A	279	ILE	0	0.019	0.001	34.682	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	280	THR	0	0.010	-0.014	32.489	0.007	0.007	0.000	0.000	0.000	0.000
268	A	281	ALA	0	0.025	0.014	35.463	0.009	0.009	0.000	0.000	0.000	0.000
269	A	282	SER	0	-0.004	-0.004	38.690	0.006	0.006	0.000	0.000	0.000	0.000
270	A	283	LEU	0	-0.010	-0.015	35.625	0.007	0.007	0.000	0.000	0.000	0.000
271	A	284	GLY	0	0.022	0.006	38.729	0.006	0.006	0.000	0.000	0.000	0.000
272	A	285	THR	0	-0.057	-0.018	39.590	0.008	0.008	0.000	0.000	0.000	0.000
273	A	286	ASP	-1	-0.803	-0.894	42.667	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	287	GLY	0	0.016	-0.013	45.707	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	288	SER	0	-0.080	-0.056	47.763	0.002	0.002	0.000	0.000	0.000	0.000
276	A	289	HIS	0	-0.016	-0.015	45.916	0.004	0.004	0.000	0.000	0.000	0.000
277	A	290	TYR	0	-0.018	-0.025	44.875	0.000	0.000	0.000	0.000	0.000	0.000
278	A	291	TRP	0	0.010	0.008	49.859	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.047	-0.015	49.794	0.005	0.005	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.948	0.958	51.782	0.039	0.039	0.000	0.000	0.000	0.000
281	A	294	ASN	0	-0.069	-0.036	47.391	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	TRP	0	0.116	0.062	47.000	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	296	ALA	0	0.037	0.012	45.503	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.904	0.963	44.942	0.049	0.049	0.000	0.000	0.000	0.000
285	A	298	ALA	0	0.034	0.017	45.241	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	299	ALA	0	0.019	0.001	45.972	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.016	-0.006	41.228	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	301	PHE	0	0.004	0.000	41.342	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	302	VAL	0	-0.030	0.018	43.487	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	303	THR	0	0.021	0.008	39.777	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	304	SER	0	-0.024	0.014	42.160	0.009	0.009	0.000	0.000	0.000	0.000
292	A	305	PRO	0	0.010	-0.026	41.737	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	306	PRO	0	0.020	0.029	43.471	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.011	-0.010	41.650	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	SER	0	0.024	-0.014	45.143	0.005	0.005	0.000	0.000	0.000	0.000
296	A	309	PRO	0	0.025	0.004	48.068	0.001	0.001	0.000	0.000	0.000	0.000
297	A	310	ASP	-1	-0.817	-0.875	50.386	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	311	PRO	0	0.046	0.028	48.789	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	312	THR	0	-0.091	-0.066	48.187	0.000	0.000	0.000	0.000	0.000	0.000
300	A	313	THR	0	-0.035	-0.032	44.700	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	314	PRO	0	0.044	0.030	42.144	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.906	-0.941	42.542	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	316	PHE	0	-0.062	-0.029	44.194	0.000	0.000	0.000	0.000	0.000	0.000
304	A	317	LEU	0	0.004	-0.003	41.019	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	318	ASN	0	0.013	-0.018	38.227	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	319	SER	0	-0.018	0.008	40.035	0.001	0.001	0.000	0.000	0.000	0.000
307	A	320	LEU	0	0.023	0.006	42.136	0.000	0.000	0.000	0.000	0.000	0.000
308	A	321	LEU	0	-0.052	-0.019	34.748	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	322	SER	0	-0.014	-0.011	37.455	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	323	CYS	0	-0.071	-0.014	38.832	0.002	0.002	0.000	0.000	0.000	0.000
311	A	324	GLY	0	-0.016	0.003	37.816	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	ASP	-1	-0.888	-0.962	38.830	-0.086	-0.086	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.048	-0.018	38.158	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	327	GLN	0	-0.041	-0.024	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	328	VAL	0	0.005	0.009	30.915	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	329	THR	0	0.044	0.014	30.809	0.008	0.008	0.000	0.000	0.000	0.000
317	A	330	GLY	0	0.009	0.006	30.201	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	331	SER	0	-0.051	-0.052	29.987	0.016	0.016	0.000	0.000	0.000	0.000
319	A	332	ALA	0	-0.036	-0.024	32.400	0.011	0.011	0.000	0.000	0.000	0.000
320	A	333	HIS	0	-0.039	-0.015	30.339	0.009	0.009	0.000	0.000	0.000	0.000
321	A	334	CYS	0	-0.009	-0.001	32.146	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.035	-0.018	32.609	0.010	0.010	0.000	0.000	0.000	0.000
323	A	336	PHE	0	0.091	0.043	35.355	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	337	ASN	0	0.039	0.029	37.411	0.009	0.009	0.000	0.000	0.000	0.000
325	A	338	THR	0	0.024	-0.010	39.040	0.002	0.002	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.026	-0.013	42.094	0.003	0.003	0.000	0.000	0.000	0.000
327	A	340	GLN	0	0.034	0.002	37.002	0.002	0.002	0.000	0.000	0.000	0.000
328	A	341	LYS	1	0.837	0.922	40.636	0.106	0.106	0.000	0.000	0.000	0.000
329	A	342	ALA	0	-0.044	-0.037	44.057	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	VAL	0	-0.012	0.002	44.997	0.005	0.005	0.000	0.000	0.000	0.000
331	A	344	GLY	0	0.051	0.017	47.632	0.002	0.002	0.000	0.000	0.000	0.000
332	A	345	LYS	1	0.776	0.857	49.520	0.064	0.064	0.000	0.000	0.000	0.000
333	A	346	ASP	-1	-0.888	-0.922	51.355	-0.057	-0.057	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.010	0.009	52.750	0.001	0.001	0.000	0.000	0.000	0.000
335	A	348	PHE	0	0.042	0.029	50.455	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	349	THR	0	-0.033	-0.036	49.133	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.006	0.000	48.524	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	351	ILE	0	-0.079	-0.017	44.724	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	352	PRO	0	-0.013	0.028	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	353	GLU	-1	-0.838	-0.905	42.027	-0.106	-0.106	0.000	0.000	0.000	0.000
341	A	354	GLY	0	-0.018	-0.025	38.260	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	355	THR	0	-0.015	-0.007	36.974	0.007	0.007	0.000	0.000	0.000	0.000
343	A	356	ASN	0	-0.003	-0.003	33.397	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	357	GLY	0	0.051	0.009	32.424	0.006	0.006	0.000	0.000	0.000	0.000
345	A	358	THR	0	-0.043	-0.029	27.150	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	359	GLU	-1	-0.831	-0.876	27.127	-0.139	-0.139	0.000	0.000	0.000	0.000
347	A	360	GLU	-1	-0.798	-0.916	28.478	-0.115	-0.115	0.000	0.000	0.000	0.000
348	A	361	ARG	1	0.868	0.938	25.786	0.220	0.220	0.000	0.000	0.000	0.000
349	A	362	MET	0	-0.014	-0.004	24.937	0.001	0.001	0.000	0.000	0.000	0.000
350	A	363	SER	0	0.023	-0.013	29.485	0.006	0.006	0.000	0.000	0.000	0.000
351	A	364	VAL	0	0.035	0.015	31.367	0.010	0.010	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.023	-0.005	31.168	0.007	0.007	0.000	0.000	0.000	0.000
353	A	366	TRP	0	0.003	-0.004	30.218	0.007	0.007	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.842	-0.918	33.500	-0.035	-0.035	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.963	0.975	36.576	0.063	0.063	0.000	0.000	0.000	0.000
356	A	369	ALA	0	-0.035	-0.001	36.013	0.003	0.003	0.000	0.000	0.000	0.000
357	A	370	VAL	0	-0.013	0.005	32.986	0.003	0.003	0.000	0.000	0.000	0.000
358	A	371	VAL	0	-0.054	-0.017	36.131	0.008	0.008	0.000	0.000	0.000	0.000
359	A	372	THR	0	-0.082	-0.061	38.289	0.005	0.005	0.000	0.000	0.000	0.000
360	A	373	GLY	0	-0.020	-0.001	39.711	0.002	0.002	0.000	0.000	0.000	0.000
361	A	374	LYS	1	0.806	0.914	39.917	0.053	0.053	0.000	0.000	0.000	0.000
362	A	375	MET	0	-0.027	-0.005	34.541	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	376	ASP	-1	-0.813	-0.909	33.778	-0.050	-0.050	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.739	-0.881	29.627	-0.023	-0.023	0.000	0.000	0.000	0.000
365	A	378	ASN	0	-0.055	-0.034	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	379	GLN	0	0.049	0.018	29.835	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	380	PHE	0	0.046	0.018	27.452	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	381	VAL	0	-0.006	0.027	25.094	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	382	ALA	0	-0.009	-0.012	27.243	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	383	VAL	0	-0.007	0.004	29.403	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	384	THR	0	-0.036	-0.004	27.025	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	385	SER	0	0.045	0.021	23.286	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	386	THR	0	0.011	-0.001	24.983	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	387	ASN	0	-0.071	-0.054	26.186	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	388	ALA	0	0.020	0.014	26.495	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	ALA	0	0.036	0.014	23.423	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	390	LYS	1	0.886	0.957	25.176	0.165	0.165	0.000	0.000	0.000	0.000
378	A	391	VAL	0	-0.036	-0.013	27.892	0.003	0.003	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.009	-0.002	26.636	0.004	0.004	0.000	0.000	0.000	0.000
380	A	393	ASN	0	-0.069	-0.035	26.020	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	394	LEU	0	0.018	0.006	20.981	-0.031	-0.031	0.000	0.000	0.000	0.000
382	A	395	TYR	0	-0.017	0.030	21.310	-0.023	-0.023	0.000	0.000	0.000	0.000
383	A	396	PRO	0	-0.016	-0.028	20.116	0.008	0.008	0.000	0.000	0.000	0.000
384	A	397	ARG	1	0.893	0.963	14.350	0.859	0.859	0.000	0.000	0.000	0.000
385	A	398	LYS	1	0.830	0.873	15.183	0.739	0.739	0.000	0.000	0.000	0.000
386	A	399	GLY	0	0.050	0.012	19.546	0.034	0.034	0.000	0.000	0.000	0.000
387	A	400	ARG	1	0.821	0.909	20.166	0.209	0.209	0.000	0.000	0.000	0.000
388	A	401	ILE	0	0.051	0.040	16.975	-0.056	-0.056	0.000	0.000	0.000	0.000
389	A	402	ALA	0	-0.011	-0.020	17.214	0.061	0.061	0.000	0.000	0.000	0.000
390	A	403	VAL	0	0.009	-0.001	13.755	-0.063	-0.063	0.000	0.000	0.000	0.000
391	A	404	GLY	0	-0.041	-0.020	13.322	0.016	0.016	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.079	-0.051	14.222	-0.075	-0.075	0.000	0.000	0.000	0.000
393	A	406	ASP	-1	-0.773	-0.885	12.479	-1.070	-1.070	0.000	0.000	0.000	0.000
394	A	407	ALA	0	-0.058	-0.013	10.238	0.160	0.160	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.830	-0.908	12.251	-0.836	-0.836	0.000	0.000	0.000	0.000
396	A	409	LEU	0	-0.052	-0.036	14.185	0.084	0.084	0.000	0.000	0.000	0.000
397	A	410	VAL	0	0.033	0.019	17.162	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	411	ILE	0	-0.029	0.000	18.197	0.024	0.024	0.000	0.000	0.000	0.000
399	A	412	TRP	0	0.004	-0.008	21.524	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	413	ASP	-1	-0.830	-0.931	25.148	0.044	0.044	0.000	0.000	0.000	0.000
401	A	414	PRO	0	-0.015	-0.005	28.206	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	415	ASP	-1	-0.883	-0.949	31.274	0.019	0.019	0.000	0.000	0.000	0.000
403	A	416	SER	0	-0.073	0.001	31.062	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	417	VAL	0	0.043	0.007	33.117	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.923	0.965	28.252	0.032	0.032	0.000	0.000	0.000	0.000
406	A	419	THR	0	-0.022	-0.012	34.901	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	420	ILE	0	-0.021	0.000	34.185	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	421	SER	0	-0.060	-0.072	35.166	0.005	0.005	0.000	0.000	0.000	0.000
409	A	422	ALA	0	0.023	-0.019	35.106	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.842	0.923	35.580	0.031	0.031	0.000	0.000	0.000	0.000
411	A	424	THR	0	-0.022	-0.017	31.958	0.007	0.007	0.000	0.000	0.000	0.000
412	A	425	HIS	0	-0.037	0.063	30.653	0.000	0.000	0.000	0.000	0.000	0.000
413	A	426	ASN	0	-0.055	-0.067	26.076	0.001	0.001	0.000	0.000	0.000	0.000
414	A	427	SER	0	0.024	-0.004	28.486	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	428	SER	0	-0.031	-0.010	31.076	0.013	0.013	0.000	0.000	0.000	0.000
416	A	429	LEU	0	-0.025	-0.008	33.680	0.008	0.008	0.000	0.000	0.000	0.000
417	A	430	GLU	-1	-0.825	-0.916	36.298	-0.084	-0.084	0.000	0.000	0.000	0.000
418	A	431	TYR	0	-0.022	-0.010	39.040	0.010	0.010	0.000	0.000	0.000	0.000
419	A	432	ASN	0	0.057	0.014	34.347	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.022	-0.010	37.765	0.008	0.008	0.000	0.000	0.000	0.000
421	A	434	PHE	0	-0.022	-0.027	35.227	0.003	0.003	0.000	0.000	0.000	0.000
422	A	435	GLU	-1	-0.820	-0.880	39.184	-0.052	-0.052	0.000	0.000	0.000	0.000
423	A	436	GLY	0	-0.055	-0.023	39.969	0.003	0.003	0.000	0.000	0.000	0.000
424	A	437	MET	0	-0.035	-0.005	38.610	0.004	0.004	0.000	0.000	0.000	0.000
425	A	438	GLU	-1	-0.903	-0.941	38.465	-0.020	-0.020	0.000	0.000	0.000	0.000
426	A	439	CYS	0	-0.034	-0.007	34.689	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.842	0.908	34.887	0.010	0.010	0.000	0.000	0.000	0.000
428	A	441	GLY	0	-0.018	-0.001	31.256	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	442	SER	0	-0.062	-0.042	28.371	-0.010	-0.010	0.000	0.000	0.000	0.000
430	A	443	PRO	0	0.041	0.030	22.860	0.015	0.015	0.000	0.000	0.000	0.000
431	A	444	LEU	0	-0.059	-0.027	23.310	0.011	0.011	0.000	0.000	0.000	0.000
432	A	445	VAL	0	-0.009	-0.008	17.032	0.013	0.013	0.000	0.000	0.000	0.000
433	A	446	VAL	0	-0.009	0.010	17.386	-0.022	-0.022	0.000	0.000	0.000	0.000
434	A	447	ILE	0	-0.050	-0.026	12.044	0.008	0.008	0.000	0.000	0.000	0.000
435	A	448	SER	0	0.031	0.011	13.184	-0.034	-0.034	0.000	0.000	0.000	0.000
436	A	449	GLN	0	-0.007	-0.015	9.633	-0.313	-0.313	0.000	0.000	0.000	0.000
437	A	450	GLY	0	-0.001	-0.012	8.276	-0.559	-0.559	0.000	0.000	0.000	0.000
438	A	451	LYS	1	0.884	0.955	6.105	2.181	2.181	0.000	0.000	0.000	0.000
439	A	452	ILE	0	-0.017	-0.007	9.807	0.065	0.065	0.000	0.000	0.000	0.000
440	A	453	VAL	0	0.006	0.009	12.969	0.004	0.004	0.000	0.000	0.000	0.000
441	A	454	LEU	0	-0.020	-0.007	15.375	0.018	0.018	0.000	0.000	0.000	0.000
442	A	455	GLU	-1	-0.902	-0.966	16.561	0.275	0.275	0.000	0.000	0.000	0.000
443	A	456	ASP	-1	-0.905	-0.936	19.451	0.169	0.169	0.000	0.000	0.000	0.000
444	A	457	GLY	0	-0.056	-0.027	22.745	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	458	THR	0	-0.042	-0.019	20.296	-0.015	-0.015	0.000	0.000	0.000	0.000
446	A	459	LEU	0	-0.005	-0.012	19.614	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	460	HIS	0	-0.053	-0.027	15.077	0.002	0.002	0.000	0.000	0.000	0.000
448	A	461	VAL	0	0.024	0.011	14.894	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	462	THR	0	-0.048	-0.035	12.640	0.010	0.010	0.000	0.000	0.000	0.000
450	A	463	GLU	-1	-0.908	-0.950	15.188	-0.395	-0.395	0.000	0.000	0.000	0.000
451	A	464	GLY	0	0.020	0.021	16.666	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	465	SER	0	-0.103	-0.047	12.124	-0.091	-0.091	0.000	0.000	0.000	0.000
453	A	466	GLY	0	-0.045	-0.002	13.292	-0.166	-0.166	0.000	0.000	0.000	0.000
454	A	467	ARG	1	0.881	0.929	11.534	1.391	1.391	0.000	0.000	0.000	0.000
455	A	468	TYR	0	0.021	0.010	16.033	0.067	0.067	0.000	0.000	0.000	0.000
456	A	469	ILE	0	-0.097	-0.054	15.945	-0.061	-0.061	0.000	0.000	0.000	0.000
457	A	470	PRO	0	-0.019	0.014	18.959	0.063	0.063	0.000	0.000	0.000	0.000
458	A	471	ARG	1	0.812	0.897	22.012	0.315	0.315	0.000	0.000	0.000	0.000
459	A	472	LYS	1	0.958	0.981	22.220	0.435	0.435	0.000	0.000	0.000	0.000
460	A	473	PRO	0	0.087	0.055	26.737	0.006	0.006	0.000	0.000	0.000	0.000
461	A	474	PHE	0	-0.084	-0.050	30.066	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	475	PRO	0	0.045	0.046	29.110	0.000	0.000	0.000	0.000	0.000	0.000
463	A	476	ASP	-1	-0.866	-0.950	30.261	-0.186	-0.186	0.000	0.000	0.000	0.000
464	A	477	PHE	0	-0.038	-0.019	30.640	0.016	0.016	0.000	0.000	0.000	0.000
465	A	478	VAL	0	0.020	0.022	32.534	0.015	0.015	0.000	0.000	0.000	0.000
466	A	479	TYR	0	0.054	-0.008	34.135	0.017	0.017	0.000	0.000	0.000	0.000
467	A	480	LYS	1	0.879	0.953	32.406	0.174	0.174	0.000	0.000	0.000	0.000
468	A	481	ARG	1	0.893	0.940	36.612	0.138	0.138	0.000	0.000	0.000	0.000
469	A	482	ILE	0	0.049	0.027	38.552	0.008	0.008	0.000	0.000	0.000	0.000
470	A	483	LYS	1	0.945	0.972	34.937	0.174	0.174	0.000	0.000	0.000	0.000
471	A	484	ALA	0	-0.047	-0.021	40.997	0.005	0.005	0.000	0.000	0.000	0.000
472	A	485	ARG	1	0.873	0.934	43.418	0.109	0.109	0.000	0.000	0.000	0.000
473	A	486	SER	0	-0.001	0.006	43.660	0.002	0.002	0.000	0.000	0.000	0.000
474	A	487	ARG	1	0.953	0.974	40.854	0.114	0.114	0.000	0.000	0.000	0.000
475	A	488	LEU	0	-0.065	-0.014	46.528	0.005	0.005	0.000	0.000	0.000	0.000
476	A	489	ALA	0	-0.031	-0.017	49.620	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	490	GLU	-1	-0.899	-0.942	51.943	-0.088	-0.088	0.000	0.000	0.000	0.000
478	A	491	LEU	0	-0.013	-0.006	53.665	0.004	0.004	0.000	0.000	0.000	0.000
479	A	492	ARG	1	0.981	0.985	56.731	0.065	0.065	0.000	0.000	0.000	0.000
480	A	493	GLY	0	0.001	0.013	59.925	0.001	0.001	0.000	0.000	0.000	0.000
481	A	494	VAL	0	-0.017	-0.024	63.341	0.001	0.001	0.000	0.000	0.000	0.000
482	A	495	PRO	0	-0.004	-0.013	65.875	0.000	0.000	0.000	0.000	0.000	0.000
483	A	496	ARG	1	0.936	0.981	67.871	0.051	0.051	0.000	0.000	0.000	0.000
484	A	497	GLY	0	0.052	0.021	71.838	0.001	0.001	0.000	0.000	0.000	0.000
485	A	498	LEU	0	-0.049	-0.020	72.632	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	499	TYR	0	-0.064	-0.028	75.189	0.001	0.001	0.000	0.000	0.000	0.000
487	A	500	ASP	-1	-0.894	-0.951	77.535	-0.037	-0.037	0.000	0.000	0.000	0.000
488	A	501	GLY	0	-0.013	0.006	80.997	0.001	0.001	0.000	0.000	0.000	0.000
489	A	502	PRO	0	-0.014	-0.016	82.152	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	503	VAL	0	0.017	0.004	78.803	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	504	CYS	0	-0.062	-0.022	81.053	0.001	0.001	0.000	0.000	0.000	0.000
492	A	505	GLU	-1	-0.903	-0.957	81.385	-0.038	-0.038	0.000	0.000	0.000	0.000
493	A	506	VAL	0	-0.020	-0.001	79.129	-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)