FMO DATABASE

FMODB ID: G6YQ1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	537
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10444116.888744
FMO2-HF: Nuclear repulsion	10237476.974471
FMO2-HF: Total energy	-206639.914273
FMO2-MP2: Total energy	-207241.670933

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.
-26.124	-17.308	3.78	-5.355	-7.241	0.008

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 : -0.006 / 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	27	ILE	0	-0.024	-0.020	3.624	-3.474	-1.657	0.002	-0.826	-0.992	0.003
4	A	28	ILE	0	0.005	-0.002	5.247	0.877	0.931	-0.001	-0.003	-0.050	0.000
5	A	29	GLY	0	0.048	0.013	8.698	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	30	ASN	0	-0.002	0.024	9.002	0.154	0.154	0.000	0.000	0.000	0.000
7	A	31	GLN	0	-0.004	0.008	9.461	-0.141	-0.141	0.000	0.000	0.000	0.000
8	A	32	LYS	1	0.930	0.955	11.902	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	33	LEU	0	-0.002	0.005	9.415	0.144	0.144	0.000	0.000	0.000	0.000
10	A	34	THR	0	0.015	-0.008	10.067	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	35	ILE	0	0.024	-0.015	11.665	0.143	0.143	0.000	0.000	0.000	0.000
12	A	36	ASN	0	-0.011	-0.006	8.254	0.095	0.095	0.000	0.000	0.000	0.000
13	A	37	ASP	-1	-0.835	-0.881	6.918	3.841	3.841	0.000	0.000	0.000	0.000
14	A	38	VAL	0	-0.001	-0.011	7.964	0.243	0.243	0.000	0.000	0.000	0.000
15	A	39	ALA	0	0.017	0.021	10.649	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	40	ARG	1	0.914	0.943	2.153	-19.665	-18.466	1.932	-1.278	-1.853	0.022
17	A	41	VAL	0	0.005	0.015	5.682	-0.171	-0.171	0.000	0.000	0.000	0.000
18	A	42	ALA	0	-0.047	-0.018	7.732	-0.452	-0.452	0.000	0.000	0.000	0.000
19	A	43	ARG	1	0.812	0.878	11.227	-1.101	-1.101	0.000	0.000	0.000	0.000
20	A	44	ASN	0	0.013	0.002	8.167	-0.389	-0.389	0.000	0.000	0.000	0.000
21	A	45	GLY	0	-0.008	0.019	8.344	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	46	THR	0	-0.094	-0.048	2.626	-0.720	0.497	1.239	-0.762	-1.694	0.007
23	A	47	LEU	0	0.025	0.013	2.924	-1.860	-0.597	0.237	-0.403	-1.098	-0.002
24	A	48	VAL	0	0.011	0.001	2.867	-4.543	-1.737	0.367	-1.971	-1.202	-0.021
25	A	49	SER	0	-0.040	-0.022	3.817	-0.148	0.317	0.005	-0.111	-0.359	-0.001
26	A	50	LEU	0	0.002	0.009	5.163	0.086	0.081	-0.001	-0.001	0.007	0.000
27	A	51	THR	0	-0.034	-0.041	8.096	-0.164	-0.164	0.000	0.000	0.000	0.000
28	A	52	ASN	0	0.011	-0.003	9.303	0.026	0.026	0.000	0.000	0.000	0.000
29	A	53	ASN	0	-0.043	-0.028	11.631	0.114	0.114	0.000	0.000	0.000	0.000
30	A	54	THR	0	0.077	0.022	13.964	0.004	0.004	0.000	0.000	0.000	0.000
31	A	55	ASP	-1	-0.866	-0.915	17.345	-0.205	-0.205	0.000	0.000	0.000	0.000
32	A	56	ILE	0	-0.024	-0.011	13.876	0.020	0.020	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.039	-0.026	13.654	0.023	0.023	0.000	0.000	0.000	0.000
34	A	58	GLN	0	0.006	0.010	17.350	0.017	0.017	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.038	0.031	20.227	0.020	0.020	0.000	0.000	0.000	0.000
36	A	60	ILE	0	-0.034	-0.032	15.802	0.014	0.014	0.000	0.000	0.000	0.000
37	A	61	GLN	0	-0.098	-0.050	20.305	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	62	ALA	0	0.058	0.035	22.733	0.016	0.016	0.000	0.000	0.000	0.000
39	A	63	SER	0	-0.004	0.000	23.248	0.014	0.014	0.000	0.000	0.000	0.000
40	A	64	CYS	0	-0.080	-0.033	23.785	0.012	0.012	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.813	-0.903	25.880	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	66	TYR	0	-0.030	-0.017	28.570	0.011	0.011	0.000	0.000	0.000	0.000
43	A	67	ILE	0	0.008	-0.017	28.529	0.008	0.008	0.000	0.000	0.000	0.000
44	A	68	ASN	0	-0.048	-0.010	29.989	0.005	0.005	0.000	0.000	0.000	0.000
45	A	69	ASN	0	0.026	0.009	31.709	0.004	0.004	0.000	0.000	0.000	0.000
46	A	70	ALA	0	0.012	0.014	33.855	0.005	0.005	0.000	0.000	0.000	0.000
47	A	71	VAL	0	-0.031	-0.020	33.550	0.006	0.006	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.921	-0.969	35.366	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.034	-0.012	37.932	0.003	0.003	0.000	0.000	0.000	0.000
50	A	74	GLY	0	-0.077	-0.031	39.499	0.003	0.003	0.000	0.000	0.000	0.000
51	A	75	GLU	-1	-0.922	-0.955	37.945	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	76	PRO	0	-0.042	-0.012	38.503	0.000	0.000	0.000	0.000	0.000	0.000
53	A	77	ILE	0	0.031	0.025	33.030	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	TYR	0	0.003	-0.005	32.653	0.001	0.001	0.000	0.000	0.000	0.000
55	A	79	GLY	0	-0.004	-0.012	33.265	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.037	-0.023	31.454	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	81	THR	0	0.011	-0.017	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.010	-0.003	37.199	0.002	0.002	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.015	0.022	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	84	PHE	0	0.018	-0.004	32.478	0.002	0.002	0.000	0.000	0.000	0.000
61	A	85	GLY	0	0.043	0.018	36.374	0.001	0.001	0.000	0.000	0.000	0.000
62	A	86	GLY	0	-0.006	-0.019	37.887	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.046	-0.019	40.557	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	88	ALA	0	-0.031	-0.004	39.017	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.018	-0.020	40.695	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	90	VAL	0	-0.031	-0.004	42.320	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.023	0.009	41.754	0.000	0.000	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.040	-0.020	38.273	0.000	0.000	0.000	0.000	0.000	0.000
69	A	93	SER	0	0.006	0.002	40.206	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	94	ARG	1	0.964	0.958	38.191	0.035	0.035	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.960	-0.971	38.029	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	96	GLN	0	-0.024	-0.015	38.604	0.001	0.001	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.035	0.029	34.922	0.002	0.002	0.000	0.000	0.000	0.000
74	A	98	SER	0	0.011	-0.015	31.264	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	99	GLU	-1	-0.858	-0.933	32.663	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	100	LEU	0	0.010	0.027	34.354	0.003	0.003	0.000	0.000	0.000	0.000
77	A	101	GLN	0	-0.055	-0.033	29.319	0.007	0.007	0.000	0.000	0.000	0.000
78	A	102	THR	0	-0.017	-0.012	30.387	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	ASN	0	-0.063	-0.049	31.423	0.009	0.009	0.000	0.000	0.000	0.000
80	A	104	LEU	0	-0.023	0.004	29.568	0.006	0.006	0.000	0.000	0.000	0.000
81	A	105	VAL	0	-0.028	-0.029	27.469	0.008	0.008	0.000	0.000	0.000	0.000
82	A	106	TRP	0	-0.014	-0.001	30.053	0.009	0.009	0.000	0.000	0.000	0.000
83	A	107	PHE	0	0.003	0.008	33.294	0.006	0.006	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.022	-0.004	29.648	0.007	0.007	0.000	0.000	0.000	0.000
85	A	109	LYS	1	0.847	0.938	29.726	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	110	THR	0	-0.023	-0.026	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	111	GLY	0	-0.007	0.006	30.810	0.005	0.005	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.039	-0.022	31.844	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.016	0.001	31.656	0.009	0.009	0.000	0.000	0.000	0.000
90	A	114	ASN	0	-0.068	-0.057	29.106	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	115	LYS	1	0.874	0.944	24.996	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.023	0.011	22.029	0.011	0.011	0.000	0.000	0.000	0.000
93	A	117	PRO	0	0.026	0.017	20.098	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.056	0.013	17.405	0.024	0.024	0.000	0.000	0.000	0.000
95	A	119	ALA	0	0.033	0.020	14.877	0.000	0.000	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.792	-0.911	15.255	0.517	0.517	0.000	0.000	0.000	0.000
97	A	121	VAL	0	-0.033	-0.010	17.462	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.796	0.888	8.567	-0.534	-0.534	0.000	0.000	0.000	0.000
99	A	123	ALA	0	0.029	0.014	13.169	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	124	ALA	0	0.011	0.011	14.144	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	125	MET	0	-0.022	-0.015	14.001	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	126	LEU	0	0.019	0.022	8.730	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	127	LEU	0	-0.028	-0.012	12.021	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.784	0.886	14.917	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	129	ALA	0	0.031	0.017	11.908	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.035	-0.032	12.620	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	131	SER	0	0.014	0.002	13.776	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	132	HIS	0	-0.036	-0.051	16.405	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	133	MET	0	-0.055	-0.007	11.396	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.922	0.956	15.710	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.001	0.014	18.582	0.009	0.009	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.040	0.032	20.854	0.007	0.007	0.000	0.000	0.000	0.000
113	A	137	SER	0	-0.040	-0.045	21.602	0.012	0.012	0.000	0.000	0.000	0.000
114	A	138	GLY	0	0.026	0.011	23.619	0.007	0.007	0.000	0.000	0.000	0.000
115	A	139	ILE	0	-0.061	-0.021	19.524	0.005	0.005	0.000	0.000	0.000	0.000
116	A	140	ARG	1	0.848	0.890	20.966	0.103	0.103	0.000	0.000	0.000	0.000
117	A	141	LEU	0	0.052	0.018	14.250	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.896	-0.956	16.158	-0.214	-0.214	0.000	0.000	0.000	0.000
119	A	143	LEU	0	-0.006	-0.010	17.397	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	144	ILE	0	0.015	0.008	13.207	0.006	0.006	0.000	0.000	0.000	0.000
121	A	145	LYS	1	0.820	0.900	9.776	0.774	0.774	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.874	0.956	12.720	0.128	0.128	0.000	0.000	0.000	0.000
123	A	147	MET	0	0.038	0.026	13.316	0.039	0.039	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.787	-0.872	7.493	-1.077	-1.077	0.000	0.000	0.000	0.000
125	A	149	ILE	0	-0.007	-0.010	9.477	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	150	PHE	0	0.008	-0.010	11.776	0.030	0.030	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.027	-0.002	9.045	0.070	0.070	0.000	0.000	0.000	0.000
128	A	152	ASN	0	0.000	0.002	6.002	0.074	0.074	0.000	0.000	0.000	0.000
129	A	153	ALA	0	-0.018	0.004	9.185	0.043	0.043	0.000	0.000	0.000	0.000
130	A	154	GLY	0	0.018	0.026	12.368	0.042	0.042	0.000	0.000	0.000	0.000
131	A	155	VAL	0	-0.037	-0.025	13.671	0.024	0.024	0.000	0.000	0.000	0.000
132	A	156	THR	0	-0.031	-0.032	15.834	0.019	0.019	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.003	0.004	17.721	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	TYR	0	0.022	0.012	20.922	0.034	0.034	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.019	-0.005	21.798	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	160	TYR	0	-0.020	-0.001	24.558	0.009	0.009	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.804	-0.871	27.340	0.155	0.155	0.000	0.000	0.000	0.000
138	A	162	PHE	0	-0.023	-0.006	28.506	0.003	0.003	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.070	0.009	31.032	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	164	SER	0	-0.073	-0.032	27.897	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.001	0.001	30.557	0.007	0.007	0.000	0.000	0.000	0.000
142	A	166	GLY	0	-0.041	-0.079	28.718	0.003	0.003	0.000	0.000	0.000	0.000
143	A	168	MDO	0	0.170	0.124	27.285	0.004	0.004	0.000	0.000	0.000	0.000
144	A	170	ASP	-1	-0.926	-0.947	24.251	0.161	0.161	0.000	0.000	0.000	0.000
145	A	171	LEU	0	0.063	0.022	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.043	0.034	27.627	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	173	PRO	0	-0.024	-0.012	24.922	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.029	0.009	20.876	0.002	0.002	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.006	0.015	23.578	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	176	TYR	0	0.002	0.001	25.075	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	177	ILE	0	-0.004	0.004	18.872	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	178	THR	0	0.057	0.013	21.152	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	179	GLY	0	0.047	0.024	22.715	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	180	SER	0	-0.047	-0.043	21.632	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	181	LEU	0	-0.030	-0.006	16.620	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	182	ILE	0	-0.018	-0.013	20.405	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	183	GLY	0	-0.010	-0.006	23.323	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.024	-0.008	25.227	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.750	-0.864	28.277	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	186	PRO	0	0.003	-0.008	28.875	0.003	0.003	0.000	0.000	0.000	0.000
161	A	187	SER	0	-0.056	-0.050	30.308	0.008	0.008	0.000	0.000	0.000	0.000
162	A	188	PHE	0	-0.025	0.001	25.866	0.011	0.011	0.000	0.000	0.000	0.000
163	A	189	LYS	1	0.882	0.947	26.310	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	190	VAL	0	-0.014	-0.021	20.840	0.005	0.005	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.820	-0.899	18.939	0.122	0.122	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.004	-0.013	17.560	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	193	ASN	0	-0.036	-0.034	14.927	0.024	0.024	0.000	0.000	0.000	0.000
168	A	194	GLY	0	0.002	0.005	17.825	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.892	0.948	20.834	0.002	0.002	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.906	-0.938	22.660	0.056	0.056	0.000	0.000	0.000	0.000
171	A	197	MET	0	-0.070	-0.024	23.391	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	198	ASP	-1	-0.836	-0.893	25.671	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	199	ALA	0	0.046	0.023	23.458	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	200	PRO	0	0.015	0.010	23.727	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	201	THR	0	-0.033	-0.053	25.211	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	202	ALA	0	0.001	0.010	20.618	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.015	-0.003	19.930	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.900	0.946	21.880	0.037	0.037	0.000	0.000	0.000	0.000
179	A	205	GLN	0	-0.034	-0.016	21.413	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.048	-0.009	15.770	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	207	ASN	0	-0.075	-0.036	18.695	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	208	LEU	0	-0.014	0.000	16.643	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	209	SER	0	0.034	0.016	21.051	0.013	0.013	0.000	0.000	0.000	0.000
184	A	210	PRO	0	0.026	-0.004	22.984	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.049	-0.005	20.477	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	212	THR	0	0.003	0.000	25.049	0.010	0.010	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.012	-0.006	24.568	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	214	LEU	0	0.046	0.030	26.232	0.006	0.006	0.000	0.000	0.000	0.000
189	A	215	PRO	0	0.051	0.002	28.474	0.006	0.006	0.000	0.000	0.000	0.000
190	A	216	LYS	1	0.891	0.970	25.720	0.014	0.014	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.716	-0.829	23.715	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.036	0.016	24.574	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.004	0.004	26.028	0.011	0.011	0.000	0.000	0.000	0.000
194	A	220	ALA	0	0.001	0.008	23.031	0.013	0.013	0.000	0.000	0.000	0.000
195	A	221	MET	0	-0.034	-0.003	18.918	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.062	-0.022	22.212	0.020	0.020	0.000	0.000	0.000	0.000
197	A	223	ASN	0	-0.025	-0.005	24.983	0.025	0.025	0.000	0.000	0.000	0.000
198	A	224	GLY	0	0.064	0.027	23.421	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.023	-0.023	23.149	0.001	0.001	0.000	0.000	0.000	0.000
200	A	226	SER	0	0.013	0.011	18.350	0.013	0.013	0.000	0.000	0.000	0.000
201	A	227	VAL	0	0.043	0.025	19.145	0.046	0.046	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.055	0.023	20.876	0.039	0.039	0.000	0.000	0.000	0.000
203	A	229	THR	0	0.036	0.015	18.786	0.026	0.026	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.026	0.022	17.177	0.066	0.066	0.000	0.000	0.000	0.000
205	A	231	ILE	0	-0.026	-0.024	17.798	0.071	0.071	0.000	0.000	0.000	0.000
206	A	232	ALA	0	0.036	0.012	20.243	0.033	0.033	0.000	0.000	0.000	0.000
207	A	233	ALA	0	-0.024	-0.016	15.508	0.027	0.027	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.032	-0.028	14.904	0.205	0.205	0.000	0.000	0.000	0.000
209	A	235	CYS	0	-0.018	-0.002	17.139	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	236	VAL	0	0.030	0.020	19.042	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	237	TYR	0	0.007	0.009	12.093	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	238	ASP	-1	-0.720	-0.833	17.086	0.629	0.629	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.027	-0.042	19.378	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	240	GLN	0	-0.021	-0.003	17.826	0.019	0.019	0.000	0.000	0.000	0.000
215	A	241	ILE	0	0.056	0.030	15.895	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	242	LEU	0	0.008	0.009	20.326	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	243	THR	0	-0.037	-0.034	23.739	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	244	ALA	0	-0.004	0.010	22.171	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	245	ILE	0	0.027	0.007	22.066	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	246	ALA	0	0.001	0.004	25.528	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	247	MET	0	-0.036	-0.007	27.536	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	248	GLY	0	0.051	0.016	27.798	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	249	VAL	0	-0.026	-0.018	29.082	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	250	HIS	0	0.079	0.046	31.567	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	251	ALA	0	0.012	0.011	31.928	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	252	LEU	0	-0.041	-0.004	31.529	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	253	ASP	-1	-0.806	-0.930	34.910	0.154	0.154	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.051	-0.042	35.894	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	255	GLN	0	-0.018	0.001	34.472	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	256	ALA	0	0.026	0.020	39.123	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.006	0.002	41.009	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	258	ASN	0	-0.120	-0.056	42.860	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.043	0.022	42.614	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.067	-0.069	42.949	0.001	0.001	0.000	0.000	0.000	0.000
235	A	261	ASN	0	-0.017	-0.028	39.118	0.003	0.003	0.000	0.000	0.000	0.000
236	A	262	GLN	0	-0.003	0.006	40.244	0.002	0.002	0.000	0.000	0.000	0.000
237	A	263	SER	0	-0.005	-0.014	40.432	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	264	PHE	0	-0.002	0.009	36.289	0.004	0.004	0.000	0.000	0.000	0.000
239	A	265	HIS	0	0.062	0.053	37.653	0.009	0.009	0.000	0.000	0.000	0.000
240	A	266	PRO	0	0.069	0.017	37.125	0.000	0.000	0.000	0.000	0.000	0.000
241	A	267	PHE	0	-0.032	-0.003	38.817	0.000	0.000	0.000	0.000	0.000	0.000
242	A	268	ILE	0	-0.015	-0.008	41.354	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	269	HIS	0	0.017	-0.007	37.046	0.003	0.003	0.000	0.000	0.000	0.000
244	A	270	ASN	0	-0.020	-0.011	37.484	0.006	0.006	0.000	0.000	0.000	0.000
245	A	271	SER	0	-0.043	-0.011	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	272	LYS	1	0.829	0.908	39.505	-0.138	-0.138	0.000	0.000	0.000	0.000
247	A	273	PRO	0	0.044	0.031	36.998	0.007	0.007	0.000	0.000	0.000	0.000
248	A	274	HIS	0	-0.035	-0.015	34.815	0.007	0.007	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.030	0.004	30.010	0.001	0.001	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.066	0.054	29.809	0.008	0.008	0.000	0.000	0.000	0.000
251	A	277	GLN	0	-0.027	-0.032	30.869	0.002	0.002	0.000	0.000	0.000	0.000
252	A	278	LEU	0	-0.023	-0.018	32.826	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	279	TRP	0	0.005	0.013	24.004	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.015	-0.002	29.888	0.002	0.002	0.000	0.000	0.000	0.000
255	A	281	ALA	0	-0.048	-0.028	31.136	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.886	-0.942	29.994	0.195	0.195	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.060	0.019	25.200	0.002	0.002	0.000	0.000	0.000	0.000
258	A	284	MET	0	-0.054	-0.013	29.610	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	285	ILE	0	-0.020	-0.008	32.580	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	286	SER	0	-0.021	-0.010	28.827	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	287	LEU	0	-0.039	-0.016	27.909	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	288	LEU	0	-0.008	0.013	30.926	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	289	ALA	0	-0.015	0.009	32.812	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	290	ASN	0	-0.048	-0.045	33.821	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	291	SER	0	0.036	0.014	36.540	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	292	GLN	0	-0.004	-0.011	37.740	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	293	LEU	0	-0.051	-0.024	38.827	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	294	VAL	0	0.003	0.020	39.295	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	295	ARG	1	0.762	0.873	41.627	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	296	ASP	-1	-0.875	-0.925	42.125	0.104	0.104	0.000	0.000	0.000	0.000
271	A	297	GLU	-1	-0.788	-0.860	43.626	0.084	0.084	0.000	0.000	0.000	0.000
272	A	298	LEU	0	0.015	0.004	39.008	0.000	0.000	0.000	0.000	0.000	0.000
273	A	299	ASP	-1	-0.856	-0.937	43.609	0.078	0.078	0.000	0.000	0.000	0.000
274	A	300	GLY	0	-0.031	-0.006	46.954	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.780	0.877	48.507	-0.068	-0.068	0.000	0.000	0.000	0.000
276	A	302	HIS	1	0.876	0.909	49.329	-0.074	-0.074	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.824	-0.884	51.582	0.062	0.062	0.000	0.000	0.000	0.000
278	A	304	TYR	0	0.005	-0.013	53.931	0.002	0.002	0.000	0.000	0.000	0.000
279	A	305	ARG	1	0.777	0.861	49.141	-0.082	-0.082	0.000	0.000	0.000	0.000
280	A	306	ASP	-1	-0.830	-0.917	55.136	0.059	0.059	0.000	0.000	0.000	0.000
281	A	307	HIS	0	-0.069	-0.038	55.387	0.000	0.000	0.000	0.000	0.000	0.000
282	A	308	GLU	-1	-0.890	-0.902	49.876	0.086	0.086	0.000	0.000	0.000	0.000
283	A	309	LEU	0	0.022	0.009	51.082	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	310	ILE	0	0.026	0.013	51.940	0.002	0.002	0.000	0.000	0.000	0.000
285	A	311	GLN	0	-0.044	-0.018	48.430	0.003	0.003	0.000	0.000	0.000	0.000
286	A	312	ASP	-1	-0.729	-0.843	43.896	0.104	0.104	0.000	0.000	0.000	0.000
287	A	313	ARG	1	0.994	0.990	45.584	-0.090	-0.090	0.000	0.000	0.000	0.000
288	A	314	TYR	0	0.031	0.003	43.726	0.003	0.003	0.000	0.000	0.000	0.000
289	A	315	SER	0	0.023	0.015	40.076	0.001	0.001	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.030	0.029	39.193	0.008	0.008	0.000	0.000	0.000	0.000
291	A	317	ARG	1	0.885	0.934	39.774	-0.094	-0.094	0.000	0.000	0.000	0.000
292	A	318	CYS	0	-0.073	-0.044	40.793	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.037	0.040	33.582	0.006	0.006	0.000	0.000	0.000	0.000
294	A	320	PRO	0	0.044	0.018	34.654	0.009	0.009	0.000	0.000	0.000	0.000
295	A	321	GLN	0	-0.006	-0.019	35.246	0.011	0.011	0.000	0.000	0.000	0.000
296	A	322	TYR	0	-0.104	-0.052	35.223	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	323	LEU	0	0.025	-0.004	31.233	0.005	0.005	0.000	0.000	0.000	0.000
298	A	324	GLY	0	0.007	0.030	31.655	0.015	0.015	0.000	0.000	0.000	0.000
299	A	325	PRO	0	0.032	-0.001	31.335	0.014	0.014	0.000	0.000	0.000	0.000
300	A	326	ILE	0	0.014	0.023	29.077	0.008	0.008	0.000	0.000	0.000	0.000
301	A	327	VAL	0	0.008	0.008	26.434	0.019	0.019	0.000	0.000	0.000	0.000
302	A	328	ASP	-1	-0.818	-0.930	26.763	0.250	0.250	0.000	0.000	0.000	0.000
303	A	329	GLY	0	-0.022	-0.005	27.838	0.008	0.008	0.000	0.000	0.000	0.000
304	A	330	ILE	0	0.003	-0.013	22.986	0.013	0.013	0.000	0.000	0.000	0.000
305	A	331	SER	0	-0.019	-0.001	22.965	0.047	0.047	0.000	0.000	0.000	0.000
306	A	332	GLN	0	-0.017	0.001	23.378	0.029	0.029	0.000	0.000	0.000	0.000
307	A	333	ILE	0	0.018	0.002	23.141	0.001	0.001	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.005	0.007	19.386	0.013	0.013	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.913	0.949	19.837	-0.257	-0.257	0.000	0.000	0.000	0.000
310	A	336	GLN	0	-0.028	-0.014	21.638	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	337	ILE	0	0.037	0.015	18.237	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.811	-0.898	15.184	0.809	0.809	0.000	0.000	0.000	0.000
313	A	339	ILE	0	-0.029	-0.009	18.107	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	340	GLU	-1	-0.859	-0.888	20.676	0.176	0.176	0.000	0.000	0.000	0.000
315	A	341	ILE	0	-0.011	-0.023	14.609	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	342	ASN	0	-0.114	-0.062	15.070	-0.075	-0.075	0.000	0.000	0.000	0.000
317	A	343	SER	0	-0.043	-0.025	17.810	-0.051	-0.051	0.000	0.000	0.000	0.000
318	A	344	VAL	0	-0.008	0.007	20.012	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	345	THR	0	0.013	0.010	21.026	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	346	ASP	-1	-0.703	-0.863	23.109	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	347	ASN	0	-0.050	-0.004	25.622	0.001	0.001	0.000	0.000	0.000	0.000
322	A	348	PRO	0	0.027	0.010	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	349	LEU	0	-0.040	-0.016	25.934	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	350	ILE	0	-0.065	-0.041	26.698	0.001	0.001	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.801	-0.875	26.910	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	352	VAL	0	0.057	0.003	25.985	0.001	0.001	0.000	0.000	0.000	0.000
327	A	353	ASP	-1	-0.927	-0.944	27.797	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	354	ASN	0	-0.120	-0.069	30.203	0.004	0.004	0.000	0.000	0.000	0.000
329	A	355	GLN	0	-0.048	-0.023	31.329	0.001	0.001	0.000	0.000	0.000	0.000
330	A	356	ALA	0	0.002	0.012	32.277	0.004	0.004	0.000	0.000	0.000	0.000
331	A	357	SER	0	-0.004	0.003	31.626	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	358	TYR	0	-0.059	-0.047	31.293	0.005	0.005	0.000	0.000	0.000	0.000
333	A	359	HIS	0	0.016	0.000	32.248	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	360	GLY	0	0.030	0.005	31.998	0.002	0.002	0.000	0.000	0.000	0.000
335	A	361	GLY	0	0.022	-0.005	31.868	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	362	ASN	0	-0.069	-0.042	25.857	0.007	0.007	0.000	0.000	0.000	0.000
337	A	363	PHE	0	0.033	0.022	26.759	0.011	0.011	0.000	0.000	0.000	0.000
338	A	364	LEU	0	-0.026	0.011	27.835	0.009	0.009	0.000	0.000	0.000	0.000
339	A	365	GLY	0	0.059	0.023	27.323	0.007	0.007	0.000	0.000	0.000	0.000
340	A	366	GLN	0	0.021	-0.017	28.013	0.012	0.012	0.000	0.000	0.000	0.000
341	A	367	TYR	0	0.018	-0.005	25.986	0.005	0.005	0.000	0.000	0.000	0.000
342	A	368	VAL	0	0.008	0.020	23.633	0.018	0.018	0.000	0.000	0.000	0.000
343	A	369	GLY	0	0.051	0.016	26.149	0.007	0.007	0.000	0.000	0.000	0.000
344	A	370	MET	0	-0.018	-0.001	29.543	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	371	GLY	0	0.019	0.020	26.776	0.000	0.000	0.000	0.000	0.000	0.000
346	A	372	MET	0	-0.029	-0.009	23.251	0.024	0.024	0.000	0.000	0.000	0.000
347	A	373	ASP	-1	-0.713	-0.838	27.570	0.169	0.169	0.000	0.000	0.000	0.000
348	A	374	HIS	0	-0.011	-0.008	29.506	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	375	LEU	0	-0.012	-0.009	23.613	0.000	0.000	0.000	0.000	0.000	0.000
350	A	376	ARG	1	0.740	0.856	27.917	-0.197	-0.197	0.000	0.000	0.000	0.000
351	A	377	TYR	0	0.014	0.007	30.207	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	378	TYR	0	-0.013	-0.007	28.234	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	379	ILE	0	0.027	0.020	25.961	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	380	GLY	0	0.022	0.014	30.107	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	381	LEU	0	-0.040	-0.022	33.580	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	382	LEU	0	0.000	0.009	28.156	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.013	0.010	32.540	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	384	LYS	1	0.987	0.982	33.831	-0.140	-0.140	0.000	0.000	0.000	0.000
359	A	385	HIS	0	-0.034	-0.003	34.492	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	386	LEU	0	0.025	0.000	31.015	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	387	ASP	-1	-0.771	-0.864	35.738	0.137	0.137	0.000	0.000	0.000	0.000
362	A	388	VAL	0	-0.061	-0.030	38.522	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	389	GLN	0	-0.011	-0.005	36.771	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	390	ILE	0	0.017	0.006	36.244	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	391	ALA	0	-0.021	-0.005	40.277	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	392	LEU	0	-0.050	-0.016	42.580	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	393	LEU	0	-0.006	0.004	38.877	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	394	ALA	0	-0.036	-0.011	43.416	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	395	SER	0	0.031	0.005	45.354	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	396	PRO	0	-0.026	-0.010	48.567	0.001	0.001	0.000	0.000	0.000	0.000
371	A	397	GLU	-1	-0.918	-0.953	50.916	0.076	0.076	0.000	0.000	0.000	0.000
372	A	398	PHE	0	-0.113	-0.085	47.946	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	399	SER	0	0.051	0.048	46.275	0.002	0.002	0.000	0.000	0.000	0.000
374	A	400	ASN	0	0.011	-0.001	46.808	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	401	GLY	0	-0.007	-0.020	49.105	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	402	LEU	0	0.004	0.024	43.716	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	403	PRO	0	-0.001	-0.002	46.883	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	404	PRO	0	0.052	0.026	47.718	0.004	0.004	0.000	0.000	0.000	0.000
379	A	405	SER	0	-0.063	-0.039	45.758	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	406	LEU	0	0.037	0.026	41.180	0.003	0.003	0.000	0.000	0.000	0.000
381	A	407	LEU	0	-0.036	-0.012	44.491	0.001	0.001	0.000	0.000	0.000	0.000
382	A	408	GLY	0	0.054	0.029	45.676	0.000	0.000	0.000	0.000	0.000	0.000
383	A	409	ASN	0	-0.034	-0.013	46.322	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	410	ARG	1	0.933	0.949	49.491	-0.068	-0.068	0.000	0.000	0.000	0.000
385	A	411	GLU	-1	-0.922	-0.953	52.602	0.056	0.056	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.814	0.917	49.991	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	413	LYS	1	0.950	0.954	53.244	-0.056	-0.056	0.000	0.000	0.000	0.000
388	A	414	VAL	0	-0.006	-0.005	52.524	0.001	0.001	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.043	0.002	48.959	0.002	0.002	0.000	0.000	0.000	0.000
390	A	416	MET	0	-0.022	-0.020	48.691	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	417	GLY	0	-0.004	-0.008	45.551	0.003	0.003	0.000	0.000	0.000	0.000
392	A	418	LEU	0	-0.002	0.014	39.845	0.002	0.002	0.000	0.000	0.000	0.000
393	A	419	LYS	1	0.899	0.952	42.849	-0.080	-0.080	0.000	0.000	0.000	0.000
394	A	420	GLY	0	0.016	0.003	43.805	0.001	0.001	0.000	0.000	0.000	0.000
395	A	421	LEU	0	0.018	0.015	36.350	0.003	0.003	0.000	0.000	0.000	0.000
396	A	422	GLN	0	0.053	0.011	39.471	0.004	0.004	0.000	0.000	0.000	0.000
397	A	423	ILE	0	-0.012	0.005	41.216	0.003	0.003	0.000	0.000	0.000	0.000
398	A	424	CYS	0	0.012	-0.001	37.384	0.002	0.002	0.000	0.000	0.000	0.000
399	A	425	GLY	0	0.051	0.044	37.126	0.007	0.007	0.000	0.000	0.000	0.000
400	A	426	ASN	0	-0.066	-0.061	38.138	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	427	SER	0	-0.098	-0.048	39.225	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	428	ILE	0	0.001	0.000	33.407	0.001	0.001	0.000	0.000	0.000	0.000
403	A	429	MET	0	0.014	0.034	35.958	0.004	0.004	0.000	0.000	0.000	0.000
404	A	430	PRO	0	0.026	0.000	36.994	0.003	0.003	0.000	0.000	0.000	0.000
405	A	431	LEU	0	-0.008	0.017	35.415	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	432	LEU	0	0.013	0.014	30.973	0.003	0.003	0.000	0.000	0.000	0.000
407	A	433	THR	0	-0.041	-0.032	34.422	0.001	0.001	0.000	0.000	0.000	0.000
408	A	434	PHE	0	-0.071	-0.024	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	435	TYR	0	0.064	0.014	32.636	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	436	GLY	0	0.022	0.027	33.616	0.008	0.008	0.000	0.000	0.000	0.000
411	A	437	ASN	0	-0.096	-0.047	34.653	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	438	SER	0	-0.043	-0.022	34.923	0.010	0.010	0.000	0.000	0.000	0.000
413	A	439	ILE	0	-0.051	-0.050	32.765	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	440	ALA	0	0.002	0.004	33.131	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	441	ASP	-1	-0.904	-0.928	35.068	0.114	0.114	0.000	0.000	0.000	0.000
416	A	442	ARG	1	0.889	0.941	38.059	-0.116	-0.116	0.000	0.000	0.000	0.000
417	A	443	PHE	0	-0.033	-0.001	37.305	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	444	PRO	0	-0.033	0.001	38.201	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	445	THR	0	0.031	0.008	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	446	HIS	0	0.013	-0.009	43.017	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	447	ALA	0	-0.019	0.002	38.648	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	448	GLU	-1	-0.745	-0.865	37.404	0.041	0.041	0.000	0.000	0.000	0.000
423	A	449	GLN	0	0.022	0.015	40.160	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	450	PHE	0	-0.020	-0.014	43.006	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	451	ASN	0	-0.044	-0.015	37.625	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	452	GLN	0	-0.078	-0.040	34.773	0.008	0.008	0.000	0.000	0.000	0.000
427	A	453	ASN	0	-0.004	-0.007	38.588	0.008	0.008	0.000	0.000	0.000	0.000
428	A	454	ILE	0	0.035	0.016	37.063	0.003	0.003	0.000	0.000	0.000	0.000
429	A	455	ASN	0	-0.036	-0.030	34.630	0.005	0.005	0.000	0.000	0.000	0.000
430	A	456	SER	0	0.069	0.008	30.489	0.006	0.006	0.000	0.000	0.000	0.000
431	A	457	GLN	0	-0.065	-0.033	32.609	0.011	0.011	0.000	0.000	0.000	0.000
432	A	458	GLY	0	0.047	0.007	28.644	0.010	0.010	0.000	0.000	0.000	0.000
433	A	459	TYR	0	-0.018	-0.047	24.335	0.025	0.025	0.000	0.000	0.000	0.000
434	A	460	THR	0	0.049	0.020	27.480	0.015	0.015	0.000	0.000	0.000	0.000
435	A	461	SER	0	0.008	0.018	29.103	0.013	0.013	0.000	0.000	0.000	0.000
436	A	462	ALA	0	0.027	0.016	24.133	0.012	0.012	0.000	0.000	0.000	0.000
437	A	463	THR	0	0.044	0.015	25.383	0.022	0.022	0.000	0.000	0.000	0.000
438	A	464	LEU	0	-0.007	0.002	26.933	0.004	0.004	0.000	0.000	0.000	0.000
439	A	465	ALA	0	-0.016	-0.006	25.537	0.002	0.002	0.000	0.000	0.000	0.000
440	A	466	ARG	1	0.844	0.901	19.675	-0.436	-0.436	0.000	0.000	0.000	0.000
441	A	467	ARG	1	0.923	0.974	24.955	-0.181	-0.181	0.000	0.000	0.000	0.000
442	A	468	SER	0	-0.011	-0.025	28.177	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	469	VAL	0	-0.007	-0.004	22.085	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	470	ASP	-1	-0.864	-0.931	23.857	0.341	0.341	0.000	0.000	0.000	0.000
445	A	471	ILE	0	-0.040	-0.014	26.176	-0.012	-0.012	0.000	0.000	0.000	0.000
446	A	472	PHE	0	0.014	-0.011	26.446	-0.013	-0.013	0.000	0.000	0.000	0.000
447	A	473	GLN	0	0.060	0.029	22.012	0.026	0.026	0.000	0.000	0.000	0.000
448	A	474	ASN	0	-0.040	-0.024	26.573	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	475	TYR	0	-0.086	-0.073	29.761	-0.009	-0.009	0.000	0.000	0.000	0.000
450	A	476	VAL	0	0.025	0.003	26.793	-0.012	-0.012	0.000	0.000	0.000	0.000
451	A	477	ALA	0	0.018	0.009	28.531	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	478	ILE	0	-0.015	-0.010	29.882	-0.013	-0.013	0.000	0.000	0.000	0.000
453	A	479	ALA	0	-0.004	-0.014	32.043	-0.012	-0.012	0.000	0.000	0.000	0.000
454	A	480	LEU	0	0.020	0.018	27.098	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	481	MET	0	-0.063	-0.018	31.812	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	482	PHE	0	0.020	-0.007	34.516	-0.013	-0.013	0.000	0.000	0.000	0.000
457	A	483	GLY	0	0.079	0.042	34.892	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	484	VAL	0	-0.017	-0.008	32.267	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	485	GLN	0	0.014	0.001	35.397	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	486	ALA	0	-0.011	-0.005	38.734	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	487	VAL	0	0.037	0.014	35.989	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	488	ASP	-1	-0.697	-0.791	38.226	0.109	0.109	0.000	0.000	0.000	0.000
463	A	489	LEU	0	-0.032	-0.016	40.584	-0.008	-0.008	0.000	0.000	0.000	0.000
464	A	490	ARG	1	0.809	0.903	42.143	-0.101	-0.101	0.000	0.000	0.000	0.000
465	A	491	THR	0	-0.060	-0.045	40.779	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	492	TYR	0	0.010	0.016	43.244	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	493	LYS	1	0.830	0.918	46.240	-0.081	-0.081	0.000	0.000	0.000	0.000
468	A	494	LYS	1	0.857	0.939	43.583	-0.088	-0.088	0.000	0.000	0.000	0.000
469	A	495	THR	0	-0.017	-0.025	44.060	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	496	GLY	0	0.006	0.017	47.272	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	497	HIS	0	-0.092	-0.038	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	498	TYR	0	0.003	-0.012	42.024	0.002	0.002	0.000	0.000	0.000	0.000
473	A	499	ASP	-1	-0.789	-0.849	37.308	0.104	0.104	0.000	0.000	0.000	0.000
474	A	500	ALA	0	0.032	0.003	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	501	ARG	1	0.820	0.881	32.791	-0.106	-0.106	0.000	0.000	0.000	0.000
476	A	502	ALA	0	-0.010	-0.004	34.921	0.004	0.004	0.000	0.000	0.000	0.000
477	A	503	SER	0	-0.025	-0.022	37.429	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	504	LEU	0	-0.011	0.004	33.438	0.000	0.000	0.000	0.000	0.000	0.000
479	A	505	SER	0	0.018	0.011	32.901	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	506	PRO	0	0.005	-0.012	30.193	0.008	0.008	0.000	0.000	0.000	0.000
481	A	507	ALA	0	-0.010	0.007	27.774	0.009	0.009	0.000	0.000	0.000	0.000
482	A	508	THR	0	0.027	-0.005	28.015	0.011	0.011	0.000	0.000	0.000	0.000
483	A	509	GLU	-1	-0.874	-0.907	29.739	0.156	0.156	0.000	0.000	0.000	0.000
484	A	510	ARG	1	0.936	0.963	23.312	-0.263	-0.263	0.000	0.000	0.000	0.000
485	A	511	LEU	0	0.002	0.011	25.649	0.007	0.007	0.000	0.000	0.000	0.000
486	A	512	TYR	0	-0.075	-0.076	27.255	0.000	0.000	0.000	0.000	0.000	0.000
487	A	513	SER	0	-0.027	-0.060	28.676	-0.009	-0.009	0.000	0.000	0.000	0.000
488	A	514	ALA	0	-0.019	0.016	24.417	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	515	VAL	0	-0.007	-0.015	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	516	ARG	1	0.806	0.892	28.608	-0.131	-0.131	0.000	0.000	0.000	0.000
491	A	517	HIS	0	-0.029	-0.003	24.136	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	518	VAL	0	-0.024	-0.004	24.707	-0.008	-0.008	0.000	0.000	0.000	0.000
493	A	519	VAL	0	-0.060	-0.030	27.381	-0.008	-0.008	0.000	0.000	0.000	0.000
494	A	520	GLY	0	-0.026	0.004	30.653	-0.011	-0.011	0.000	0.000	0.000	0.000
495	A	521	GLN	0	0.001	0.016	32.110	-0.008	-0.008	0.000	0.000	0.000	0.000
496	A	522	LYS	1	0.966	0.969	32.597	-0.081	-0.081	0.000	0.000	0.000	0.000
497	A	523	PRO	0	0.043	0.027	33.499	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	524	THR	0	-0.025	-0.020	36.531	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	525	SER	0	0.036	0.022	39.899	0.002	0.002	0.000	0.000	0.000	0.000
500	A	526	ASP	-1	-0.877	-0.952	43.027	0.067	0.067	0.000	0.000	0.000	0.000
501	A	527	ARG	1	0.864	0.929	42.143	-0.069	-0.069	0.000	0.000	0.000	0.000
502	A	528	PRO	0	0.000	0.029	40.904	0.003	0.003	0.000	0.000	0.000	0.000
503	A	529	TYR	0	-0.067	-0.061	34.362	0.001	0.001	0.000	0.000	0.000	0.000
504	A	530	ILE	0	-0.007	-0.004	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	531	TRP	0	0.000	0.006	41.409	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	532	ASN	0	-0.037	-0.048	44.813	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	533	ASP	-1	-0.700	-0.855	44.712	0.085	0.085	0.000	0.000	0.000	0.000
508	A	534	ASN	0	-0.063	-0.043	44.401	0.001	0.001	0.000	0.000	0.000	0.000
509	A	535	GLU	-1	-0.826	-0.906	43.073	0.070	0.070	0.000	0.000	0.000	0.000
510	A	536	GLN	0	-0.030	-0.013	38.643	0.002	0.002	0.000	0.000	0.000	0.000
511	A	537	GLY	0	0.056	0.047	39.177	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	538	LEU	0	0.005	-0.025	37.259	0.007	0.007	0.000	0.000	0.000	0.000
513	A	539	ASP	-1	-0.857	-0.937	35.589	0.128	0.128	0.000	0.000	0.000	0.000
514	A	540	GLU	-1	-0.831	-0.903	33.357	0.127	0.127	0.000	0.000	0.000	0.000
515	A	541	HIS	0	0.030	0.027	31.772	0.016	0.016	0.000	0.000	0.000	0.000
516	A	542	ILE	0	0.026	0.024	30.842	0.015	0.015	0.000	0.000	0.000	0.000
517	A	543	ALA	0	-0.011	0.011	29.540	0.021	0.021	0.000	0.000	0.000	0.000
518	A	544	ARG	1	0.834	0.911	27.564	-0.122	-0.122	0.000	0.000	0.000	0.000
519	A	545	ILE	0	0.037	0.024	26.101	0.022	0.022	0.000	0.000	0.000	0.000
520	A	546	SER	0	-0.033	-0.035	25.193	0.025	0.025	0.000	0.000	0.000	0.000
521	A	547	ALA	0	-0.006	0.009	23.456	0.033	0.033	0.000	0.000	0.000	0.000
522	A	548	ASP	-1	-0.806	-0.913	21.682	0.389	0.389	0.000	0.000	0.000	0.000
523	A	549	ILE	0	-0.026	-0.024	20.452	0.048	0.048	0.000	0.000	0.000	0.000
524	A	550	ALA	0	0.002	0.002	19.523	0.063	0.063	0.000	0.000	0.000	0.000
525	A	551	ALA	0	-0.063	-0.026	17.266	0.071	0.071	0.000	0.000	0.000	0.000
526	A	552	GLY	0	-0.012	-0.003	15.591	0.074	0.074	0.000	0.000	0.000	0.000
527	A	553	GLY	0	-0.004	0.003	16.438	0.020	0.020	0.000	0.000	0.000	0.000
528	A	554	VAL	0	-0.003	-0.023	18.566	0.026	0.026	0.000	0.000	0.000	0.000
529	A	555	ILE	0	-0.035	-0.019	20.795	-0.015	-0.015	0.000	0.000	0.000	0.000
530	A	556	VAL	0	-0.001	0.006	17.136	-0.008	-0.008	0.000	0.000	0.000	0.000
531	A	557	GLN	0	-0.060	-0.030	16.058	-0.041	-0.041	0.000	0.000	0.000	0.000
532	A	558	ALA	0	-0.039	-0.006	18.712	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	559	VAL	0	-0.011	-0.011	21.393	-0.033	-0.033	0.000	0.000	0.000	0.000
534	A	560	GLN	0	-0.008	-0.008	14.706	0.079	0.079	0.000	0.000	0.000	0.000
535	A	561	ASP	-1	-0.880	-0.930	18.658	0.384	0.384	0.000	0.000	0.000	0.000
536	A	562	ILE	0	-0.080	-0.026	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
537	A	563	LEU	0	-0.042	-0.006	17.405	-0.004	-0.004	0.000	0.000	0.000	0.000

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