FMO DATABASE

FMODB ID: 85NJY

Calculation Name: 3CZO-A-Xray372

Preferred Name:

Target Type:

Ligand Name: {2-[(1s)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: MDO

PDB ID: 3CZO

Chain ID: A

ChEMBL ID:

UniProt ID: Q3M5Z3

Base Structure: X-ray

Registration Date: 2023-06-22

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	537
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10473704.673453
FMO2-HF: Nuclear repulsion	10267063.504588
FMO2-HF: Total energy	-206641.168865
FMO2-MP2: Total energy	-207242.819361

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:25:ASN)

Summations of interaction energy for fragment #1(A:25:ASN)

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.
-33.157	-28.739	15.004	-8.976	-10.446	-0.016

Interaction energy analysis for fragmet #1(A:25:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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	27	ILE	0	-0.012	-0.012	3.881	-3.677	-1.968	-0.005	-0.841	-0.863	0.004
4	A	28	ILE	0	0.004	0.005	5.667	0.932	0.932	0.000	0.000	0.000	0.000
5	A	29	GLY	0	0.046	0.016	8.879	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	30	ASN	0	0.020	0.032	9.670	0.163	0.163	0.000	0.000	0.000	0.000
7	A	31	GLN	0	-0.022	-0.004	9.082	-0.169	-0.169	0.000	0.000	0.000	0.000
8	A	32	LYS	1	0.928	0.961	12.505	-0.329	-0.329	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.003	0.013	8.681	0.161	0.161	0.000	0.000	0.000	0.000
10	A	34	THR	0	0.013	-0.018	9.324	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	35	ILE	0	0.015	-0.018	10.868	0.200	0.200	0.000	0.000	0.000	0.000
12	A	36	ASN	0	0.009	0.004	7.626	0.196	0.196	0.000	0.000	0.000	0.000
13	A	37	ASP	-1	-0.808	-0.864	6.067	5.383	5.383	0.000	0.000	0.000	0.000
14	A	38	VAL	0	-0.008	-0.004	7.483	0.066	0.066	0.000	0.000	0.000	0.000
15	A	39	ALA	0	0.035	0.022	10.316	-0.118	-0.118	0.000	0.000	0.000	0.000
16	A	40	ARG	1	0.868	0.922	1.922	-23.730	-24.260	5.050	-2.091	-2.430	0.033
17	A	41	VAL	0	0.007	0.009	5.312	-0.281	-0.281	0.000	0.000	0.000	0.000
18	A	42	ALA	0	-0.048	-0.015	7.222	-0.530	-0.530	0.000	0.000	0.000	0.000
19	A	43	ARG	1	0.819	0.884	10.485	-1.254	-1.254	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.023	-0.016	7.834	-0.221	-0.221	0.000	0.000	0.000	0.000
21	A	45	GLY	0	0.025	0.024	8.056	0.004	0.004	0.000	0.000	0.000	0.000
22	A	46	THR	0	-0.088	-0.040	2.296	-0.291	0.302	2.366	-0.990	-1.969	0.004
23	A	47	LEU	0	0.036	0.018	2.852	-2.242	-0.330	0.318	-0.834	-1.396	0.000
24	A	48	VAL	0	0.017	0.003	2.037	-9.535	-9.180	7.275	-4.191	-3.439	-0.057
25	A	49	SER	0	-0.046	-0.025	3.508	0.456	0.844	0.001	-0.028	-0.361	0.000
26	A	50	LEU	0	0.002	-0.005	5.166	0.142	0.133	-0.001	-0.001	0.012	0.000
27	A	51	THR	0	-0.044	-0.042	8.350	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	52	ASN	0	0.005	-0.002	9.658	0.021	0.021	0.000	0.000	0.000	0.000
29	A	53	ASN	0	-0.053	-0.035	12.028	0.122	0.122	0.000	0.000	0.000	0.000
30	A	54	THR	0	0.049	0.016	14.546	0.010	0.010	0.000	0.000	0.000	0.000
31	A	55	ASP	-1	-0.850	-0.908	17.964	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	56	ILE	0	0.006	-0.004	14.100	0.024	0.024	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.034	-0.022	13.661	0.026	0.026	0.000	0.000	0.000	0.000
34	A	58	GLN	0	-0.004	0.004	17.483	0.024	0.024	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.048	0.032	20.496	0.024	0.024	0.000	0.000	0.000	0.000
36	A	60	ILE	0	-0.042	-0.026	15.805	0.016	0.016	0.000	0.000	0.000	0.000
37	A	61	GLN	0	-0.108	-0.051	20.246	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	62	ALA	0	0.062	0.035	22.654	0.019	0.019	0.000	0.000	0.000	0.000
39	A	63	SER	0	-0.013	-0.014	23.009	0.018	0.018	0.000	0.000	0.000	0.000
40	A	64	CYS	0	-0.074	-0.033	23.717	0.015	0.015	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.801	-0.900	25.792	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	66	TYR	0	-0.015	0.002	28.533	0.012	0.012	0.000	0.000	0.000	0.000
43	A	67	ILE	0	0.003	-0.006	28.140	0.010	0.010	0.000	0.000	0.000	0.000
44	A	68	ASN	0	-0.081	-0.038	29.878	0.004	0.004	0.000	0.000	0.000	0.000
45	A	69	ASN	0	0.063	0.032	31.657	0.005	0.005	0.000	0.000	0.000	0.000
46	A	70	ALA	0	0.026	0.028	33.709	0.006	0.006	0.000	0.000	0.000	0.000
47	A	71	VAL	0	-0.038	-0.019	33.412	0.007	0.007	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.927	-0.971	34.707	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.042	-0.024	37.634	0.004	0.004	0.000	0.000	0.000	0.000
50	A	74	GLY	0	-0.074	-0.027	38.928	0.004	0.004	0.000	0.000	0.000	0.000
51	A	75	GLU	-1	-0.908	-0.959	37.509	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	76	PRO	0	-0.046	-0.016	38.206	0.000	0.000	0.000	0.000	0.000	0.000
53	A	77	ILE	0	0.034	0.030	33.029	0.002	0.002	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.002	-0.002	32.147	0.000	0.000	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.005	-0.003	33.044	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.053	-0.029	31.103	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	81	THR	0	0.020	-0.018	33.715	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.012	-0.005	36.867	0.002	0.002	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.020	0.015	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	84	PHE	0	0.027	0.008	31.883	0.002	0.002	0.000	0.000	0.000	0.000
61	A	85	GLY	0	0.046	0.013	35.468	0.001	0.001	0.000	0.000	0.000	0.000
62	A	86	GLY	0	-0.017	-0.032	37.044	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.054	-0.027	39.771	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	88	ALA	0	-0.011	0.001	38.563	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.021	-0.014	40.185	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	90	VAL	0	-0.036	-0.005	42.088	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.035	0.016	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.036	-0.024	37.975	0.001	0.001	0.000	0.000	0.000	0.000
69	A	93	SER	0	0.006	0.005	40.215	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	94	ARG	1	0.935	0.946	38.153	0.041	0.041	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.942	-0.950	37.729	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	96	GLN	0	-0.013	-0.023	38.188	0.000	0.000	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.019	0.021	34.700	0.001	0.001	0.000	0.000	0.000	0.000
74	A	98	SER	0	0.012	-0.022	30.885	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	99	GLU	-1	-0.831	-0.921	32.023	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	100	LEU	0	-0.019	0.014	33.771	0.004	0.004	0.000	0.000	0.000	0.000
77	A	101	GLN	0	-0.049	-0.032	28.699	0.008	0.008	0.000	0.000	0.000	0.000
78	A	102	THR	0	-0.024	-0.014	29.402	0.000	0.000	0.000	0.000	0.000	0.000
79	A	103	ASN	0	-0.050	-0.050	30.820	0.011	0.011	0.000	0.000	0.000	0.000
80	A	104	LEU	0	-0.022	0.012	29.043	0.007	0.007	0.000	0.000	0.000	0.000
81	A	105	VAL	0	-0.019	-0.023	26.616	0.009	0.009	0.000	0.000	0.000	0.000
82	A	106	TRP	0	-0.013	-0.007	29.280	0.011	0.011	0.000	0.000	0.000	0.000
83	A	107	PHE	0	-0.018	-0.004	32.466	0.007	0.007	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.005	0.001	28.860	0.009	0.009	0.000	0.000	0.000	0.000
85	A	109	LYS	1	0.826	0.931	28.965	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	110	THR	0	-0.049	-0.044	31.165	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	111	GLY	0	0.014	0.000	29.928	0.006	0.006	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.045	-0.020	31.003	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.014	-0.003	31.130	0.010	0.010	0.000	0.000	0.000	0.000
90	A	114	ASN	0	-0.064	-0.055	28.362	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	115	LYS	1	0.818	0.917	24.490	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.001	0.003	21.322	0.014	0.014	0.000	0.000	0.000	0.000
93	A	117	PRO	0	0.033	0.015	19.392	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.052	0.017	17.069	0.026	0.026	0.000	0.000	0.000	0.000
95	A	119	ALA	0	0.039	0.024	14.201	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.778	-0.904	14.449	0.598	0.598	0.000	0.000	0.000	0.000
97	A	121	VAL	0	-0.032	-0.011	16.914	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.797	0.893	8.406	-0.453	-0.453	0.000	0.000	0.000	0.000
99	A	123	ALA	0	0.008	0.013	12.428	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	124	ALA	0	-0.003	0.001	13.597	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	125	MET	0	-0.035	-0.018	13.337	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	126	LEU	0	0.014	0.022	8.091	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	127	LEU	0	-0.016	-0.014	11.519	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.747	0.868	14.549	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	129	ALA	0	0.057	0.022	11.786	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.053	-0.052	12.457	-0.148	-0.148	0.000	0.000	0.000	0.000
107	A	131	SER	0	0.029	0.023	13.716	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	132	HIS	0	-0.049	-0.048	16.383	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	133	MET	0	-0.045	-0.012	11.283	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.851	0.923	15.344	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	135	GLY	0	-0.001	0.009	18.334	0.009	0.009	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.041	0.027	20.417	0.008	0.008	0.000	0.000	0.000	0.000
113	A	137	SER	0	-0.030	-0.046	21.374	0.016	0.016	0.000	0.000	0.000	0.000
114	A	138	GLY	0	0.033	0.023	23.456	0.012	0.012	0.000	0.000	0.000	0.000
115	A	139	ILE	0	-0.055	-0.028	19.731	0.009	0.009	0.000	0.000	0.000	0.000
116	A	140	ARG	1	0.810	0.868	20.757	0.121	0.121	0.000	0.000	0.000	0.000
117	A	141	LEU	0	0.053	0.018	13.921	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.877	-0.933	15.845	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	143	LEU	0	0.010	0.002	16.859	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	144	ILE	0	0.034	0.012	13.059	0.001	0.001	0.000	0.000	0.000	0.000
121	A	145	LYS	1	0.826	0.888	9.449	0.910	0.910	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.831	0.921	12.503	0.150	0.150	0.000	0.000	0.000	0.000
123	A	147	MET	0	0.020	0.018	12.827	0.044	0.044	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.796	-0.861	7.414	-1.255	-1.255	0.000	0.000	0.000	0.000
125	A	149	ILE	0	0.000	-0.006	8.885	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	150	PHE	0	0.002	-0.009	11.249	0.052	0.052	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.014	0.000	8.272	0.074	0.074	0.000	0.000	0.000	0.000
128	A	152	ASN	0	0.010	-0.001	5.420	0.006	0.006	0.000	0.000	0.000	0.000
129	A	153	ALA	0	-0.010	0.008	8.173	0.104	0.104	0.000	0.000	0.000	0.000
130	A	154	GLY	0	0.012	0.020	11.286	0.050	0.050	0.000	0.000	0.000	0.000
131	A	155	VAL	0	-0.036	-0.003	12.947	0.046	0.046	0.000	0.000	0.000	0.000
132	A	156	THR	0	-0.018	-0.021	14.945	0.005	0.005	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.013	-0.003	16.906	0.008	0.008	0.000	0.000	0.000	0.000
134	A	158	TYR	0	0.033	0.013	20.100	0.038	0.038	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.016	0.006	20.999	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	160	TYR	0	0.009	0.010	23.762	0.009	0.009	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.808	-0.872	26.577	0.175	0.175	0.000	0.000	0.000	0.000
138	A	162	PHE	0	-0.016	-0.008	27.963	0.005	0.005	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.070	0.010	30.198	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	164	SER	0	-0.095	-0.047	27.201	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	165	ILE	0	0.022	0.009	29.750	0.007	0.007	0.000	0.000	0.000	0.000
142	A	166	GLY	0	-0.009	-0.035	28.058	0.003	0.003	0.000	0.000	0.000	0.000
143	A	168	MDO	0	0.121	0.093	26.815	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	ASP	-1	-0.887	-0.938	23.489	0.183	0.183	0.000	0.000	0.000	0.000
145	A	171	LEU	0	0.038	0.012	25.557	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.054	0.046	26.969	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	173	PRO	0	-0.037	-0.017	24.295	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.033	0.017	20.261	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.002	0.013	23.074	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	176	TYR	0	0.003	0.001	24.159	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	177	ILE	0	0.015	0.016	18.171	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	178	THR	0	0.033	-0.006	20.606	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	179	GLY	0	0.045	0.013	22.269	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	180	SER	0	-0.065	-0.055	20.726	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	181	LEU	0	-0.029	-0.006	15.908	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	182	ILE	0	0.014	0.006	19.580	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	183	GLY	0	-0.001	-0.001	22.730	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.026	-0.006	24.471	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.745	-0.863	27.642	0.002	0.002	0.000	0.000	0.000	0.000
160	A	186	PRO	0	-0.005	-0.010	28.423	0.004	0.004	0.000	0.000	0.000	0.000
161	A	187	SER	0	-0.034	-0.035	29.706	0.009	0.009	0.000	0.000	0.000	0.000
162	A	188	PHE	0	0.011	0.018	25.082	0.012	0.012	0.000	0.000	0.000	0.000
163	A	189	LYS	1	0.852	0.939	25.165	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	190	VAL	0	0.013	-0.004	19.671	0.008	0.008	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.767	-0.880	18.692	0.133	0.133	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.024	-0.032	17.523	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	193	ASN	0	-0.044	-0.030	14.789	0.017	0.017	0.000	0.000	0.000	0.000
168	A	194	GLY	0	0.006	0.006	17.797	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.897	0.939	20.993	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.906	-0.944	22.454	0.058	0.058	0.000	0.000	0.000	0.000
171	A	197	MET	0	-0.063	-0.012	22.579	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	198	ASP	-1	-0.809	-0.880	24.742	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	199	ALA	0	0.038	0.026	22.786	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	200	PRO	0	0.014	0.004	23.063	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	201	THR	0	-0.046	-0.050	24.626	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	202	ALA	0	0.008	0.014	19.752	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.027	-0.005	19.472	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.901	0.940	21.368	0.033	0.033	0.000	0.000	0.000	0.000
179	A	205	GLN	0	-0.049	-0.022	20.488	0.000	0.000	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.041	-0.023	15.235	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	207	ASN	0	-0.076	-0.028	18.527	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	208	LEU	0	-0.017	0.001	16.472	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	209	SER	0	0.034	0.019	20.952	0.015	0.015	0.000	0.000	0.000	0.000
184	A	210	PRO	0	0.033	-0.001	22.613	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.073	-0.026	20.648	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	212	THR	0	0.029	0.017	25.117	0.010	0.010	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.015	0.000	24.247	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	214	LEU	0	0.041	0.036	25.973	0.007	0.007	0.000	0.000	0.000	0.000
189	A	215	PRO	0	0.068	0.008	28.195	0.006	0.006	0.000	0.000	0.000	0.000
190	A	216	LYS	1	0.845	0.944	25.815	0.019	0.019	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.718	-0.829	23.484	-0.123	-0.123	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.015	0.005	24.145	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.004	0.003	25.698	0.012	0.012	0.000	0.000	0.000	0.000
194	A	220	ALA	0	0.020	0.018	22.847	0.015	0.015	0.000	0.000	0.000	0.000
195	A	221	MET	0	-0.044	-0.007	18.421	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.049	-0.027	21.856	0.022	0.022	0.000	0.000	0.000	0.000
197	A	223	ASN	0	-0.017	-0.006	24.578	0.028	0.028	0.000	0.000	0.000	0.000
198	A	224	GLY	0	0.039	0.013	23.289	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.025	-0.036	22.516	0.003	0.003	0.000	0.000	0.000	0.000
200	A	226	SER	0	0.003	0.009	17.738	0.011	0.011	0.000	0.000	0.000	0.000
201	A	227	VAL	0	0.017	0.013	18.621	0.049	0.049	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.066	0.018	20.435	0.042	0.042	0.000	0.000	0.000	0.000
203	A	229	THR	0	0.023	0.007	18.281	0.032	0.032	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.023	0.015	16.533	0.076	0.076	0.000	0.000	0.000	0.000
205	A	231	ILE	0	-0.017	-0.009	17.238	0.085	0.085	0.000	0.000	0.000	0.000
206	A	232	ALA	0	0.047	0.012	19.649	0.042	0.042	0.000	0.000	0.000	0.000
207	A	233	ALA	0	-0.010	-0.004	15.115	0.029	0.029	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.009	-0.016	14.465	0.230	0.230	0.000	0.000	0.000	0.000
209	A	235	CYS	0	-0.009	0.006	16.697	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	236	VAL	0	0.005	0.014	18.384	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	237	TYR	0	0.014	0.007	11.950	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	238	ASP	-1	-0.730	-0.849	16.727	0.687	0.687	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.006	-0.025	19.217	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	240	GLN	0	-0.018	-0.001	17.460	0.023	0.023	0.000	0.000	0.000	0.000
215	A	241	ILE	0	0.037	0.026	15.506	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	242	LEU	0	-0.001	-0.005	19.913	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	243	THR	0	-0.032	-0.030	23.295	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	244	ALA	0	0.003	0.007	21.814	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	245	ILE	0	0.018	0.008	21.631	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	246	ALA	0	-0.002	0.001	25.125	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	247	MET	0	-0.026	-0.002	27.306	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	248	GLY	0	0.060	0.021	27.529	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	249	VAL	0	-0.041	-0.026	28.773	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	250	HIS	0	0.080	0.043	31.261	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	251	ALA	0	0.011	0.010	31.587	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	252	LEU	0	-0.040	0.002	31.409	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	253	ASP	-1	-0.821	-0.932	34.762	0.174	0.174	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.035	-0.028	35.478	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	255	GLN	0	-0.030	-0.004	34.322	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	256	ALA	0	0.030	0.015	38.938	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.025	-0.013	40.805	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	258	ASN	0	-0.096	-0.043	42.567	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.039	0.022	42.082	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.074	-0.070	42.448	0.002	0.002	0.000	0.000	0.000	0.000
235	A	261	ASN	0	0.014	-0.023	38.679	0.003	0.003	0.000	0.000	0.000	0.000
236	A	262	GLN	0	-0.002	0.009	39.791	0.003	0.003	0.000	0.000	0.000	0.000
237	A	263	SER	0	-0.011	-0.013	40.011	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	264	PHE	0	-0.001	0.004	35.849	0.005	0.005	0.000	0.000	0.000	0.000
239	A	265	HIS	0	0.055	0.042	37.202	0.010	0.010	0.000	0.000	0.000	0.000
240	A	266	PRO	0	0.057	0.020	36.494	0.000	0.000	0.000	0.000	0.000	0.000
241	A	267	PHE	0	-0.002	0.016	38.274	0.000	0.000	0.000	0.000	0.000	0.000
242	A	268	ILE	0	-0.011	0.004	40.804	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	269	HIS	0	-0.003	0.000	36.372	0.005	0.005	0.000	0.000	0.000	0.000
244	A	270	ASN	0	-0.032	-0.033	36.736	0.005	0.005	0.000	0.000	0.000	0.000
245	A	271	SER	0	-0.045	-0.024	38.920	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	272	LYS	1	0.858	0.931	38.573	-0.157	-0.157	0.000	0.000	0.000	0.000
247	A	273	PRO	0	0.048	0.039	36.455	0.009	0.009	0.000	0.000	0.000	0.000
248	A	274	HIS	0	-0.046	-0.027	34.459	0.009	0.009	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.032	0.007	29.571	0.002	0.002	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.070	0.035	28.988	0.009	0.009	0.000	0.000	0.000	0.000
251	A	277	GLN	0	-0.023	-0.027	29.976	0.001	0.001	0.000	0.000	0.000	0.000
252	A	278	LEU	0	-0.033	-0.020	32.198	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	279	TRP	0	0.023	0.019	23.574	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.019	0.004	29.309	0.003	0.003	0.000	0.000	0.000	0.000
255	A	281	ALA	0	-0.045	-0.022	30.759	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.866	-0.930	28.891	0.230	0.230	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.032	0.004	25.594	0.015	0.015	0.000	0.000	0.000	0.000
258	A	284	MET	0	-0.038	0.000	29.175	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	285	ILE	0	-0.035	-0.024	32.304	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	286	SER	0	-0.033	-0.023	28.592	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	287	LEU	0	-0.025	-0.012	27.766	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	288	LEU	0	-0.029	0.015	30.826	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	289	ALA	0	0.013	0.014	32.651	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	290	ASN	0	-0.046	-0.043	33.741	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	291	SER	0	0.006	-0.002	36.430	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	292	GLN	0	-0.045	-0.015	37.519	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	293	LEU	0	-0.045	-0.021	38.766	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	294	VAL	0	-0.002	0.015	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	295	ARG	1	0.743	0.854	41.199	-0.111	-0.111	0.000	0.000	0.000	0.000
270	A	296	ASP	-1	-0.836	-0.917	41.808	0.116	0.116	0.000	0.000	0.000	0.000
271	A	297	GLU	-1	-0.785	-0.860	43.214	0.094	0.094	0.000	0.000	0.000	0.000
272	A	298	LEU	0	-0.014	-0.008	38.762	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	299	ASP	-1	-0.861	-0.929	43.296	0.085	0.085	0.000	0.000	0.000	0.000
274	A	300	GLY	0	-0.015	-0.001	46.591	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.770	0.873	48.406	-0.074	-0.074	0.000	0.000	0.000	0.000
276	A	302	HIS	1	0.888	0.913	48.769	-0.083	-0.083	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.828	-0.887	50.925	0.070	0.070	0.000	0.000	0.000	0.000
278	A	304	TYR	0	-0.002	-0.018	53.540	0.002	0.002	0.000	0.000	0.000	0.000
279	A	305	ARG	1	0.779	0.869	49.310	-0.091	-0.091	0.000	0.000	0.000	0.000
280	A	306	ASP	-1	-0.852	-0.920	54.813	0.066	0.066	0.000	0.000	0.000	0.000
281	A	307	HIS	0	-0.066	-0.019	54.902	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	308	GLU	-1	-0.845	-0.914	49.556	0.096	0.096	0.000	0.000	0.000	0.000
283	A	309	LEU	0	0.000	-0.001	50.605	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	310	ILE	0	0.027	0.013	51.210	0.003	0.003	0.000	0.000	0.000	0.000
285	A	311	GLN	0	-0.024	-0.008	48.461	0.003	0.003	0.000	0.000	0.000	0.000
286	A	312	ASP	-1	-0.737	-0.840	43.917	0.116	0.116	0.000	0.000	0.000	0.000
287	A	313	ARG	1	1.004	1.000	44.983	-0.103	-0.103	0.000	0.000	0.000	0.000
288	A	314	TYR	0	0.038	-0.001	43.150	0.004	0.004	0.000	0.000	0.000	0.000
289	A	315	SER	0	0.012	0.007	39.466	0.002	0.002	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.026	0.026	38.637	0.009	0.009	0.000	0.000	0.000	0.000
291	A	317	ARG	1	0.884	0.921	39.316	-0.104	-0.104	0.000	0.000	0.000	0.000
292	A	318	CYS	0	-0.066	-0.037	40.302	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.038	0.047	33.184	0.005	0.005	0.000	0.000	0.000	0.000
294	A	320	PRO	0	0.037	0.012	33.987	0.010	0.010	0.000	0.000	0.000	0.000
295	A	321	GLN	0	-0.016	-0.018	34.672	0.014	0.014	0.000	0.000	0.000	0.000
296	A	322	TYR	0	-0.097	-0.049	34.550	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	323	LEU	0	0.037	0.003	30.683	0.006	0.006	0.000	0.000	0.000	0.000
298	A	324	GLY	0	0.011	0.022	31.062	0.017	0.017	0.000	0.000	0.000	0.000
299	A	325	PRO	0	0.018	-0.008	30.823	0.016	0.016	0.000	0.000	0.000	0.000
300	A	326	ILE	0	0.003	0.019	28.634	0.008	0.008	0.000	0.000	0.000	0.000
301	A	327	VAL	0	0.022	0.021	25.852	0.024	0.024	0.000	0.000	0.000	0.000
302	A	328	ASP	-1	-0.842	-0.917	26.135	0.283	0.283	0.000	0.000	0.000	0.000
303	A	329	GLY	0	0.003	0.002	27.269	0.010	0.010	0.000	0.000	0.000	0.000
304	A	330	ILE	0	0.003	-0.015	22.615	0.014	0.014	0.000	0.000	0.000	0.000
305	A	331	SER	0	-0.017	-0.017	22.500	0.054	0.054	0.000	0.000	0.000	0.000
306	A	332	GLN	0	-0.039	-0.006	22.908	0.030	0.030	0.000	0.000	0.000	0.000
307	A	333	ILE	0	0.017	0.006	22.678	0.002	0.002	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.014	0.008	18.894	0.014	0.014	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.911	0.953	19.449	-0.292	-0.292	0.000	0.000	0.000	0.000
310	A	336	GLN	0	-0.030	-0.019	21.155	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	337	ILE	0	0.034	0.018	17.822	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.813	-0.914	14.483	0.982	0.982	0.000	0.000	0.000	0.000
313	A	339	ILE	0	-0.044	-0.009	17.666	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	340	GLU	-1	-0.848	-0.892	20.273	0.199	0.199	0.000	0.000	0.000	0.000
315	A	341	ILE	0	-0.020	-0.018	14.043	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	342	ASN	0	-0.083	-0.041	14.479	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	343	SER	0	0.000	-0.007	17.555	-0.063	-0.063	0.000	0.000	0.000	0.000
318	A	344	VAL	0	0.012	0.011	19.889	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	345	THR	0	-0.026	-0.002	20.647	0.002	0.002	0.000	0.000	0.000	0.000
320	A	346	ASP	-1	-0.687	-0.837	22.729	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	347	ASN	0	0.030	0.013	25.033	0.004	0.004	0.000	0.000	0.000	0.000
322	A	348	PRO	0	0.032	0.015	28.706	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	349	LEU	0	-0.064	-0.022	25.844	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	350	ILE	0	-0.038	-0.022	26.410	0.001	0.001	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.818	-0.880	26.961	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	352	VAL	0	0.055	0.014	25.961	0.002	0.002	0.000	0.000	0.000	0.000
327	A	353	ASP	-1	-0.940	-0.954	27.645	-0.080	-0.080	0.000	0.000	0.000	0.000
328	A	354	ASN	0	-0.107	-0.071	30.350	0.004	0.004	0.000	0.000	0.000	0.000
329	A	355	GLN	0	-0.039	-0.017	31.534	0.002	0.002	0.000	0.000	0.000	0.000
330	A	356	ALA	0	0.004	0.013	32.397	0.004	0.004	0.000	0.000	0.000	0.000
331	A	357	SER	0	-0.015	-0.020	31.380	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	358	TYR	0	-0.068	-0.051	31.050	0.007	0.007	0.000	0.000	0.000	0.000
333	A	359	HIS	0	0.024	0.006	31.756	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	360	GLY	0	0.021	0.005	31.500	0.002	0.002	0.000	0.000	0.000	0.000
335	A	361	GLY	0	0.029	0.005	31.423	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	362	ASN	0	-0.059	-0.029	25.665	0.009	0.009	0.000	0.000	0.000	0.000
337	A	363	PHE	0	0.063	0.035	25.868	0.013	0.013	0.000	0.000	0.000	0.000
338	A	364	LEU	0	0.000	0.021	27.376	0.011	0.011	0.000	0.000	0.000	0.000
339	A	365	GLY	0	0.063	0.029	26.406	0.007	0.007	0.000	0.000	0.000	0.000
340	A	366	GLN	0	0.005	-0.033	27.109	0.012	0.012	0.000	0.000	0.000	0.000
341	A	367	TYR	0	-0.011	-0.012	25.402	0.005	0.005	0.000	0.000	0.000	0.000
342	A	368	VAL	0	0.019	0.018	23.029	0.021	0.021	0.000	0.000	0.000	0.000
343	A	369	GLY	0	0.056	0.023	25.383	0.009	0.009	0.000	0.000	0.000	0.000
344	A	370	MET	0	-0.032	-0.012	28.870	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	371	GLY	0	0.005	0.013	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	372	MET	0	-0.021	-0.007	22.638	0.028	0.028	0.000	0.000	0.000	0.000
347	A	373	ASP	-1	-0.671	-0.819	26.868	0.193	0.193	0.000	0.000	0.000	0.000
348	A	374	HIS	0	-0.017	-0.004	29.108	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	375	LEU	0	-0.012	-0.001	23.155	0.000	0.000	0.000	0.000	0.000	0.000
350	A	376	ARG	1	0.746	0.866	27.413	-0.222	-0.222	0.000	0.000	0.000	0.000
351	A	377	TYR	0	0.003	0.008	29.806	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	378	TYR	0	-0.015	-0.018	27.666	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	379	ILE	0	0.014	0.017	25.567	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	380	GLY	0	0.026	0.012	29.590	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	381	LEU	0	-0.034	-0.014	33.159	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	382	LEU	0	0.004	0.011	27.456	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.027	0.015	31.791	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	384	LYS	1	0.949	0.961	33.251	-0.159	-0.159	0.000	0.000	0.000	0.000
359	A	385	HIS	0	-0.045	-0.010	33.890	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	386	LEU	0	0.022	0.005	30.695	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	387	ASP	-1	-0.759	-0.859	35.415	0.154	0.154	0.000	0.000	0.000	0.000
362	A	388	VAL	0	-0.038	-0.012	38.246	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.004	0.005	36.511	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	390	ILE	0	0.019	0.012	35.858	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	391	ALA	0	-0.011	-0.004	39.975	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	392	LEU	0	-0.071	-0.027	42.242	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	393	LEU	0	0.023	-0.003	38.933	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	394	ALA	0	-0.048	-0.011	43.303	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	395	SER	0	0.028	0.013	45.174	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	396	PRO	0	-0.028	-0.005	48.497	0.001	0.001	0.000	0.000	0.000	0.000
371	A	397	GLU	-1	-0.900	-0.951	50.828	0.086	0.086	0.000	0.000	0.000	0.000
372	A	398	PHE	0	-0.108	-0.076	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	399	SER	0	0.021	0.028	45.830	0.001	0.001	0.000	0.000	0.000	0.000
374	A	400	ASN	0	0.055	0.033	46.413	0.000	0.000	0.000	0.000	0.000	0.000
375	A	401	GLY	0	0.000	0.017	48.636	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	402	LEU	0	-0.007	0.001	43.427	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	403	PRO	0	0.002	-0.011	46.790	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	404	PRO	0	0.035	0.022	47.384	0.005	0.005	0.000	0.000	0.000	0.000
379	A	405	SER	0	-0.048	-0.029	45.281	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	406	LEU	0	0.002	0.018	40.942	0.004	0.004	0.000	0.000	0.000	0.000
381	A	407	LEU	0	0.002	0.014	44.152	0.002	0.002	0.000	0.000	0.000	0.000
382	A	408	GLY	0	0.065	0.028	45.775	0.000	0.000	0.000	0.000	0.000	0.000
383	A	409	ASN	0	-0.083	-0.038	46.537	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	410	ARG	1	0.913	0.941	49.270	-0.078	-0.078	0.000	0.000	0.000	0.000
385	A	411	GLU	-1	-0.832	-0.910	52.762	0.068	0.068	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.853	0.926	49.670	-0.078	-0.078	0.000	0.000	0.000	0.000
387	A	413	LYS	1	0.842	0.898	53.269	-0.064	-0.064	0.000	0.000	0.000	0.000
388	A	414	VAL	0	0.006	0.011	52.405	0.000	0.000	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.050	-0.020	48.760	0.002	0.002	0.000	0.000	0.000	0.000
390	A	416	MET	0	-0.023	-0.024	48.264	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	417	GLY	0	0.012	0.002	45.129	0.003	0.003	0.000	0.000	0.000	0.000
392	A	418	LEU	0	-0.017	0.002	39.328	0.001	0.001	0.000	0.000	0.000	0.000
393	A	419	LYS	1	0.903	0.945	42.406	-0.092	-0.092	0.000	0.000	0.000	0.000
394	A	420	GLY	0	0.016	0.006	43.425	0.001	0.001	0.000	0.000	0.000	0.000
395	A	421	LEU	0	0.021	0.014	35.916	0.003	0.003	0.000	0.000	0.000	0.000
396	A	422	GLN	0	0.038	0.012	39.066	0.005	0.005	0.000	0.000	0.000	0.000
397	A	423	ILE	0	-0.006	0.004	40.917	0.004	0.004	0.000	0.000	0.000	0.000
398	A	424	CYS	0	-0.009	0.005	36.711	0.003	0.003	0.000	0.000	0.000	0.000
399	A	425	GLY	0	0.062	0.042	36.612	0.007	0.007	0.000	0.000	0.000	0.000
400	A	426	ASN	0	-0.050	-0.056	37.653	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	427	SER	0	-0.090	-0.043	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	428	ILE	0	0.008	-0.003	33.233	0.001	0.001	0.000	0.000	0.000	0.000
403	A	429	MET	0	0.010	0.026	35.624	0.006	0.006	0.000	0.000	0.000	0.000
404	A	430	PRO	0	0.016	0.001	36.684	0.004	0.004	0.000	0.000	0.000	0.000
405	A	431	LEU	0	-0.006	0.016	35.055	0.000	0.000	0.000	0.000	0.000	0.000
406	A	432	LEU	0	0.006	0.004	30.508	0.004	0.004	0.000	0.000	0.000	0.000
407	A	433	THR	0	-0.052	-0.043	33.925	0.001	0.001	0.000	0.000	0.000	0.000
408	A	434	PHE	0	-0.068	-0.012	36.357	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	435	TYR	0	0.067	0.019	32.229	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	436	GLY	0	0.017	0.019	33.195	0.008	0.008	0.000	0.000	0.000	0.000
411	A	437	ASN	0	-0.094	-0.042	34.210	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	438	SER	0	-0.032	-0.022	34.568	0.010	0.010	0.000	0.000	0.000	0.000
413	A	439	ILE	0	-0.053	-0.040	32.573	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	440	ALA	0	0.020	0.007	32.554	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	441	ASP	-1	-0.874	-0.914	34.530	0.129	0.129	0.000	0.000	0.000	0.000
416	A	442	ARG	1	0.822	0.912	37.553	-0.137	-0.137	0.000	0.000	0.000	0.000
417	A	443	PHE	0	-0.009	0.010	36.778	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	444	PRO	0	-0.026	-0.005	37.490	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	445	THR	0	0.024	0.009	40.065	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	446	HIS	0	0.030	0.004	42.376	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	447	ALA	0	-0.037	-0.011	37.648	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	448	GLU	-1	-0.764	-0.861	36.397	0.045	0.045	0.000	0.000	0.000	0.000
423	A	449	GLN	0	0.028	0.015	39.214	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	450	PHE	0	-0.005	-0.002	42.444	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	451	ASN	0	-0.046	-0.011	37.137	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	452	GLN	0	-0.075	-0.048	34.033	0.009	0.009	0.000	0.000	0.000	0.000
427	A	453	ASN	0	-0.045	-0.021	37.786	0.010	0.010	0.000	0.000	0.000	0.000
428	A	454	ILE	0	0.032	0.016	36.513	0.004	0.004	0.000	0.000	0.000	0.000
429	A	455	ASN	0	-0.015	-0.027	33.932	0.005	0.005	0.000	0.000	0.000	0.000
430	A	456	SER	0	0.056	0.011	29.950	0.007	0.007	0.000	0.000	0.000	0.000
431	A	457	GLN	0	-0.036	-0.016	32.099	0.013	0.013	0.000	0.000	0.000	0.000
432	A	458	GLY	0	0.046	0.010	27.947	0.012	0.012	0.000	0.000	0.000	0.000
433	A	459	TYR	0	-0.036	-0.050	23.966	0.027	0.027	0.000	0.000	0.000	0.000
434	A	460	THR	0	0.023	0.006	27.185	0.017	0.017	0.000	0.000	0.000	0.000
435	A	461	SER	0	0.014	-0.002	28.787	0.016	0.016	0.000	0.000	0.000	0.000
436	A	462	ALA	0	0.031	0.010	23.692	0.015	0.015	0.000	0.000	0.000	0.000
437	A	463	THR	0	0.005	0.001	25.134	0.024	0.024	0.000	0.000	0.000	0.000
438	A	464	LEU	0	0.005	0.007	26.628	0.006	0.006	0.000	0.000	0.000	0.000
439	A	465	ALA	0	-0.018	0.008	25.059	0.002	0.002	0.000	0.000	0.000	0.000
440	A	466	ARG	1	0.820	0.894	19.199	-0.494	-0.494	0.000	0.000	0.000	0.000
441	A	467	ARG	1	0.909	0.961	24.493	-0.203	-0.203	0.000	0.000	0.000	0.000
442	A	468	SER	0	-0.015	-0.035	27.907	-0.014	-0.014	0.000	0.000	0.000	0.000
443	A	469	VAL	0	0.003	-0.004	21.791	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	470	ASP	-1	-0.839	-0.920	23.302	0.396	0.396	0.000	0.000	0.000	0.000
445	A	471	ILE	0	-0.031	-0.012	25.665	-0.012	-0.012	0.000	0.000	0.000	0.000
446	A	472	PHE	0	0.016	-0.004	25.952	-0.014	-0.014	0.000	0.000	0.000	0.000
447	A	473	GLN	0	0.041	0.019	21.869	0.018	0.018	0.000	0.000	0.000	0.000
448	A	474	ASN	0	-0.036	-0.020	26.069	-0.018	-0.018	0.000	0.000	0.000	0.000
449	A	475	TYR	0	-0.076	-0.068	29.372	-0.011	-0.011	0.000	0.000	0.000	0.000
450	A	476	VAL	0	0.019	-0.001	26.269	-0.015	-0.015	0.000	0.000	0.000	0.000
451	A	477	ALA	0	0.007	0.007	28.236	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	478	ILE	0	-0.021	-0.020	29.642	-0.016	-0.016	0.000	0.000	0.000	0.000
453	A	479	ALA	0	-0.009	-0.006	31.635	-0.012	-0.012	0.000	0.000	0.000	0.000
454	A	480	LEU	0	0.013	0.002	26.754	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	481	MET	0	-0.061	-0.016	31.467	-0.017	-0.017	0.000	0.000	0.000	0.000
456	A	482	PHE	0	0.027	-0.007	34.125	-0.015	-0.015	0.000	0.000	0.000	0.000
457	A	483	GLY	0	0.076	0.044	34.846	-0.010	-0.010	0.000	0.000	0.000	0.000
458	A	484	VAL	0	-0.025	-0.021	31.922	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	485	GLN	0	0.005	-0.006	35.147	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	486	ALA	0	-0.029	-0.012	38.594	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	487	VAL	0	0.031	0.009	35.867	-0.009	-0.009	0.000	0.000	0.000	0.000
462	A	488	ASP	-1	-0.694	-0.787	38.288	0.126	0.126	0.000	0.000	0.000	0.000
463	A	489	LEU	0	-0.049	-0.026	40.668	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	490	ARG	1	0.790	0.883	42.048	-0.114	-0.114	0.000	0.000	0.000	0.000
465	A	491	THR	0	-0.006	-0.014	40.697	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	492	TYR	0	0.007	0.019	43.281	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	493	LYS	1	0.803	0.904	46.228	-0.094	-0.094	0.000	0.000	0.000	0.000
468	A	494	LYS	1	0.868	0.939	43.126	-0.099	-0.099	0.000	0.000	0.000	0.000
469	A	495	THR	0	-0.021	-0.015	44.276	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	496	GLY	0	-0.005	0.011	47.517	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	497	HIS	0	-0.076	-0.042	41.546	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	498	TYR	0	0.038	0.000	42.270	0.002	0.002	0.000	0.000	0.000	0.000
473	A	499	ASP	-1	-0.810	-0.859	37.270	0.123	0.123	0.000	0.000	0.000	0.000
474	A	500	ALA	0	0.058	0.015	36.943	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	501	ARG	1	0.851	0.899	32.750	-0.125	-0.125	0.000	0.000	0.000	0.000
476	A	502	ALA	0	-0.032	-0.005	35.371	0.002	0.002	0.000	0.000	0.000	0.000
477	A	503	SER	0	-0.074	-0.062	37.647	-0.009	-0.009	0.000	0.000	0.000	0.000
478	A	504	LEU	0	0.015	0.022	33.211	0.000	0.000	0.000	0.000	0.000	0.000
479	A	505	SER	0	0.012	0.012	32.409	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	506	PRO	0	-0.005	-0.018	30.177	0.008	0.008	0.000	0.000	0.000	0.000
481	A	507	ALA	0	0.000	0.018	27.572	0.010	0.010	0.000	0.000	0.000	0.000
482	A	508	THR	0	0.017	-0.018	27.739	0.013	0.013	0.000	0.000	0.000	0.000
483	A	509	GLU	-1	-0.864	-0.906	29.515	0.183	0.183	0.000	0.000	0.000	0.000
484	A	510	ARG	1	0.858	0.892	23.251	-0.306	-0.306	0.000	0.000	0.000	0.000
485	A	511	LEU	0	0.015	0.019	25.305	0.009	0.009	0.000	0.000	0.000	0.000
486	A	512	TYR	0	-0.050	-0.066	27.155	0.000	0.000	0.000	0.000	0.000	0.000
487	A	513	SER	0	-0.037	-0.064	28.719	-0.009	-0.009	0.000	0.000	0.000	0.000
488	A	514	ALA	0	-0.026	0.004	24.552	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	515	VAL	0	0.005	-0.005	26.322	0.000	0.000	0.000	0.000	0.000	0.000
490	A	516	ARG	1	0.796	0.881	28.690	-0.152	-0.152	0.000	0.000	0.000	0.000
491	A	517	HIS	0	-0.052	-0.014	24.378	-0.025	-0.025	0.000	0.000	0.000	0.000
492	A	518	VAL	0	-0.014	0.005	24.746	-0.010	-0.010	0.000	0.000	0.000	0.000
493	A	519	VAL	0	-0.057	-0.028	27.524	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	520	GLY	0	-0.028	-0.004	30.754	-0.014	-0.014	0.000	0.000	0.000	0.000
495	A	521	GLN	0	-0.015	-0.001	32.460	-0.009	-0.009	0.000	0.000	0.000	0.000
496	A	522	LYS	1	0.990	0.981	33.237	-0.099	-0.099	0.000	0.000	0.000	0.000
497	A	523	PRO	0	0.041	0.034	33.887	-0.007	-0.007	0.000	0.000	0.000	0.000
498	A	524	THR	0	-0.028	-0.024	36.949	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	525	SER	0	0.037	0.026	40.288	0.001	0.001	0.000	0.000	0.000	0.000
500	A	526	ASP	-1	-0.852	-0.923	43.258	0.078	0.078	0.000	0.000	0.000	0.000
501	A	527	ARG	1	0.809	0.895	42.172	-0.082	-0.082	0.000	0.000	0.000	0.000
502	A	528	PRO	0	-0.001	0.018	40.993	0.003	0.003	0.000	0.000	0.000	0.000
503	A	529	TYR	0	-0.055	-0.041	33.939	0.002	0.002	0.000	0.000	0.000	0.000
504	A	530	ILE	0	0.007	0.006	37.876	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	531	TRP	0	-0.005	0.004	41.270	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	532	ASN	0	-0.008	-0.027	44.776	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	533	ASP	-1	-0.732	-0.859	44.897	0.098	0.098	0.000	0.000	0.000	0.000
508	A	534	ASN	0	-0.023	-0.021	44.330	0.001	0.001	0.000	0.000	0.000	0.000
509	A	535	GLU	-1	-0.837	-0.901	43.323	0.085	0.085	0.000	0.000	0.000	0.000
510	A	536	GLN	0	-0.019	-0.016	38.490	0.003	0.003	0.000	0.000	0.000	0.000
511	A	537	GLY	0	0.060	0.047	38.533	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	538	LEU	0	0.014	-0.013	36.749	0.009	0.009	0.000	0.000	0.000	0.000
513	A	539	ASP	-1	-0.860	-0.937	35.467	0.149	0.149	0.000	0.000	0.000	0.000
514	A	540	GLU	-1	-0.791	-0.876	33.366	0.150	0.150	0.000	0.000	0.000	0.000
515	A	541	HIS	0	-0.001	0.017	31.795	0.019	0.019	0.000	0.000	0.000	0.000
516	A	542	ILE	0	0.024	0.017	30.884	0.016	0.016	0.000	0.000	0.000	0.000
517	A	543	ALA	0	-0.005	0.015	29.385	0.023	0.023	0.000	0.000	0.000	0.000
518	A	544	ARG	1	0.803	0.876	27.502	-0.142	-0.142	0.000	0.000	0.000	0.000
519	A	545	ILE	0	0.025	0.016	26.085	0.025	0.025	0.000	0.000	0.000	0.000
520	A	546	SER	0	-0.012	-0.030	25.167	0.028	0.028	0.000	0.000	0.000	0.000
521	A	547	ALA	0	-0.022	-0.001	23.326	0.037	0.037	0.000	0.000	0.000	0.000
522	A	548	ASP	-1	-0.793	-0.900	21.452	0.448	0.448	0.000	0.000	0.000	0.000
523	A	549	ILE	0	-0.015	-0.014	20.073	0.058	0.058	0.000	0.000	0.000	0.000
524	A	550	ALA	0	0.005	0.006	19.275	0.070	0.070	0.000	0.000	0.000	0.000
525	A	551	ALA	0	-0.066	-0.026	17.175	0.073	0.073	0.000	0.000	0.000	0.000
526	A	552	GLY	0	-0.018	0.002	15.169	0.093	0.093	0.000	0.000	0.000	0.000
527	A	553	GLY	0	-0.001	0.008	16.177	0.021	0.021	0.000	0.000	0.000	0.000
528	A	554	VAL	0	0.002	-0.016	18.784	0.021	0.021	0.000	0.000	0.000	0.000
529	A	555	ILE	0	-0.033	-0.026	21.059	-0.014	-0.014	0.000	0.000	0.000	0.000
530	A	556	VAL	0	0.000	0.008	16.917	-0.009	-0.009	0.000	0.000	0.000	0.000
531	A	557	GLN	0	-0.058	-0.043	16.270	-0.056	-0.056	0.000	0.000	0.000	0.000
532	A	558	ALA	0	-0.028	-0.002	18.837	-0.016	-0.016	0.000	0.000	0.000	0.000
533	A	559	VAL	0	-0.018	-0.011	21.401	-0.042	-0.042	0.000	0.000	0.000	0.000
534	A	560	GLN	0	0.004	0.006	14.434	0.096	0.096	0.000	0.000	0.000	0.000
535	A	561	ASP	-1	-0.841	-0.891	18.189	0.422	0.422	0.000	0.000	0.000	0.000
536	A	562	ILE	0	-0.037	-0.004	20.242	-0.021	-0.021	0.000	0.000	0.000	0.000
537	A	563	LEU	0	-0.075	-0.025	16.906	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ASN)