FMO DATABASE

FMODB ID: 176JZ

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:

Apendix: None

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	537
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10438756.334127
FMO2-HF: Nuclear repulsion	10232118.937294
FMO2-HF: Total energy	-206637.396833
FMO2-MP2: Total energy	-207239.365476

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.
-14.895	-8.323	1.11	-3.059	-4.621	0.001

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 : -0.030 / q_NPA : -0.034

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	-0.027	-0.019	3.475	-1.314	-0.002	0.003	-0.502	-0.812	0.001
4	A	28	ILE	0	0.015	0.004	4.931	0.678	0.729	-0.001	-0.004	-0.046	0.000
5	A	29	GLY	0	0.044	0.008	8.299	-0.156	-0.156	0.000	0.000	0.000	0.000
6	A	30	ASN	0	-0.001	0.014	9.002	0.077	0.077	0.000	0.000	0.000	0.000
7	A	31	GLN	0	-0.010	0.001	9.274	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	32	LYS	1	0.908	0.946	11.611	-0.368	-0.368	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.013	0.014	9.364	0.138	0.138	0.000	0.000	0.000	0.000
10	A	34	THR	0	0.037	0.040	10.450	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	35	ILE	0	0.024	-0.013	12.336	0.085	0.085	0.000	0.000	0.000	0.000
12	A	36	ASN	0	-0.011	-0.009	8.728	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	37	ASP	-1	-0.883	-0.948	7.841	3.069	3.069	0.000	0.000	0.000	0.000
14	A	38	VAL	0	-0.007	-0.015	8.487	0.061	0.061	0.000	0.000	0.000	0.000
15	A	39	ALA	0	0.024	0.024	10.859	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	40	ARG	1	0.918	0.961	2.767	-13.053	-11.720	0.215	-0.659	-0.889	0.008
17	A	41	VAL	0	0.013	0.008	5.621	-0.226	-0.226	0.000	0.000	0.000	0.000
18	A	42	ALA	0	-0.034	-0.011	7.751	-0.280	-0.280	0.000	0.000	0.000	0.000
19	A	43	ARG	1	0.836	0.893	11.309	-0.883	-0.883	0.000	0.000	0.000	0.000
20	A	44	ASN	0	0.005	0.000	8.567	-0.326	-0.326	0.000	0.000	0.000	0.000
21	A	45	GLY	0	-0.012	0.017	8.413	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	46	THR	0	-0.076	-0.034	2.502	-0.331	0.269	0.567	-0.291	-0.876	0.000
23	A	47	LEU	0	0.009	0.004	2.925	-1.242	-0.015	0.172	-0.410	-0.988	0.000
24	A	48	VAL	0	0.018	0.012	3.111	-0.596	0.803	0.135	-0.962	-0.571	-0.007
25	A	49	SER	0	-0.023	-0.019	3.448	-1.578	-0.913	0.020	-0.230	-0.455	-0.001
26	A	50	LEU	0	-0.027	0.000	5.031	-0.150	-0.165	-0.001	-0.001	0.016	0.000
27	A	51	THR	0	-0.029	-0.025	7.951	-0.271	-0.271	0.000	0.000	0.000	0.000
28	A	52	ASN	0	0.013	-0.005	9.181	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	53	ASN	0	-0.012	-0.012	11.635	0.088	0.088	0.000	0.000	0.000	0.000
30	A	54	THR	0	0.091	0.023	13.967	0.013	0.013	0.000	0.000	0.000	0.000
31	A	55	ASP	-1	-0.889	-0.924	17.325	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	56	ILE	0	-0.049	-0.019	13.673	0.019	0.019	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.044	-0.032	13.367	0.021	0.021	0.000	0.000	0.000	0.000
34	A	58	GLN	0	0.011	0.016	17.182	0.003	0.003	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.042	0.031	20.053	0.014	0.014	0.000	0.000	0.000	0.000
36	A	60	ILE	0	-0.035	-0.029	15.541	0.011	0.011	0.000	0.000	0.000	0.000
37	A	61	GLN	0	-0.061	-0.024	20.022	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	62	ALA	0	0.061	0.032	22.498	0.009	0.009	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.006	0.006	22.957	0.010	0.010	0.000	0.000	0.000	0.000
40	A	64	CYS	0	-0.073	-0.033	23.526	0.005	0.005	0.000	0.000	0.000	0.000
41	A	65	ASP	-1	-0.870	-0.932	25.567	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	66	TYR	0	-0.053	-0.028	28.298	0.006	0.006	0.000	0.000	0.000	0.000
43	A	67	ILE	0	0.012	-0.015	28.347	0.004	0.004	0.000	0.000	0.000	0.000
44	A	68	ASN	0	-0.045	-0.017	29.746	0.006	0.006	0.000	0.000	0.000	0.000
45	A	69	ASN	0	0.072	0.028	31.467	0.000	0.000	0.000	0.000	0.000	0.000
46	A	70	ALA	0	0.024	0.023	33.542	0.002	0.002	0.000	0.000	0.000	0.000
47	A	71	VAL	0	-0.050	-0.032	33.260	0.003	0.003	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.953	-0.978	35.722	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.041	-0.025	37.715	0.000	0.000	0.000	0.000	0.000	0.000
50	A	74	GLY	0	-0.085	-0.035	39.305	0.002	0.002	0.000	0.000	0.000	0.000
51	A	75	GLU	-1	-0.932	-0.959	38.008	0.010	0.010	0.000	0.000	0.000	0.000
52	A	76	PRO	0	-0.039	-0.004	38.336	0.001	0.001	0.000	0.000	0.000	0.000
53	A	77	ILE	0	0.025	0.018	32.874	0.002	0.002	0.000	0.000	0.000	0.000
54	A	78	TYR	0	0.010	0.001	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	79	GLY	0	-0.010	-0.016	33.369	0.002	0.002	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.046	-0.025	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	81	THR	0	0.017	-0.015	34.138	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.019	-0.008	37.256	0.001	0.001	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.024	0.026	37.435	0.000	0.000	0.000	0.000	0.000	0.000
60	A	84	PHE	0	0.020	-0.004	32.417	0.003	0.003	0.000	0.000	0.000	0.000
61	A	85	GLY	0	0.037	0.007	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	86	GLY	0	0.006	-0.014	38.122	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.046	-0.019	40.807	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	88	ALA	0	-0.030	-0.005	39.144	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.023	-0.020	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	90	VAL	0	-0.027	0.001	42.488	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.020	0.006	41.873	0.001	0.001	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.036	-0.019	38.420	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	93	SER	0	-0.003	-0.002	40.236	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	94	ARG	1	1.000	0.983	38.163	0.011	0.011	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.990	-0.999	38.059	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	96	GLN	0	0.020	0.016	38.733	0.002	0.002	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.034	0.027	34.887	0.003	0.003	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.044	-0.027	31.548	0.001	0.001	0.000	0.000	0.000	0.000
75	A	99	GLU	-1	-0.891	-0.960	32.919	0.014	0.014	0.000	0.000	0.000	0.000
76	A	100	LEU	0	0.007	0.030	34.636	0.004	0.004	0.000	0.000	0.000	0.000
77	A	101	GLN	0	-0.045	-0.026	29.597	0.011	0.011	0.000	0.000	0.000	0.000
78	A	102	THR	0	-0.003	-0.001	30.784	0.005	0.005	0.000	0.000	0.000	0.000
79	A	103	ASN	0	-0.002	-0.017	31.836	0.008	0.008	0.000	0.000	0.000	0.000
80	A	104	LEU	0	-0.019	-0.001	29.727	0.005	0.005	0.000	0.000	0.000	0.000
81	A	105	VAL	0	-0.033	-0.027	28.018	0.007	0.007	0.000	0.000	0.000	0.000
82	A	106	TRP	0	-0.020	-0.005	30.594	0.007	0.007	0.000	0.000	0.000	0.000
83	A	107	PHE	0	-0.012	0.008	33.906	0.004	0.004	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.009	0.002	30.115	0.006	0.006	0.000	0.000	0.000	0.000
85	A	109	LYS	1	0.878	0.955	30.444	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	110	THR	0	-0.031	-0.025	32.744	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	111	GLY	0	-0.006	0.004	30.970	0.005	0.005	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.037	-0.027	32.002	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.018	0.006	31.773	0.010	0.010	0.000	0.000	0.000	0.000
90	A	114	ASN	0	-0.030	-0.033	29.189	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	115	LYS	1	0.878	0.944	25.140	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.012	0.005	22.164	0.006	0.006	0.000	0.000	0.000	0.000
93	A	117	PRO	0	0.026	0.021	20.120	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.046	0.010	17.481	0.028	0.028	0.000	0.000	0.000	0.000
95	A	119	ALA	0	0.028	0.018	14.950	0.017	0.017	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.799	-0.921	15.309	0.458	0.458	0.000	0.000	0.000	0.000
97	A	121	VAL	0	-0.031	-0.015	17.548	0.004	0.004	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.800	0.885	8.678	-0.602	-0.602	0.000	0.000	0.000	0.000
99	A	123	ALA	0	0.030	0.015	13.242	0.025	0.025	0.000	0.000	0.000	0.000
100	A	124	ALA	0	0.008	0.010	14.219	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	125	MET	0	-0.022	-0.014	14.407	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	126	LEU	0	0.021	0.023	9.152	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	127	LEU	0	-0.024	-0.012	12.479	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.767	0.883	15.180	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	129	ALA	0	0.039	0.018	12.091	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.038	-0.035	12.549	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	131	SER	0	0.009	0.002	13.665	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	132	HIS	0	-0.030	-0.048	16.314	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	133	MET	0	-0.063	-0.012	11.130	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.941	0.962	15.335	-0.182	-0.182	0.000	0.000	0.000	0.000
111	A	135	GLY	0	-0.013	0.009	18.237	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.042	0.037	20.529	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	137	SER	0	-0.044	-0.048	21.480	0.008	0.008	0.000	0.000	0.000	0.000
114	A	138	GLY	0	0.018	0.011	23.356	0.001	0.001	0.000	0.000	0.000	0.000
115	A	139	ILE	0	-0.059	-0.020	19.440	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	140	ARG	1	0.877	0.900	20.777	0.032	0.032	0.000	0.000	0.000	0.000
117	A	141	LEU	0	0.049	0.020	13.866	0.008	0.008	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.937	-0.981	16.133	-0.114	-0.114	0.000	0.000	0.000	0.000
119	A	143	LEU	0	-0.004	-0.009	17.624	0.004	0.004	0.000	0.000	0.000	0.000
120	A	144	ILE	0	0.000	0.001	13.267	0.023	0.023	0.000	0.000	0.000	0.000
121	A	145	LYS	1	0.917	0.965	10.491	0.419	0.419	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.887	0.969	13.150	0.071	0.071	0.000	0.000	0.000	0.000
123	A	147	MET	0	0.024	0.020	13.857	0.028	0.028	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.861	-0.933	8.159	-0.284	-0.284	0.000	0.000	0.000	0.000
125	A	149	ILE	0	0.003	-0.002	10.268	0.069	0.069	0.000	0.000	0.000	0.000
126	A	150	PHE	0	0.003	-0.013	12.513	0.006	0.006	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.030	-0.003	9.455	0.013	0.013	0.000	0.000	0.000	0.000
128	A	152	ASN	0	0.017	0.016	6.931	0.301	0.301	0.000	0.000	0.000	0.000
129	A	153	ALA	0	-0.033	-0.010	9.829	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	154	GLY	0	0.018	0.021	12.638	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	155	VAL	0	-0.031	-0.024	13.902	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	156	THR	0	-0.029	-0.028	16.078	0.055	0.055	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.001	0.002	17.931	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	158	TYR	0	0.004	0.009	21.139	0.028	0.028	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.008	-0.002	22.185	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	160	TYR	0	-0.032	-0.010	24.716	0.002	0.002	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.824	-0.892	27.459	0.154	0.154	0.000	0.000	0.000	0.000
138	A	162	PHE	0	-0.026	-0.002	28.597	0.004	0.004	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.068	0.006	31.160	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	164	SER	0	-0.078	-0.047	27.826	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.001	-0.001	30.664	0.004	0.004	0.000	0.000	0.000	0.000
142	A	166	GLY	0	-0.029	-0.070	28.795	0.002	0.002	0.000	0.000	0.000	0.000
143	A	168	MDO	0	0.221	0.188	27.600	0.015	0.015	0.000	0.000	0.000	0.000
144	A	170	ASP	-1	-0.970	-0.971	24.425	0.196	0.196	0.000	0.000	0.000	0.000
145	A	171	LEU	0	0.051	0.014	26.428	0.001	0.001	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.038	0.034	28.156	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	173	PRO	0	-0.019	-0.013	24.982	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.023	0.005	21.170	0.005	0.005	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.007	0.006	24.162	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	176	TYR	0	-0.020	-0.009	25.372	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	177	ILE	0	-0.007	-0.006	19.447	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	178	THR	0	0.063	0.020	21.864	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	179	GLY	0	0.044	0.025	23.306	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	180	SER	0	-0.037	-0.030	22.507	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	181	LEU	0	-0.026	-0.006	17.237	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	182	ILE	0	-0.028	-0.017	21.091	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	183	GLY	0	-0.002	-0.007	23.915	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.036	-0.012	25.959	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.778	-0.907	28.958	0.010	0.010	0.000	0.000	0.000	0.000
160	A	186	PRO	0	0.006	-0.006	29.729	0.005	0.005	0.000	0.000	0.000	0.000
161	A	187	SER	0	-0.067	-0.044	30.852	0.007	0.007	0.000	0.000	0.000	0.000
162	A	188	PHE	0	-0.009	0.004	26.482	0.010	0.010	0.000	0.000	0.000	0.000
163	A	189	LYS	1	0.895	0.959	26.543	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	190	VAL	0	-0.012	-0.016	21.052	0.013	0.013	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.826	-0.907	19.099	0.088	0.088	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.010	-0.023	17.248	0.010	0.010	0.000	0.000	0.000	0.000
167	A	193	ASN	0	-0.031	-0.021	15.194	0.003	0.003	0.000	0.000	0.000	0.000
168	A	194	GLY	0	0.004	0.012	18.013	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.894	0.948	20.989	0.050	0.050	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.916	-0.942	22.869	0.054	0.054	0.000	0.000	0.000	0.000
171	A	197	MET	0	-0.058	-0.008	23.385	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	198	ASP	-1	-0.871	-0.922	25.937	0.002	0.002	0.000	0.000	0.000	0.000
173	A	199	ALA	0	0.038	0.023	24.202	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	200	PRO	0	0.014	0.009	24.618	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	201	THR	0	-0.034	-0.047	26.071	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	202	ALA	0	0.034	0.017	21.272	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.022	-0.001	20.711	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.934	0.977	22.702	0.033	0.033	0.000	0.000	0.000	0.000
179	A	205	GLN	0	-0.045	-0.018	22.310	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.052	-0.012	16.520	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	207	ASN	0	-0.050	-0.023	19.412	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	208	LEU	0	-0.020	-0.011	17.283	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	209	SER	0	0.035	0.014	21.659	0.008	0.008	0.000	0.000	0.000	0.000
184	A	210	PRO	0	0.011	-0.008	23.505	0.002	0.002	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.038	-0.003	20.890	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	212	THR	0	0.002	0.004	25.467	0.007	0.007	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.006	-0.002	24.817	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	214	LEU	0	0.047	0.033	26.124	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	215	PRO	0	0.047	0.001	28.590	0.008	0.008	0.000	0.000	0.000	0.000
190	A	216	LYS	1	0.917	0.988	25.907	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.715	-0.840	23.704	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.049	0.023	24.778	0.009	0.009	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.001	0.001	26.316	0.013	0.013	0.000	0.000	0.000	0.000
194	A	220	ALA	0	0.010	0.012	23.037	0.014	0.014	0.000	0.000	0.000	0.000
195	A	221	MET	0	-0.042	-0.006	19.322	0.016	0.016	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.063	-0.028	22.592	0.020	0.020	0.000	0.000	0.000	0.000
197	A	223	ASN	0	-0.016	0.008	25.392	0.017	0.017	0.000	0.000	0.000	0.000
198	A	224	GLY	0	0.038	0.002	23.621	0.001	0.001	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.022	-0.036	23.361	0.003	0.003	0.000	0.000	0.000	0.000
200	A	226	SER	0	0.016	0.014	18.676	0.009	0.009	0.000	0.000	0.000	0.000
201	A	227	VAL	0	0.046	0.029	19.223	0.041	0.041	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.062	0.022	20.933	0.026	0.026	0.000	0.000	0.000	0.000
203	A	229	THR	0	0.026	0.004	18.884	0.016	0.016	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.016	0.015	17.200	0.055	0.055	0.000	0.000	0.000	0.000
205	A	231	ILE	0	-0.036	-0.026	17.882	0.049	0.049	0.000	0.000	0.000	0.000
206	A	232	ALA	0	0.025	-0.005	20.467	0.020	0.020	0.000	0.000	0.000	0.000
207	A	233	ALA	0	-0.020	-0.012	16.035	0.021	0.021	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.019	-0.020	15.185	0.146	0.146	0.000	0.000	0.000	0.000
209	A	235	CYS	0	-0.031	0.000	17.683	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	236	VAL	0	0.031	0.025	19.738	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	237	TYR	0	0.000	0.012	12.958	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	238	ASP	-1	-0.725	-0.841	17.844	0.553	0.553	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.017	-0.032	20.166	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	240	GLN	0	-0.009	-0.004	18.341	0.017	0.017	0.000	0.000	0.000	0.000
215	A	241	ILE	0	0.059	0.029	16.693	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	242	LEU	0	-0.003	0.000	20.929	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	243	THR	0	-0.029	-0.022	24.361	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	244	ALA	0	-0.003	0.007	22.666	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	245	ILE	0	0.026	0.009	22.839	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	246	ALA	0	-0.009	-0.002	26.045	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	247	MET	0	-0.040	-0.006	27.891	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	248	GLY	0	0.048	0.015	28.246	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	249	VAL	0	-0.025	-0.017	29.483	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	250	HIS	0	0.082	0.042	32.048	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	251	ALA	0	0.017	0.016	32.296	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	252	LEU	0	-0.057	-0.010	31.736	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	253	ASP	-1	-0.797	-0.923	35.294	0.149	0.149	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.049	-0.043	36.446	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	255	GLN	0	-0.017	-0.012	34.848	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	256	ALA	0	0.029	0.022	39.499	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.004	0.003	41.392	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	258	ASN	0	-0.123	-0.066	43.189	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.034	0.017	42.942	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.065	-0.076	43.222	0.002	0.002	0.000	0.000	0.000	0.000
235	A	261	ASN	0	-0.011	-0.012	39.364	0.003	0.003	0.000	0.000	0.000	0.000
236	A	262	GLN	0	0.001	0.012	40.441	0.004	0.004	0.000	0.000	0.000	0.000
237	A	263	SER	0	-0.005	-0.016	40.793	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	264	PHE	0	-0.011	0.014	36.501	0.004	0.004	0.000	0.000	0.000	0.000
239	A	265	HIS	0	0.070	0.053	37.823	0.011	0.011	0.000	0.000	0.000	0.000
240	A	266	PRO	0	0.059	0.012	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	267	PHE	0	-0.044	-0.014	38.924	0.001	0.001	0.000	0.000	0.000	0.000
242	A	268	ILE	0	-0.026	-0.014	41.578	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	269	HIS	0	0.005	-0.034	37.310	0.003	0.003	0.000	0.000	0.000	0.000
244	A	270	ASN	0	0.018	0.015	37.575	0.011	0.011	0.000	0.000	0.000	0.000
245	A	271	SER	0	-0.056	-0.014	39.597	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	272	LYS	1	0.868	0.937	40.165	-0.149	-0.149	0.000	0.000	0.000	0.000
247	A	273	PRO	0	0.042	0.033	37.229	0.007	0.007	0.000	0.000	0.000	0.000
248	A	274	HIS	0	-0.026	-0.014	35.131	0.009	0.009	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.020	0.000	30.225	0.000	0.000	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.066	0.053	30.168	0.008	0.008	0.000	0.000	0.000	0.000
251	A	277	GLN	0	-0.019	-0.027	31.232	0.002	0.002	0.000	0.000	0.000	0.000
252	A	278	LEU	0	-0.047	-0.026	32.905	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	279	TRP	0	0.006	0.013	24.441	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.015	-0.001	30.131	0.001	0.001	0.000	0.000	0.000	0.000
255	A	281	ALA	0	-0.046	-0.029	31.459	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.889	-0.942	30.122	0.233	0.233	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.091	0.035	25.059	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	284	MET	0	-0.068	-0.013	29.816	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	285	ILE	0	-0.022	-0.007	32.829	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	286	SER	0	-0.013	-0.020	29.177	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	287	LEU	0	-0.050	-0.020	28.098	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	288	LEU	0	-0.010	0.015	31.195	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	289	ALA	0	-0.013	0.008	33.278	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	290	ASN	0	-0.048	-0.044	34.369	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	291	SER	0	0.035	0.017	36.904	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	292	GLN	0	-0.042	-0.023	38.220	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	293	LEU	0	-0.060	-0.039	39.160	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	294	VAL	0	0.010	0.029	39.095	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	295	ARG	1	0.796	0.905	41.990	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	296	ASP	-1	-0.867	-0.929	42.623	0.118	0.118	0.000	0.000	0.000	0.000
271	A	297	GLU	-1	-0.821	-0.881	43.878	0.093	0.093	0.000	0.000	0.000	0.000
272	A	298	LEU	0	-0.011	-0.006	39.100	0.000	0.000	0.000	0.000	0.000	0.000
273	A	299	ASP	-1	-0.856	-0.937	43.751	0.093	0.093	0.000	0.000	0.000	0.000
274	A	300	GLY	0	-0.029	-0.009	47.096	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.875	0.936	48.622	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	302	HIS	1	0.889	0.918	49.517	-0.085	-0.085	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.889	-0.929	51.787	0.070	0.070	0.000	0.000	0.000	0.000
278	A	304	TYR	0	-0.045	-0.037	54.182	0.002	0.002	0.000	0.000	0.000	0.000
279	A	305	ARG	1	0.819	0.911	48.316	-0.090	-0.090	0.000	0.000	0.000	0.000
280	A	306	ASP	-1	-0.821	-0.924	55.441	0.063	0.063	0.000	0.000	0.000	0.000
281	A	307	HIS	0	-0.098	-0.050	56.213	0.000	0.000	0.000	0.000	0.000	0.000
282	A	308	GLU	-1	-0.913	-0.929	50.435	0.090	0.090	0.000	0.000	0.000	0.000
283	A	309	LEU	0	0.020	0.005	51.088	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	310	ILE	0	0.016	0.015	52.302	0.002	0.002	0.000	0.000	0.000	0.000
285	A	311	GLN	0	-0.052	-0.030	48.754	0.003	0.003	0.000	0.000	0.000	0.000
286	A	312	ASP	-1	-0.709	-0.845	44.327	0.111	0.111	0.000	0.000	0.000	0.000
287	A	313	ARG	1	0.998	0.994	46.030	-0.092	-0.092	0.000	0.000	0.000	0.000
288	A	314	TYR	0	0.019	-0.004	44.199	0.003	0.003	0.000	0.000	0.000	0.000
289	A	315	SER	0	0.010	0.015	40.672	0.002	0.002	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.026	0.022	39.673	0.009	0.009	0.000	0.000	0.000	0.000
291	A	317	ARG	1	0.882	0.931	40.172	-0.103	-0.103	0.000	0.000	0.000	0.000
292	A	318	CYS	0	-0.067	-0.048	41.224	0.000	0.000	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.037	0.047	33.774	0.006	0.006	0.000	0.000	0.000	0.000
294	A	320	PRO	0	0.036	0.007	35.051	0.009	0.009	0.000	0.000	0.000	0.000
295	A	321	GLN	0	0.006	-0.011	35.656	0.010	0.010	0.000	0.000	0.000	0.000
296	A	322	TYR	0	-0.118	-0.081	35.814	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	323	LEU	0	0.035	-0.001	31.259	0.004	0.004	0.000	0.000	0.000	0.000
298	A	324	GLY	0	0.005	0.030	32.156	0.015	0.015	0.000	0.000	0.000	0.000
299	A	325	PRO	0	0.022	-0.003	31.802	0.016	0.016	0.000	0.000	0.000	0.000
300	A	326	ILE	0	0.011	0.020	29.625	0.009	0.009	0.000	0.000	0.000	0.000
301	A	327	VAL	0	0.001	0.005	26.782	0.019	0.019	0.000	0.000	0.000	0.000
302	A	328	ASP	-1	-0.818	-0.934	27.259	0.287	0.287	0.000	0.000	0.000	0.000
303	A	329	GLY	0	-0.034	-0.007	28.336	0.010	0.010	0.000	0.000	0.000	0.000
304	A	330	ILE	0	0.009	-0.007	23.452	0.014	0.014	0.000	0.000	0.000	0.000
305	A	331	SER	0	-0.012	0.005	23.463	0.049	0.049	0.000	0.000	0.000	0.000
306	A	332	GLN	0	-0.045	-0.020	23.887	0.035	0.035	0.000	0.000	0.000	0.000
307	A	333	ILE	0	0.004	-0.006	23.874	0.004	0.004	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.007	0.009	20.011	0.014	0.014	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.960	0.976	20.419	-0.326	-0.326	0.000	0.000	0.000	0.000
310	A	336	GLN	0	-0.020	-0.015	22.145	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	337	ILE	0	0.032	0.016	18.889	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.842	-0.915	15.845	0.867	0.867	0.000	0.000	0.000	0.000
313	A	339	ILE	0	-0.024	-0.012	18.650	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	340	GLU	-1	-0.839	-0.882	20.787	0.244	0.244	0.000	0.000	0.000	0.000
315	A	341	ILE	0	-0.029	-0.025	14.741	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	342	ASN	0	-0.091	-0.047	14.900	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	343	SER	0	-0.031	-0.021	17.572	-0.047	-0.047	0.000	0.000	0.000	0.000
318	A	344	VAL	0	-0.026	-0.002	19.866	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	345	THR	0	0.010	0.034	21.741	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	346	ASP	-1	-0.713	-0.881	23.146	0.089	0.089	0.000	0.000	0.000	0.000
321	A	347	ASN	0	-0.065	0.008	25.609	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	348	PRO	0	0.040	0.009	28.978	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	349	LEU	0	-0.046	-0.019	25.277	0.000	0.000	0.000	0.000	0.000	0.000
324	A	350	ILE	0	-0.062	-0.039	26.388	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.798	-0.893	26.569	0.046	0.046	0.000	0.000	0.000	0.000
326	A	352	VAL	0	0.050	-0.004	26.074	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	353	ASP	-1	-0.918	-0.935	27.973	0.007	0.007	0.000	0.000	0.000	0.000
328	A	354	ASN	0	-0.128	-0.068	29.979	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	355	GLN	0	-0.046	-0.022	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	356	ALA	0	0.004	0.010	31.977	0.000	0.000	0.000	0.000	0.000	0.000
331	A	357	SER	0	-0.013	0.001	31.288	0.002	0.002	0.000	0.000	0.000	0.000
332	A	358	TYR	0	-0.026	-0.018	30.808	0.000	0.000	0.000	0.000	0.000	0.000
333	A	359	HIS	0	0.002	-0.010	32.011	0.001	0.001	0.000	0.000	0.000	0.000
334	A	360	GLY	0	0.021	-0.010	31.808	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	GLY	0	0.026	-0.008	31.815	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	362	ASN	0	-0.028	-0.019	25.967	0.005	0.005	0.000	0.000	0.000	0.000
337	A	363	PHE	0	0.021	0.024	26.822	0.012	0.012	0.000	0.000	0.000	0.000
338	A	364	LEU	0	-0.022	0.006	27.938	0.006	0.006	0.000	0.000	0.000	0.000
339	A	365	GLY	0	0.057	0.026	27.372	0.009	0.009	0.000	0.000	0.000	0.000
340	A	366	GLN	0	0.020	-0.021	28.043	0.009	0.009	0.000	0.000	0.000	0.000
341	A	367	TYR	0	0.026	0.003	26.516	0.002	0.002	0.000	0.000	0.000	0.000
342	A	368	VAL	0	-0.003	0.016	23.840	0.014	0.014	0.000	0.000	0.000	0.000
343	A	369	GLY	0	0.043	0.007	26.511	0.003	0.003	0.000	0.000	0.000	0.000
344	A	370	MET	0	-0.017	0.003	29.844	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	371	GLY	0	0.032	0.027	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	372	MET	0	-0.038	-0.015	24.039	0.018	0.018	0.000	0.000	0.000	0.000
347	A	373	ASP	-1	-0.717	-0.855	28.176	0.179	0.179	0.000	0.000	0.000	0.000
348	A	374	HIS	0	-0.002	-0.008	30.235	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	375	LEU	0	-0.013	-0.011	24.688	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	376	ARG	1	0.760	0.875	28.694	-0.206	-0.206	0.000	0.000	0.000	0.000
351	A	377	TYR	0	0.018	0.007	31.016	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	378	TYR	0	-0.017	-0.006	28.958	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	379	ILE	0	0.028	0.020	26.791	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	380	GLY	0	0.019	0.012	30.866	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	381	LEU	0	-0.024	-0.016	34.317	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	382	LEU	0	-0.004	0.021	28.785	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.020	0.017	33.210	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	384	LYS	1	0.993	0.983	34.551	-0.141	-0.141	0.000	0.000	0.000	0.000
359	A	385	HIS	0	-0.051	-0.010	35.265	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	386	LEU	0	0.023	-0.006	31.659	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	387	ASP	-1	-0.790	-0.877	36.363	0.127	0.127	0.000	0.000	0.000	0.000
362	A	388	VAL	0	-0.044	-0.026	39.195	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.015	0.012	37.400	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	390	ILE	0	0.025	0.010	36.968	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	391	ALA	0	-0.020	-0.003	40.882	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	392	LEU	0	-0.058	-0.011	43.079	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	393	LEU	0	-0.014	-0.001	39.340	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	394	ALA	0	-0.025	-0.002	43.952	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	395	SER	0	0.023	-0.013	45.940	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	396	PRO	0	-0.029	-0.012	49.147	0.002	0.002	0.000	0.000	0.000	0.000
371	A	397	GLU	-1	-0.921	-0.952	51.444	0.074	0.074	0.000	0.000	0.000	0.000
372	A	398	PHE	0	-0.104	-0.075	48.437	0.000	0.000	0.000	0.000	0.000	0.000
373	A	399	SER	0	0.041	0.041	46.761	0.002	0.002	0.000	0.000	0.000	0.000
374	A	400	ASN	0	0.021	0.009	47.246	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	401	GLY	0	-0.021	0.001	49.495	0.000	0.000	0.000	0.000	0.000	0.000
376	A	402	LEU	0	-0.007	0.012	44.269	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	403	PRO	0	-0.002	0.000	47.316	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	404	PRO	0	0.059	0.028	48.240	0.004	0.004	0.000	0.000	0.000	0.000
379	A	405	SER	0	-0.094	-0.064	46.363	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	406	LEU	0	0.024	0.015	41.740	0.002	0.002	0.000	0.000	0.000	0.000
381	A	407	LEU	0	-0.007	0.003	44.997	0.000	0.000	0.000	0.000	0.000	0.000
382	A	408	GLY	0	0.044	0.024	46.007	0.001	0.001	0.000	0.000	0.000	0.000
383	A	409	ASN	0	-0.009	0.001	46.668	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	410	ARG	1	0.939	0.947	49.799	-0.061	-0.061	0.000	0.000	0.000	0.000
385	A	411	GLU	-1	-0.955	-0.971	52.953	0.047	0.047	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.843	0.943	50.915	-0.051	-0.051	0.000	0.000	0.000	0.000
387	A	413	LYS	1	0.958	0.950	53.571	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	414	VAL	0	-0.015	-0.010	53.052	0.001	0.001	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.019	0.000	49.356	0.001	0.001	0.000	0.000	0.000	0.000
390	A	416	MET	0	-0.035	-0.023	49.318	0.000	0.000	0.000	0.000	0.000	0.000
391	A	417	GLY	0	-0.003	-0.006	46.098	0.003	0.003	0.000	0.000	0.000	0.000
392	A	418	LEU	0	0.001	0.012	40.232	0.001	0.001	0.000	0.000	0.000	0.000
393	A	419	LYS	1	0.935	0.984	43.516	-0.075	-0.075	0.000	0.000	0.000	0.000
394	A	420	GLY	0	0.022	-0.001	44.529	0.002	0.002	0.000	0.000	0.000	0.000
395	A	421	LEU	0	0.030	0.017	37.006	0.002	0.002	0.000	0.000	0.000	0.000
396	A	422	GLN	0	0.052	0.013	40.195	0.004	0.004	0.000	0.000	0.000	0.000
397	A	423	ILE	0	-0.025	-0.001	41.954	0.004	0.004	0.000	0.000	0.000	0.000
398	A	424	CYS	0	0.031	0.001	38.100	0.002	0.002	0.000	0.000	0.000	0.000
399	A	425	GLY	0	0.037	0.052	37.892	0.007	0.007	0.000	0.000	0.000	0.000
400	A	426	ASN	0	-0.047	-0.046	38.898	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	SER	0	-0.107	-0.063	40.000	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	428	ILE	0	0.008	0.007	34.285	0.001	0.001	0.000	0.000	0.000	0.000
403	A	429	MET	0	0.002	0.032	36.749	0.005	0.005	0.000	0.000	0.000	0.000
404	A	430	PRO	0	0.028	-0.005	37.793	0.005	0.005	0.000	0.000	0.000	0.000
405	A	431	LEU	0	0.007	0.023	35.764	0.001	0.001	0.000	0.000	0.000	0.000
406	A	432	LEU	0	0.013	0.013	31.841	0.004	0.004	0.000	0.000	0.000	0.000
407	A	433	THR	0	-0.058	-0.036	35.208	0.002	0.002	0.000	0.000	0.000	0.000
408	A	434	PHE	0	-0.049	-0.014	37.567	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	TYR	0	0.044	0.001	33.185	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	436	GLY	0	0.014	0.027	34.273	0.009	0.009	0.000	0.000	0.000	0.000
411	A	437	ASN	0	-0.082	-0.037	35.410	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	438	SER	0	-0.039	-0.017	35.463	0.009	0.009	0.000	0.000	0.000	0.000
413	A	439	ILE	0	-0.068	-0.047	32.852	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	440	ALA	0	0.002	0.003	33.476	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	441	ASP	-1	-0.902	-0.932	35.354	0.128	0.128	0.000	0.000	0.000	0.000
416	A	442	ARG	1	0.890	0.937	38.299	-0.122	-0.122	0.000	0.000	0.000	0.000
417	A	443	PHE	0	-0.033	0.002	37.166	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	444	PRO	0	-0.026	-0.001	38.295	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	445	THR	0	0.024	0.004	40.692	0.000	0.000	0.000	0.000	0.000	0.000
420	A	446	HIS	0	0.018	-0.002	43.078	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	447	ALA	0	-0.024	-0.004	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	448	GLU	-1	-0.744	-0.866	38.112	0.071	0.071	0.000	0.000	0.000	0.000
423	A	449	GLN	0	0.022	0.012	40.558	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	450	PHE	0	-0.029	-0.017	43.340	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	451	ASN	0	-0.023	0.005	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	452	GLN	0	-0.091	-0.053	35.208	0.010	0.010	0.000	0.000	0.000	0.000
427	A	453	ASN	0	0.010	0.000	38.842	0.007	0.007	0.000	0.000	0.000	0.000
428	A	454	ILE	0	0.025	0.005	37.069	0.002	0.002	0.000	0.000	0.000	0.000
429	A	455	ASN	0	-0.040	-0.026	34.672	0.006	0.006	0.000	0.000	0.000	0.000
430	A	456	SER	0	0.059	-0.020	30.623	0.004	0.004	0.000	0.000	0.000	0.000
431	A	457	GLN	0	-0.068	-0.033	32.730	0.007	0.007	0.000	0.000	0.000	0.000
432	A	458	GLY	0	0.051	0.011	28.674	0.007	0.007	0.000	0.000	0.000	0.000
433	A	459	TYR	0	-0.002	-0.038	24.427	0.023	0.023	0.000	0.000	0.000	0.000
434	A	460	THR	0	0.045	0.014	27.517	0.012	0.012	0.000	0.000	0.000	0.000
435	A	461	SER	0	0.006	0.022	29.112	0.008	0.008	0.000	0.000	0.000	0.000
436	A	462	ALA	0	0.025	0.013	24.255	0.009	0.009	0.000	0.000	0.000	0.000
437	A	463	THR	0	0.042	0.015	25.596	0.017	0.017	0.000	0.000	0.000	0.000
438	A	464	LEU	0	-0.002	-0.001	26.953	0.000	0.000	0.000	0.000	0.000	0.000
439	A	465	ALA	0	-0.026	-0.011	25.905	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	ARG	1	0.870	0.920	20.189	-0.392	-0.392	0.000	0.000	0.000	0.000
441	A	467	ARG	1	0.928	0.980	25.285	-0.169	-0.169	0.000	0.000	0.000	0.000
442	A	468	SER	0	-0.010	-0.025	28.625	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	469	VAL	0	0.008	0.004	22.929	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	470	ASP	-1	-0.878	-0.944	24.318	0.287	0.287	0.000	0.000	0.000	0.000
445	A	471	ILE	0	-0.060	-0.028	26.692	-0.012	-0.012	0.000	0.000	0.000	0.000
446	A	472	PHE	0	0.016	-0.008	27.336	-0.012	-0.012	0.000	0.000	0.000	0.000
447	A	473	GLN	0	0.046	0.024	22.673	0.033	0.033	0.000	0.000	0.000	0.000
448	A	474	ASN	0	-0.041	-0.022	27.363	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	475	TYR	0	-0.073	-0.066	30.554	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	476	VAL	0	0.020	0.000	27.616	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	477	ALA	0	0.018	0.012	29.214	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	478	ILE	0	-0.011	-0.010	30.557	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	479	ALA	0	-0.008	-0.013	32.657	-0.010	-0.010	0.000	0.000	0.000	0.000
454	A	480	LEU	0	0.019	0.010	27.646	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	481	MET	0	-0.054	-0.002	32.371	-0.012	-0.012	0.000	0.000	0.000	0.000
456	A	482	PHE	0	0.003	-0.009	35.104	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	483	GLY	0	0.084	0.047	35.373	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	484	VAL	0	-0.024	-0.011	32.770	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	485	GLN	0	0.028	0.008	35.831	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	486	ALA	0	-0.015	-0.006	39.212	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	487	VAL	0	0.032	0.010	36.534	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	488	ASP	-1	-0.702	-0.817	38.668	0.098	0.098	0.000	0.000	0.000	0.000
463	A	489	LEU	0	-0.057	-0.025	40.963	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	490	ARG	1	0.807	0.887	42.658	-0.100	-0.100	0.000	0.000	0.000	0.000
465	A	491	THR	0	-0.037	-0.027	41.072	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	492	TYR	0	0.000	0.014	43.632	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	493	LYS	1	0.881	0.935	46.598	-0.078	-0.078	0.000	0.000	0.000	0.000
468	A	494	LYS	1	0.903	0.972	44.095	-0.087	-0.087	0.000	0.000	0.000	0.000
469	A	495	THR	0	-0.057	-0.044	44.535	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	496	GLY	0	0.006	0.018	47.603	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	497	HIS	0	-0.056	-0.024	41.977	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	498	TYR	0	-0.003	-0.017	42.238	0.002	0.002	0.000	0.000	0.000	0.000
473	A	499	ASP	-1	-0.800	-0.850	37.706	0.092	0.092	0.000	0.000	0.000	0.000
474	A	500	ALA	0	0.033	0.001	37.484	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	501	ARG	1	0.817	0.879	33.076	-0.090	-0.090	0.000	0.000	0.000	0.000
476	A	502	ALA	0	-0.006	0.001	35.249	0.005	0.005	0.000	0.000	0.000	0.000
477	A	503	SER	0	-0.035	-0.026	37.736	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	504	LEU	0	-0.006	0.004	33.725	0.001	0.001	0.000	0.000	0.000	0.000
479	A	505	SER	0	0.017	0.003	33.258	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	506	PRO	0	0.012	-0.005	30.624	0.007	0.007	0.000	0.000	0.000	0.000
481	A	507	ALA	0	-0.014	-0.001	28.254	0.008	0.008	0.000	0.000	0.000	0.000
482	A	508	THR	0	0.020	0.007	28.495	0.008	0.008	0.000	0.000	0.000	0.000
483	A	509	GLU	-1	-0.874	-0.926	30.012	0.148	0.148	0.000	0.000	0.000	0.000
484	A	510	ARG	1	1.016	1.008	24.305	-0.265	-0.265	0.000	0.000	0.000	0.000
485	A	511	LEU	0	0.016	0.017	26.092	0.001	0.001	0.000	0.000	0.000	0.000
486	A	512	TYR	0	-0.066	-0.049	27.694	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	513	SER	0	-0.024	-0.046	28.991	-0.013	-0.013	0.000	0.000	0.000	0.000
488	A	514	ALA	0	-0.012	0.020	24.755	-0.010	-0.010	0.000	0.000	0.000	0.000
489	A	515	VAL	0	-0.007	-0.008	26.475	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	516	ARG	1	0.806	0.887	28.958	-0.116	-0.116	0.000	0.000	0.000	0.000
491	A	517	HIS	0	-0.032	-0.003	24.210	-0.018	-0.018	0.000	0.000	0.000	0.000
492	A	518	VAL	0	-0.023	-0.003	24.936	-0.011	-0.011	0.000	0.000	0.000	0.000
493	A	519	VAL	0	-0.061	-0.030	27.606	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	520	GLY	0	-0.029	-0.001	30.820	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	521	GLN	0	0.020	0.023	32.246	-0.006	-0.006	0.000	0.000	0.000	0.000
496	A	522	LYS	1	0.974	0.967	32.710	-0.052	-0.052	0.000	0.000	0.000	0.000
497	A	523	PRO	0	0.036	0.026	33.737	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	524	THR	0	-0.038	-0.025	36.739	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	525	SER	0	0.002	0.009	40.074	0.002	0.002	0.000	0.000	0.000	0.000
500	A	526	ASP	-1	-0.829	-0.930	43.228	0.054	0.054	0.000	0.000	0.000	0.000
501	A	527	ARG	1	0.852	0.921	42.431	-0.056	-0.056	0.000	0.000	0.000	0.000
502	A	528	PRO	0	-0.013	0.026	41.193	0.002	0.002	0.000	0.000	0.000	0.000
503	A	529	TYR	0	-0.071	-0.070	35.002	0.000	0.000	0.000	0.000	0.000	0.000
504	A	530	ILE	0	0.012	0.013	38.675	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	531	TRP	0	0.011	0.003	41.718	0.000	0.000	0.000	0.000	0.000	0.000
506	A	532	ASN	0	-0.019	-0.017	45.091	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	533	ASP	-1	-0.711	-0.857	44.978	0.072	0.072	0.000	0.000	0.000	0.000
508	A	534	ASN	0	-0.096	-0.051	44.768	0.003	0.003	0.000	0.000	0.000	0.000
509	A	535	GLU	-1	-0.838	-0.930	43.286	0.054	0.054	0.000	0.000	0.000	0.000
510	A	536	GLN	0	-0.050	-0.028	38.904	0.001	0.001	0.000	0.000	0.000	0.000
511	A	537	GLY	0	0.061	0.049	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	538	LEU	0	0.006	-0.023	37.734	0.005	0.005	0.000	0.000	0.000	0.000
513	A	539	ASP	-1	-0.873	-0.942	36.279	0.100	0.100	0.000	0.000	0.000	0.000
514	A	540	GLU	-1	-0.907	-0.961	33.854	0.088	0.088	0.000	0.000	0.000	0.000
515	A	541	HIS	0	0.021	0.028	32.278	0.012	0.012	0.000	0.000	0.000	0.000
516	A	542	ILE	0	0.025	0.021	31.472	0.013	0.013	0.000	0.000	0.000	0.000
517	A	543	ALA	0	-0.002	0.025	30.156	0.019	0.019	0.000	0.000	0.000	0.000
518	A	544	ARG	1	0.918	0.968	28.068	-0.086	-0.086	0.000	0.000	0.000	0.000
519	A	545	ILE	0	0.031	0.027	26.647	0.016	0.016	0.000	0.000	0.000	0.000
520	A	546	SER	0	-0.032	-0.056	25.867	0.022	0.022	0.000	0.000	0.000	0.000
521	A	547	ALA	0	-0.016	0.006	23.994	0.028	0.028	0.000	0.000	0.000	0.000
522	A	548	ASP	-1	-0.797	-0.900	22.061	0.305	0.305	0.000	0.000	0.000	0.000
523	A	549	ILE	0	-0.030	-0.023	21.096	0.040	0.040	0.000	0.000	0.000	0.000
524	A	550	ALA	0	-0.012	-0.006	20.236	0.051	0.051	0.000	0.000	0.000	0.000
525	A	551	ALA	0	-0.051	-0.023	17.856	0.053	0.053	0.000	0.000	0.000	0.000
526	A	552	GLY	0	-0.010	-0.004	16.225	0.046	0.046	0.000	0.000	0.000	0.000
527	A	553	GLY	0	-0.007	-0.005	16.867	0.020	0.020	0.000	0.000	0.000	0.000
528	A	554	VAL	0	-0.013	-0.026	18.945	0.033	0.033	0.000	0.000	0.000	0.000
529	A	555	ILE	0	-0.034	-0.022	21.112	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	556	VAL	0	-0.007	0.004	17.509	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	557	GLN	0	-0.043	-0.019	16.501	-0.017	-0.017	0.000	0.000	0.000	0.000
532	A	558	ALA	0	-0.038	-0.003	19.171	0.002	0.002	0.000	0.000	0.000	0.000
533	A	559	VAL	0	-0.026	-0.018	21.816	-0.027	-0.027	0.000	0.000	0.000	0.000
534	A	560	GLN	0	0.010	-0.007	15.437	0.045	0.045	0.000	0.000	0.000	0.000
535	A	561	ASP	-1	-0.949	-0.970	18.859	0.459	0.459	0.000	0.000	0.000	0.000
536	A	562	ILE	0	-0.100	-0.031	21.109	-0.009	-0.009	0.000	0.000	0.000	0.000
537	A	563	LEU	0	-0.039	-0.006	17.802	0.002	0.002	0.000	0.000	0.000	0.000

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