FMO DATABASE

FMODB ID: K22J3

Calculation Name: 2YMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YMU

Chain ID: A

ChEMBL ID:

UniProt ID: B2J0I0

Base Structure: X-ray

Registration Date: 2023-09-27

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	577
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11257021.47221
FMO2-HF: Nuclear repulsion	11044962.408856
FMO2-HF: Total energy	-212059.063354
FMO2-MP2: Total energy	-212693.411442

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:1:GLY)

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

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.
0.878	3.096	-0.022	-1.179	-1.016	0.005

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.028

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	3	HIS	0	0.032	0.010	3.760	0.022	2.216	-0.021	-1.178	-0.995	0.005
4	A	4	MET	0	-0.001	0.009	6.666	0.013	0.013	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.017	0.014	10.066	0.170	0.170	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.043	-0.026	12.844	0.095	0.095	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.955	0.963	15.374	0.514	0.514	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.755	-0.855	19.063	-0.169	-0.169	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.847	0.908	18.381	0.311	0.311	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.013	0.011	23.940	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.844	0.924	26.422	0.160	0.160	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.004	0.011	27.961	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.838	-0.942	30.949	-0.102	-0.102	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.042	0.010	34.001	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.009	0.018	37.535	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.041	-0.019	39.307	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.036	-0.044	41.237	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.013	-0.013	45.030	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.011	0.008	44.561	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.786	0.870	47.386	0.043	0.043	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.055	0.025	48.946	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.039	-0.028	45.883	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.001	0.012	47.109	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.023	0.005	45.283	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.024	-0.028	44.593	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.058	0.015	46.730	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.787	-0.865	43.804	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.004	-0.020	46.051	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.066	-0.017	40.479	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.003	0.004	39.734	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.034	-0.002	41.431	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.010	0.004	41.869	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.011	-0.019	42.465	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.019	0.014	43.886	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.049	0.018	44.028	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.752	-0.868	46.115	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.839	-0.890	41.273	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.927	0.968	42.927	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.071	-0.046	39.503	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.015	0.002	42.114	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.799	0.910	35.868	0.085	0.085	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.011	0.010	38.289	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.029	0.004	35.848	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.036	0.009	33.773	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.910	0.933	37.788	0.073	0.073	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.055	-0.002	33.979	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.040	0.031	36.371	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.023	0.018	30.391	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.021	-0.007	32.831	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.079	-0.043	32.415	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.009	-0.005	33.403	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.002	0.005	35.118	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.003	0.016	37.114	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.024	0.004	37.482	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.029	-0.007	40.384	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.029	0.001	43.249	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.066	-0.037	45.299	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.009	-0.022	47.549	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.033	0.033	48.190	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.058	-0.027	46.098	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.004	-0.019	49.052	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.023	0.027	51.332	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.038	-0.031	46.185	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.013	0.011	49.428	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.010	-0.006	43.289	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.019	-0.029	48.805	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.046	0.012	49.979	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.807	-0.867	48.234	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.017	-0.012	46.177	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.060	-0.039	42.727	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.040	-0.017	44.286	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.018	0.006	42.504	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.007	0.006	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.012	-0.021	47.167	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.011	0.009	49.274	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.040	0.015	49.836	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.764	-0.863	51.842	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.766	-0.850	49.605	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.862	0.932	52.883	0.041	0.041	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.075	-0.053	51.204	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.011	0.001	52.178	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.868	0.948	46.423	0.069	0.069	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.032	0.014	48.259	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.003	-0.006	41.813	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.044	0.009	39.850	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.905	0.921	39.026	0.099	0.099	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.037	-0.003	35.816	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.000	-0.004	36.393	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.013	0.010	38.019	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	-0.013	40.279	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.051	-0.023	43.794	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.059	0.020	46.405	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.007	48.547	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	0.018	50.776	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.047	0.011	54.370	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.038	-0.001	56.720	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.036	-0.003	58.250	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.005	-0.002	60.009	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.035	-0.027	59.978	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.006	-0.001	56.630	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.056	-0.008	54.893	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.779	0.861	55.012	0.038	0.038	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.033	0.019	55.288	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.035	-0.027	51.916	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.005	0.010	54.757	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.005	-0.003	50.203	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.023	-0.024	55.531	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.053	0.022	56.703	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.735	-0.831	56.964	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.037	-0.033	54.429	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.059	-0.025	54.840	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.048	-0.025	57.276	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.040	-0.009	53.870	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.021	0.008	57.125	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.021	-0.023	56.898	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.021	0.022	58.481	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.050	0.017	58.956	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.736	-0.868	60.477	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.839	-0.887	62.395	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.923	0.971	64.485	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.076	-0.054	64.396	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.007	-0.007	62.176	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.868	0.954	60.946	0.042	0.042	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.014	0.012	60.902	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.020	-0.003	57.433	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.049	0.018	58.137	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.876	0.901	49.414	0.070	0.070	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.055	-0.019	53.041	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.040	0.045	55.004	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.003	-0.002	55.876	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.006	-0.007	59.585	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.054	-0.027	61.638	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.048	0.019	64.235	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.034	-0.012	64.816	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	0.014	65.767	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.027	0.011	67.973	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.073	0.002	70.802	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.051	-0.002	67.630	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.065	-0.039	70.890	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.042	-0.055	68.279	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.021	0.034	63.281	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.062	-0.032	63.110	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.042	-0.007	57.610	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.006	0.020	59.059	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.029	-0.028	58.624	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.015	0.010	59.108	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.022	0.007	58.896	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.047	-0.043	61.435	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.051	0.016	61.236	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.798	-0.864	61.908	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.026	-0.028	62.783	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.050	-0.016	63.385	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.050	-0.018	66.261	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.013	0.005	63.153	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.016	0.009	64.284	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.016	-0.017	63.713	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.000	0.003	63.149	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.041	0.008	64.274	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.766	-0.843	65.509	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.793	-0.863	67.261	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.931	0.976	69.561	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.085	-0.060	70.514	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.003	-0.005	66.792	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.862	0.951	68.569	0.029	0.029	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.018	0.011	68.508	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.019	-0.001	67.646	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.052	0.019	68.967	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.870	0.895	62.036	0.044	0.044	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.053	-0.009	68.060	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.004	69.728	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.008	0.019	70.530	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.020	-0.011	72.651	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.052	-0.028	71.798	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.030	0.010	73.774	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	-0.009	73.283	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.001	0.010	70.306	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.030	0.009	72.797	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.035	-0.003	74.745	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	1	0.743	0.867	68.149	0.026	0.026	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.027	-0.014	72.267	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.007	-0.012	68.743	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.005	0.002	65.923	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.084	-0.024	65.002	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.016	-0.016	60.441	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.025	0.016	60.294	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.027	-0.027	60.696	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.021	0.004	59.952	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.031	0.007	61.430	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.033	-0.038	61.739	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.028	-0.003	60.148	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.784	-0.854	62.189	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.007	0.000	65.031	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.041	-0.029	66.408	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.038	-0.011	67.153	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.014	0.009	66.009	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.019	0.010	63.499	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.001	0.012	64.490	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.011	0.005	61.853	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.012	-0.015	63.837	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.720	-0.844	64.344	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.789	-0.855	65.763	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.895	0.956	65.590	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.058	-0.043	66.570	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	-0.007	63.020	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.832	0.935	66.290	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.026	0.011	65.935	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	-0.003	69.195	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.061	0.017	70.857	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.901	0.909	68.026	0.033	0.033	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.016	0.010	73.527	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.007	0.007	74.888	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.006	0.018	75.922	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.032	-0.024	72.848	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.040	-0.019	71.868	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.045	0.018	70.605	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.035	-0.016	70.677	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.003	0.013	64.871	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.037	0.006	67.638	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.052	0.005	66.488	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	HIS	0	-0.040	-0.002	59.341	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.028	-0.015	62.919	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.032	-0.060	61.848	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.026	-0.024	61.861	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.036	-0.009	60.912	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.825	0.874	55.071	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.028	0.023	56.955	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.040	-0.031	58.045	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.010	0.011	56.138	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.024	0.008	58.153	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.041	-0.040	56.876	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.021	-0.004	54.169	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.776	-0.853	57.380	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.004	0.001	60.332	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.024	-0.018	61.936	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.055	-0.029	59.149	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.039	-0.004	60.752	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.009	-0.001	56.507	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.012	-0.021	58.610	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.013	0.010	55.279	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.040	0.012	57.011	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.767	-0.850	57.042	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.758	-0.843	58.338	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.842	0.926	54.164	0.023	0.023	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.082	-0.058	54.571	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.011	-0.005	53.342	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.860	0.953	56.295	0.023	0.023	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.006	0.001	55.594	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	TRP	0	0.026	0.004	59.934	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.057	0.019	63.196	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.877	0.903	65.467	0.029	0.029	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.021	0.006	68.373	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.006	0.004	68.638	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.001	0.020	68.031	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.023	-0.015	61.998	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.052	-0.025	61.398	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.033	0.007	56.504	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.014	-0.006	57.585	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.013	0.011	52.269	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.056	0.020	53.531	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.031	-0.005	49.944	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.042	-0.007	47.430	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.009	0.004	48.354	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.022	-0.030	50.976	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.003	-0.001	52.727	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.053	-0.011	51.930	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.036	-0.036	51.100	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.042	0.024	52.659	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.025	-0.022	52.165	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.001	0.015	50.267	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.035	0.014	51.305	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.808	0.894	45.159	0.054	0.054	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.075	0.030	48.798	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.769	-0.856	48.372	-0.053	-0.053	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.024	-0.014	51.874	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.043	-0.024	48.929	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.030	-0.012	45.830	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.047	-0.016	49.129	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.019	0.012	46.980	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.013	-0.019	48.185	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.023	0.020	47.831	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.058	0.021	48.052	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.672	-0.801	48.365	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.861	-0.895	47.159	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.861	0.925	43.571	0.037	0.037	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.090	-0.055	42.889	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.029	0.008	43.153	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.847	0.943	43.603	0.035	0.035	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.020	0.017	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TRP	0	0.031	0.009	45.771	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASN	0	0.046	0.010	48.286	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.831	0.903	49.793	0.037	0.037	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.023	-0.010	52.506	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.031	0.018	53.281	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLN	0	0.016	0.026	48.812	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.025	-0.013	44.907	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.046	-0.026	43.405	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.007	-0.030	37.722	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.032	-0.004	40.725	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.013	0.027	38.540	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.014	-0.012	38.401	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.057	0.021	36.352	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.023	0.014	33.799	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.015	-0.023	37.300	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.029	-0.020	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.030	0.032	34.182	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.049	-0.009	30.770	0.006	0.006	0.000	0.000	0.000	0.000
307	A	307	TRP	0	-0.019	-0.026	30.808	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.051	0.029	28.720	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.058	-0.037	24.853	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.003	0.015	25.857	0.009	0.009	0.000	0.000	0.000	0.000
311	A	311	PHE	0	0.025	-0.001	22.180	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.017	-0.034	25.426	0.016	0.016	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.057	0.020	25.232	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.739	-0.810	25.964	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.023	-0.021	24.510	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.022	-0.027	25.213	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.052	-0.024	27.963	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.034	-0.005	25.812	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.009	0.008	28.526	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.016	-0.024	29.496	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.022	0.014	31.485	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.032	-0.001	33.311	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.770	-0.873	35.875	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.813	-0.876	38.430	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.854	0.927	39.967	0.016	0.016	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.063	-0.040	39.332	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.008	0.001	34.359	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.824	0.921	34.888	0.040	0.040	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.020	0.011	33.168	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.007	-0.006	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.074	0.026	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.812	0.864	20.405	0.079	0.079	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.059	-0.016	26.792	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.007	-0.006	29.420	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.020	0.001	30.423	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	HIS	0	0.045	0.029	33.716	0.006	0.006	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.075	-0.040	33.362	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	GLN	0	0.011	0.003	37.018	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.023	-0.017	37.729	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.002	0.020	37.094	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	THR	0	0.025	0.003	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.049	0.002	43.753	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	HIS	0	-0.036	-0.001	40.320	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.012	-0.006	44.149	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.025	-0.025	43.528	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.007	-0.003	38.689	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.043	-0.008	35.824	0.005	0.005	0.000	0.000	0.000	0.000
348	A	348	TRP	0	0.003	-0.012	33.560	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.033	0.028	31.686	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.029	-0.024	30.229	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.018	0.007	29.751	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.010	0.002	28.621	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.019	-0.029	30.345	0.005	0.005	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.044	0.015	29.271	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.796	-0.869	29.838	0.033	0.033	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.002	0.006	31.455	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.084	-0.049	32.021	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.021	0.002	35.087	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.028	-0.003	33.665	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.024	0.013	34.315	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.016	-0.023	34.467	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.013	0.013	35.122	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.036	0.009	37.058	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.741	-0.867	39.648	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.795	-0.854	41.502	0.003	0.003	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.874	0.931	42.939	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.069	-0.047	43.041	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.030	0.008	38.014	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.859	0.947	39.739	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.032	0.019	38.290	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	TRP	0	0.004	-0.014	38.371	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.075	0.040	38.894	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.869	0.901	32.148	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.037	-0.013	38.383	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.017	-0.002	40.974	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.074	-0.023	42.007	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.004	-0.005	43.172	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.077	-0.038	41.366	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.045	0.020	43.573	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.043	-0.019	43.763	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.012	0.026	40.325	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.012	-0.003	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.051	-0.001	46.022	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.025	0.005	39.764	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.043	-0.024	44.277	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.009	-0.013	42.926	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	SER	0	-0.026	-0.022	40.122	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.074	-0.026	36.940	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.811	0.885	34.150	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.027	0.026	32.087	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.015	-0.024	31.650	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.021	0.004	29.413	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	PHE	0	0.012	0.000	30.482	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.019	-0.021	30.115	0.004	0.004	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.035	0.007	27.734	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.699	-0.806	29.811	0.074	0.074	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.037	-0.031	32.906	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	398	GLN	0	-0.007	-0.013	34.315	-0.010	-0.010	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.028	0.005	35.437	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	ILE	0	-0.042	-0.015	35.017	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.014	0.007	32.877	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	SER	0	-0.013	-0.022	34.297	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.009	0.013	33.551	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.056	0.020	35.525	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.718	-0.859	38.347	0.016	0.016	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.829	-0.876	39.860	0.032	0.032	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.868	0.935	39.077	-0.029	-0.029	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.070	-0.052	39.305	0.005	0.005	0.000	0.000	0.000	0.000
409	A	409	VAL	0	0.003	-0.005	33.958	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.857	0.950	37.266	-0.036	-0.036	0.000	0.000	0.000	0.000
411	A	411	LEU	0	0.034	0.015	35.591	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	TRP	0	-0.010	-0.008	38.783	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.079	0.033	39.603	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.872	0.902	36.469	-0.039	-0.039	0.000	0.000	0.000	0.000
415	A	415	ASN	0	-0.017	0.005	42.180	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	GLY	0	-0.016	-0.022	43.904	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	GLN	0	-0.005	0.011	44.911	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.030	-0.020	42.670	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.037	-0.022	40.222	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	GLN	0	0.038	0.009	39.692	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	THR	0	-0.030	-0.014	40.856	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.008	0.030	35.162	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.024	0.004	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.045	-0.003	38.727	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	HIS	0	-0.043	-0.003	32.458	0.004	0.004	0.000	0.000	0.000	0.000
426	A	426	SER	0	-0.001	-0.003	37.710	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.035	-0.036	37.326	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	428	SER	0	0.012	0.008	36.944	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	VAL	0	-0.071	-0.018	33.127	0.004	0.004	0.000	0.000	0.000	0.000
430	A	430	TRP	0	-0.007	-0.024	31.420	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.022	0.030	28.811	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.013	-0.022	29.113	0.005	0.005	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.028	-0.004	25.323	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	434	PHE	0	0.039	0.015	27.436	0.004	0.004	0.000	0.000	0.000	0.000
435	A	435	SER	0	-0.013	-0.003	24.950	0.010	0.010	0.000	0.000	0.000	0.000
436	A	436	PRO	0	0.011	-0.011	21.797	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.823	-0.892	25.115	0.169	0.169	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.859	-0.930	27.114	0.101	0.101	0.000	0.000	0.000	0.000
439	A	439	GLN	0	-0.055	-0.026	29.753	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.090	-0.064	28.127	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	441	ILE	0	-0.016	-0.008	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.007	0.000	26.599	0.004	0.004	0.000	0.000	0.000	0.000
443	A	443	SER	0	-0.004	-0.011	28.606	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.002	0.008	27.564	0.008	0.008	0.000	0.000	0.000	0.000
445	A	445	SER	0	0.035	0.008	29.672	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.757	-0.880	32.087	0.020	0.020	0.000	0.000	0.000	0.000
447	A	447	ASP	-1	-0.790	-0.861	34.188	0.059	0.059	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.866	0.932	31.279	-0.043	-0.043	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.053	-0.037	30.070	0.010	0.010	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.032	0.007	25.857	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.842	0.940	29.019	-0.075	-0.075	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.030	0.018	26.267	0.002	0.002	0.000	0.000	0.000	0.000
453	A	453	TRP	0	0.018	0.001	30.294	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	454	ASN	0	0.064	0.034	32.134	0.003	0.003	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.813	0.892	32.571	-0.100	-0.100	0.000	0.000	0.000	0.000
456	A	456	ASN	0	-0.036	-0.029	35.837	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.033	0.004	37.751	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.026	0.011	37.822	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.024	-0.018	34.139	0.005	0.005	0.000	0.000	0.000	0.000
460	A	460	LEU	0	-0.058	-0.034	31.496	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	GLN	0	0.025	0.008	28.747	0.004	0.004	0.000	0.000	0.000	0.000
462	A	462	THR	0	-0.032	-0.012	31.279	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.006	0.021	24.763	0.007	0.007	0.000	0.000	0.000	0.000
464	A	464	THR	0	0.028	0.005	28.385	-0.013	-0.013	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.037	-0.004	26.949	0.013	0.013	0.000	0.000	0.000	0.000
466	A	466	HIS	0	-0.038	-0.006	23.313	0.007	0.007	0.000	0.000	0.000	0.000
467	A	467	SER	0	-0.032	-0.014	27.799	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.004	-0.018	29.811	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	469	SER	0	-0.022	-0.022	30.271	0.008	0.008	0.000	0.000	0.000	0.000
470	A	470	VAL	0	-0.051	-0.004	26.229	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.780	0.871	27.557	-0.009	-0.009	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.024	0.031	24.888	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	473	VAL	0	-0.015	-0.021	23.612	0.008	0.008	0.000	0.000	0.000	0.000
474	A	474	ALA	0	-0.022	0.004	20.080	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	475	PHE	0	0.027	0.015	20.905	0.014	0.014	0.000	0.000	0.000	0.000
476	A	476	SER	0	-0.041	-0.039	16.283	-0.027	-0.027	0.000	0.000	0.000	0.000
477	A	477	PRO	0	0.047	0.017	15.308	-0.018	-0.018	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.768	-0.848	16.259	0.452	0.452	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.026	0.011	19.390	-0.013	-0.013	0.000	0.000	0.000	0.000
480	A	480	GLN	0	-0.057	-0.030	19.021	-0.031	-0.031	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.059	-0.030	16.089	0.035	0.035	0.000	0.000	0.000	0.000
482	A	482	ILE	0	-0.012	0.009	18.983	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	483	ALA	0	0.014	0.004	17.796	0.016	0.016	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.002	-0.012	19.853	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	485	ALA	0	-0.013	-0.003	21.732	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.065	0.022	23.356	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.754	-0.895	25.927	-0.015	-0.015	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.802	-0.872	25.385	0.037	0.037	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.904	0.962	24.550	0.041	0.041	0.000	0.000	0.000	0.000
490	A	490	THR	0	-0.071	-0.049	21.179	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	491	VAL	0	0.020	0.002	17.640	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.853	0.948	19.168	-0.094	-0.094	0.000	0.000	0.000	0.000
493	A	493	LEU	0	0.020	0.009	14.036	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	TRP	0	0.021	0.002	18.550	0.012	0.012	0.000	0.000	0.000	0.000
495	A	495	ASN	0	0.049	0.013	20.397	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	496	ARG	1	0.931	0.940	22.010	-0.273	-0.273	0.000	0.000	0.000	0.000
497	A	497	ASN	0	-0.015	0.001	25.208	-0.026	-0.026	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.000	-0.001	25.743	-0.014	-0.014	0.000	0.000	0.000	0.000
499	A	499	GLN	0	-0.003	0.017	23.628	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.029	-0.015	21.110	0.013	0.013	0.000	0.000	0.000	0.000
501	A	501	LEU	0	-0.053	-0.030	17.156	0.010	0.010	0.000	0.000	0.000	0.000
502	A	502	GLN	0	0.041	0.013	13.249	-0.026	-0.026	0.000	0.000	0.000	0.000
503	A	503	THR	0	-0.035	-0.019	17.182	-0.041	-0.041	0.000	0.000	0.000	0.000
504	A	504	LEU	0	0.001	0.019	13.809	0.008	0.008	0.000	0.000	0.000	0.000
505	A	505	THR	0	0.031	0.006	16.794	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.024	-0.010	17.241	-0.027	-0.027	0.000	0.000	0.000	0.000
507	A	507	HIS	0	-0.041	-0.002	19.094	-0.015	-0.015	0.000	0.000	0.000	0.000
508	A	508	SER	0	-0.054	-0.028	21.603	0.015	0.015	0.000	0.000	0.000	0.000
509	A	509	SER	0	-0.018	-0.030	24.995	0.010	0.010	0.000	0.000	0.000	0.000
510	A	510	SER	0	-0.017	0.003	25.361	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	VAL	0	-0.057	-0.013	21.197	-0.016	-0.016	0.000	0.000	0.000	0.000
512	A	512	ARG	1	0.845	0.930	24.433	0.042	0.042	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.039	0.022	23.617	0.008	0.008	0.000	0.000	0.000	0.000
514	A	514	VAL	0	-0.025	-0.019	17.975	-0.014	-0.014	0.000	0.000	0.000	0.000
515	A	515	ALA	0	-0.009	0.006	18.148	0.008	0.008	0.000	0.000	0.000	0.000
516	A	516	PHE	0	0.025	0.008	13.865	-0.007	-0.007	0.000	0.000	0.000	0.000
517	A	517	SER	0	-0.030	-0.041	11.717	-0.021	-0.021	0.000	0.000	0.000	0.000
518	A	518	PRO	0	0.015	-0.003	14.473	0.058	0.058	0.000	0.000	0.000	0.000
519	A	519	ASP	-1	-0.792	-0.874	10.077	0.373	0.373	0.000	0.000	0.000	0.000
520	A	520	GLY	0	-0.026	-0.017	12.063	0.126	0.126	0.000	0.000	0.000	0.000
521	A	521	GLN	0	-0.032	0.003	6.823	0.150	0.150	0.000	0.000	0.000	0.000
522	A	522	THR	0	-0.032	-0.014	8.060	-0.048	-0.048	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.028	0.003	10.162	0.020	0.020	0.000	0.000	0.000	0.000
524	A	524	ALA	0	-0.005	-0.008	13.075	-0.092	-0.092	0.000	0.000	0.000	0.000
525	A	525	SER	0	0.009	-0.010	15.732	0.039	0.039	0.000	0.000	0.000	0.000
526	A	526	ALA	0	-0.014	0.001	18.678	-0.039	-0.039	0.000	0.000	0.000	0.000
527	A	527	SER	0	0.066	0.020	21.945	0.016	0.016	0.000	0.000	0.000	0.000
528	A	528	ASP	-1	-0.786	-0.896	24.111	-0.068	-0.068	0.000	0.000	0.000	0.000
529	A	529	ASP	-1	-0.784	-0.858	23.022	-0.144	-0.144	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.896	0.953	25.700	0.102	0.102	0.000	0.000	0.000	0.000
531	A	531	THR	0	-0.076	-0.055	20.459	-0.025	-0.025	0.000	0.000	0.000	0.000
532	A	532	VAL	0	0.009	0.000	17.220	0.029	0.029	0.000	0.000	0.000	0.000
533	A	533	LYS	1	0.843	0.942	15.517	0.199	0.199	0.000	0.000	0.000	0.000
534	A	534	LEU	0	0.012	0.007	11.589	0.060	0.060	0.000	0.000	0.000	0.000
535	A	535	TRP	0	0.025	-0.004	10.359	-0.156	-0.156	0.000	0.000	0.000	0.000
536	A	536	ASN	0	0.056	0.022	4.762	0.010	0.034	-0.001	-0.001	-0.021	0.000
537	A	537	ARG	1	0.902	0.915	7.940	-0.750	-0.750	0.000	0.000	0.000	0.000
538	A	538	ASN	0	-0.037	0.002	6.832	-0.258	-0.258	0.000	0.000	0.000	0.000
539	A	539	GLY	0	0.027	0.010	10.120	-0.119	-0.119	0.000	0.000	0.000	0.000
540	A	540	GLN	0	0.001	0.017	6.011	0.358	0.358	0.000	0.000	0.000	0.000
541	A	541	LEU	0	-0.032	-0.011	9.696	-0.021	-0.021	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.026	-0.010	5.830	-0.210	-0.210	0.000	0.000	0.000	0.000
543	A	543	GLN	0	0.035	0.017	9.525	-0.182	-0.182	0.000	0.000	0.000	0.000
544	A	544	THR	0	-0.009	-0.002	12.839	0.130	0.130	0.000	0.000	0.000	0.000
545	A	545	LEU	0	-0.021	-0.003	15.443	-0.021	-0.021	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.053	0.021	18.703	0.035	0.035	0.000	0.000	0.000	0.000
547	A	547	GLY	0	0.030	-0.003	22.107	-0.015	-0.015	0.000	0.000	0.000	0.000
548	A	548	HIS	1	0.736	0.857	24.236	0.141	0.141	0.000	0.000	0.000	0.000
549	A	549	SER	0	0.003	0.003	26.992	-0.005	-0.005	0.000	0.000	0.000	0.000
550	A	550	SER	0	-0.017	-0.027	29.444	0.007	0.007	0.000	0.000	0.000	0.000
551	A	551	SER	0	-0.018	-0.008	28.284	-0.011	-0.011	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.069	-0.020	23.378	0.001	0.001	0.000	0.000	0.000	0.000
553	A	553	TRP	0	0.013	-0.016	26.056	0.007	0.007	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.046	0.031	25.098	0.013	0.013	0.000	0.000	0.000	0.000
555	A	555	VAL	0	-0.038	-0.030	19.677	-0.022	-0.022	0.000	0.000	0.000	0.000
556	A	556	ALA	0	0.003	0.017	21.091	0.022	0.022	0.000	0.000	0.000	0.000
557	A	557	PHE	0	0.017	0.002	13.520	-0.026	-0.026	0.000	0.000	0.000	0.000
558	A	558	SER	0	-0.040	-0.036	18.897	0.011	0.011	0.000	0.000	0.000	0.000
559	A	559	PRO	0	0.051	0.022	18.774	0.010	0.010	0.000	0.000	0.000	0.000
560	A	560	ASP	-1	-0.751	-0.827	18.405	-0.046	-0.046	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.014	0.006	14.985	0.004	0.004	0.000	0.000	0.000	0.000
562	A	562	GLN	0	-0.053	-0.023	13.394	-0.111	-0.111	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.064	-0.029	15.972	-0.051	-0.051	0.000	0.000	0.000	0.000
564	A	564	ILE	0	0.022	0.030	14.443	0.028	0.028	0.000	0.000	0.000	0.000
565	A	565	ALA	0	0.019	0.011	18.922	-0.017	-0.017	0.000	0.000	0.000	0.000
566	A	566	SER	0	0.009	0.014	21.837	0.004	0.004	0.000	0.000	0.000	0.000
567	A	567	ALA	0	0.016	0.012	23.633	-0.005	-0.005	0.000	0.000	0.000	0.000
568	A	568	SER	0	0.043	0.015	27.097	0.000	0.000	0.000	0.000	0.000	0.000
569	A	569	SER	0	0.072	0.032	29.058	0.002	0.002	0.000	0.000	0.000	0.000
570	A	570	ASP	-1	-0.778	-0.840	29.561	-0.109	-0.109	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.857	0.927	32.711	0.057	0.057	0.000	0.000	0.000	0.000
572	A	572	THR	0	-0.052	-0.032	29.684	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.028	0.000	26.343	0.002	0.002	0.000	0.000	0.000	0.000
574	A	574	LYS	1	0.802	0.906	24.348	0.157	0.157	0.000	0.000	0.000	0.000
575	A	575	LEU	0	0.002	0.008	22.784	0.005	0.005	0.000	0.000	0.000	0.000
576	A	576	TRP	0	0.010	-0.014	18.532	-0.028	-0.028	0.000	0.000	0.000	0.000
577	A	577	ASN	0	0.000	0.012	15.879	-0.029	-0.029	0.000	0.000	0.000	0.000

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