FMO DATABASE

FMODB ID: QNNZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11256538.844688
FMO2-HF: Nuclear repulsion	11044480.851262
FMO2-HF: Total energy	-212057.993426
FMO2-MP2: Total energy	-212692.559033

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.
0.619	2.811	-0.021	-1.179	-0.992	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 : 0.051 / q_NPA : 0.027

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	0.033	0.009	3.760	0.042	2.234	-0.021	-1.179	-0.992	0.005
4	A	4	MET	0	0.000	0.008	6.667	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.007	0.011	10.066	0.171	0.171	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.048	-0.024	12.845	0.092	0.092	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.961	0.962	15.375	0.421	0.421	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.823	-0.901	19.064	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.851	0.916	18.519	0.296	0.296	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.007	0.003	23.941	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.940	0.976	26.423	0.153	0.153	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.000	0.015	28.028	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.862	-0.958	30.950	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.031	0.007	34.002	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.005	0.037	37.536	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.024	-0.006	39.365	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.034	-0.042	41.237	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.016	-0.019	45.030	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.004	0.012	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.811	0.897	47.386	0.041	0.041	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.051	0.024	48.950	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.038	-0.024	45.981	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.003	0.009	47.111	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.021	0.005	45.392	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.028	-0.022	44.732	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.062	0.016	46.731	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.791	-0.877	44.048	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.001	-0.017	46.052	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.073	-0.017	40.091	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.031	-0.009	40.064	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.004	0.018	41.431	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.007	0.000	41.870	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.029	-0.042	42.500	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.021	0.016	43.887	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.049	0.030	44.007	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.753	-0.879	46.115	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.835	-0.894	41.335	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.920	0.962	42.927	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.081	-0.050	39.507	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.020	0.002	42.089	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.823	0.930	36.007	0.080	0.080	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.013	0.010	38.219	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.040	0.011	35.918	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.028	0.002	33.684	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.921	0.927	37.789	0.072	0.072	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.046	0.001	34.312	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.033	0.032	36.373	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.005	0.008	30.454	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.020	-0.013	32.831	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.092	-0.044	32.416	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.017	-0.001	33.404	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.012	-0.001	35.008	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.003	0.016	37.115	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.023	0.002	37.469	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.027	-0.007	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.022	0.016	43.250	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.063	-0.035	45.299	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.021	-0.049	47.550	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.023	0.026	48.190	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.047	-0.021	46.111	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.006	-0.019	49.053	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.016	0.021	51.335	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.040	-0.031	46.188	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.012	0.009	49.429	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.000	-0.008	43.541	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.020	-0.013	48.804	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.054	0.018	49.980	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.802	-0.884	48.307	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.022	-0.011	46.178	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.064	-0.033	42.724	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.052	-0.023	44.287	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.013	0.006	42.646	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.009	0.007	46.559	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.027	-0.036	47.157	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.014	0.008	49.275	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.033	0.022	49.810	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.776	-0.845	51.842	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.768	-0.859	49.623	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.870	0.938	52.883	0.039	0.039	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.077	-0.047	51.198	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.013	-0.002	52.171	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.864	0.948	46.161	0.070	0.070	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.024	0.010	48.260	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.006	-0.001	41.587	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.050	0.017	40.010	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.906	0.908	38.900	0.097	0.097	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.026	0.001	35.195	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.014	-0.014	36.394	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.021	0.005	37.859	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	-0.014	40.280	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.047	-0.022	43.795	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.042	0.010	46.405	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.012	-0.009	48.522	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.007	0.018	50.776	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.032	0.002	54.444	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.065	0.017	56.720	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.037	0.025	58.077	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.006	-0.001	60.009	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.029	-0.025	59.972	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.009	-0.004	56.667	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.065	-0.018	54.874	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.817	0.886	55.013	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.040	0.019	55.289	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.041	-0.030	51.891	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.013	54.758	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.016	0.001	50.385	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.056	-0.057	55.532	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.063	0.028	56.704	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.770	-0.840	56.966	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.052	-0.040	54.434	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.035	-0.005	54.588	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.035	-0.012	57.277	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.032	-0.008	53.834	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.003	57.126	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.027	-0.040	56.903	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.014	0.021	58.481	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.050	0.024	58.957	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.728	-0.867	60.488	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.852	-0.913	62.395	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.917	0.964	64.485	0.029	0.029	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.082	-0.046	64.257	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.016	-0.003	62.140	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.866	0.952	60.990	0.041	0.041	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.009	0.011	60.903	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.022	-0.002	57.420	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.046	0.008	58.045	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.869	0.893	49.750	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.059	-0.023	53.042	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.057	0.055	55.005	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.005	0.010	55.877	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.008	-0.008	59.586	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.053	-0.025	61.558	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.019	0.003	64.235	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.008	-0.005	64.817	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.001	0.015	65.675	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.020	0.002	67.974	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.075	0.008	70.803	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.047	0.024	67.630	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.057	-0.035	70.891	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.032	-0.040	68.330	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.023	0.036	63.240	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.056	-0.032	63.021	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.032	-0.008	57.660	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.000	0.012	59.060	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.030	-0.029	58.564	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.014	0.011	59.109	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.021	0.006	58.810	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.042	-0.025	61.436	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.060	0.025	61.232	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.801	-0.888	61.909	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.041	-0.039	62.789	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.036	-0.003	63.386	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.053	-0.018	66.259	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.010	0.007	63.306	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.012	0.006	64.278	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.022	-0.034	63.714	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.003	0.001	63.150	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.039	0.019	64.275	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.759	-0.829	65.540	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.786	-0.874	67.261	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.927	0.971	69.560	0.021	0.021	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.094	-0.054	70.509	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.008	-0.007	66.877	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.863	0.948	68.563	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.016	0.009	68.508	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.024	0.004	67.552	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.058	0.028	68.968	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.897	0.904	61.808	0.043	0.043	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.041	-0.008	68.061	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.016	69.725	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.000	0.009	70.531	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.019	-0.014	72.652	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.061	-0.032	71.620	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.041	0.019	73.769	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.015	-0.004	73.284	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.007	0.002	70.168	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.030	0.007	72.798	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.043	0.002	74.759	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	1	0.729	0.861	68.178	0.025	0.025	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.036	-0.017	72.236	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.001	-0.014	68.631	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.012	-0.032	65.847	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.086	-0.031	64.962	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.002	-0.004	60.399	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.020	0.013	60.295	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.027	-0.030	60.693	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.016	0.007	59.940	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.026	0.004	61.421	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.032	-0.020	61.740	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.030	0.000	60.257	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.792	-0.888	62.190	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.020	-0.010	65.030	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.046	-0.018	66.409	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.051	-0.020	67.247	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.002	0.016	66.078	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.017	0.007	63.488	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.003	0.020	64.491	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.014	0.005	61.829	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.004	-0.003	63.838	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.769	-0.900	64.829	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.771	-0.862	65.764	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.894	0.958	65.593	0.019	0.019	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.076	-0.046	66.571	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	-0.004	63.069	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.830	0.942	66.291	0.022	0.022	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.027	0.009	66.015	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.009	-0.004	69.107	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.067	0.025	70.858	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.909	0.915	68.012	0.032	0.032	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.000	0.020	73.529	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.009	0.000	74.888	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.004	0.009	75.924	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.024	-0.024	72.801	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.038	-0.016	71.992	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.043	0.018	70.606	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.032	-0.019	70.679	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.008	0.008	64.789	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.035	0.006	67.639	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.057	0.008	66.481	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	HIS	0	-0.034	0.019	59.495	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.024	-0.013	62.929	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.026	-0.053	61.870	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.024	0.031	62.090	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.025	-0.002	60.970	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.867	0.910	55.151	0.029	0.029	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.026	0.021	56.956	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.038	-0.031	58.045	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.007	0.013	56.113	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.020	0.008	58.154	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.065	-0.065	56.879	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.031	0.003	54.378	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.802	-0.858	57.382	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.014	0.003	60.334	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.015	-0.014	61.940	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.062	-0.030	59.153	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.038	-0.002	60.754	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.004	-0.006	56.522	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.018	-0.037	58.612	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.008	0.008	55.248	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.034	0.011	57.012	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.770	-0.844	57.043	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.763	-0.855	58.339	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.876	0.949	54.200	0.021	0.021	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.088	-0.053	54.572	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.014	-0.005	53.330	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.862	0.957	56.296	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.005	0.002	55.699	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	TRP	0	0.024	0.003	59.935	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.059	0.017	63.198	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.896	0.909	65.408	0.028	0.028	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.007	0.012	68.374	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.001	-0.001	68.636	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.001	0.026	67.919	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.021	-0.016	62.044	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.050	-0.025	61.396	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.031	0.008	56.461	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.010	-0.005	57.636	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.017	0.004	52.216	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.053	0.017	53.421	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.033	-0.003	49.950	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.036	0.010	47.463	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.023	0.008	48.400	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.057	-0.044	50.976	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.021	-0.047	52.728	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.061	-0.013	51.966	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.035	-0.032	51.145	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.041	0.023	52.649	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.025	-0.022	52.170	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.003	0.016	50.260	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.026	0.011	51.306	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.804	0.894	44.637	0.054	0.054	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.053	0.024	48.699	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.749	-0.851	48.781	-0.051	-0.051	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.050	-0.019	51.876	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.021	-0.015	48.927	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.013	-0.009	45.831	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.053	-0.013	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.013	0.003	46.989	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.020	-0.026	48.194	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.024	0.019	47.832	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.054	0.027	48.052	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.682	-0.827	48.366	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.879	-0.913	47.187	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.879	0.938	43.602	0.034	0.034	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.097	-0.055	43.062	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.030	0.009	43.115	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.851	0.938	43.604	0.032	0.032	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.018	0.019	41.781	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TRP	0	0.043	0.016	45.772	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASN	0	0.066	0.029	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.880	0.910	49.795	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.016	0.002	52.517	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.011	0.014	53.284	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.017	0.001	48.807	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.039	-0.018	44.843	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.044	-0.026	43.383	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.022	-0.013	37.462	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.022	0.001	40.705	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.006	0.020	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.013	-0.013	38.401	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.061	0.022	36.355	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.010	0.033	33.669	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.048	-0.033	37.301	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.028	-0.026	38.183	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.018	0.018	34.150	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.043	-0.011	30.756	0.006	0.006	0.000	0.000	0.000	0.000
307	A	307	TRP	0	-0.022	-0.023	30.808	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.047	0.025	28.720	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.058	-0.039	24.838	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.006	0.018	25.852	0.010	0.010	0.000	0.000	0.000	0.000
311	A	311	PHE	0	0.034	-0.002	22.105	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.041	-0.049	25.427	0.016	0.016	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.055	0.019	25.233	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.751	-0.831	25.965	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.036	-0.028	24.517	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.019	-0.032	25.214	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.047	0.016	27.964	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.012	0.005	25.733	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.005	0.006	28.527	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.022	-0.036	29.497	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.016	0.010	31.485	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.033	0.013	33.312	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.771	-0.890	35.876	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.816	-0.875	38.430	-0.030	-0.030	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.919	0.966	39.959	0.014	0.014	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.083	-0.059	39.147	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.015	0.005	34.429	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.814	0.912	34.879	0.036	0.036	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.019	0.012	33.166	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.009	-0.011	30.417	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.084	0.035	30.459	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.865	0.910	20.381	0.077	0.077	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.073	-0.015	26.793	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.011	-0.001	29.429	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.030	-0.010	30.424	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	HIS	0	0.035	0.027	33.717	0.006	0.006	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.072	-0.039	33.196	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	GLN	0	0.012	0.008	37.010	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.022	-0.018	37.730	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.015	0.013	37.207	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	THR	0	0.020	-0.001	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.046	0.000	43.753	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	HIS	0	-0.035	0.011	40.282	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.043	-0.021	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.049	-0.048	43.619	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.002	-0.003	38.766	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.046	-0.007	35.781	0.005	0.005	0.000	0.000	0.000	0.000
348	A	348	TRP	0	0.012	-0.008	33.610	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.025	0.019	31.686	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.026	-0.022	30.173	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.017	0.004	29.754	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.005	0.002	28.639	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.020	-0.016	30.346	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.051	0.018	29.262	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.814	-0.892	29.838	0.036	0.036	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.012	-0.003	31.456	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.058	-0.027	32.022	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.042	-0.012	35.102	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.016	0.003	33.869	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.024	0.011	34.317	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.026	-0.033	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.008	0.010	35.114	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.029	0.007	37.059	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.778	-0.884	39.649	0.005	0.005	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.793	-0.850	41.502	0.007	0.007	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.912	0.954	42.938	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.085	-0.063	43.058	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.029	0.006	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.859	0.944	39.725	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.029	0.018	38.213	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	TRP	0	0.006	-0.014	38.299	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.077	0.040	38.895	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.890	0.900	32.254	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.026	-0.004	38.384	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	375	GLY	0	-0.001	-0.015	40.976	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.060	-0.013	42.008	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.013	-0.012	43.173	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.079	-0.046	41.243	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.055	0.031	43.629	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.039	-0.015	43.763	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.008	0.017	40.378	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	0.041	0.000	45.990	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.015	0.028	39.815	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.031	-0.017	44.277	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.017	-0.016	42.985	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	SER	0	0.003	-0.003	40.112	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.080	-0.033	36.933	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.810	0.857	34.093	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.021	0.019	32.087	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.013	-0.021	31.647	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.019	0.005	29.390	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	PHE	0	0.016	0.001	30.466	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.027	-0.022	30.116	0.005	0.005	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.048	0.006	27.747	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.728	-0.835	29.811	0.077	0.077	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.040	-0.032	32.915	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	398	GLN	0	-0.015	-0.020	34.315	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.020	0.008	35.540	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	ILE	0	-0.039	-0.014	35.017	0.002	0.002	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.014	0.005	32.850	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	SER	0	-0.018	-0.027	34.297	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.010	0.009	33.598	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.055	0.028	35.525	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.740	-0.850	38.347	0.021	0.021	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.839	-0.897	39.860	0.036	0.036	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.919	0.965	39.093	-0.032	-0.032	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.068	-0.044	39.348	0.005	0.005	0.000	0.000	0.000	0.000
409	A	409	VAL	0	0.007	-0.005	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.849	0.943	37.266	-0.040	-0.040	0.000	0.000	0.000	0.000
411	A	411	LEU	0	0.031	0.021	35.392	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	TRP	0	-0.007	-0.014	38.747	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.087	0.040	39.603	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.880	0.910	36.452	-0.042	-0.042	0.000	0.000	0.000	0.000
415	A	415	ASN	0	-0.004	0.012	42.181	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	GLY	0	-0.032	-0.025	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	GLN	0	-0.009	0.004	44.911	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.029	-0.022	42.667	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.039	-0.022	40.177	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	GLN	0	0.039	0.009	39.511	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	THR	0	-0.022	-0.007	40.856	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.005	0.025	35.073	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.021	-0.001	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.035	-0.003	38.719	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	HIS	0	-0.041	0.009	32.512	0.004	0.004	0.000	0.000	0.000	0.000
426	A	426	SER	0	-0.022	-0.009	37.709	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.047	-0.053	37.387	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	428	SER	0	0.029	0.028	36.848	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	VAL	0	-0.052	-0.005	33.146	0.004	0.004	0.000	0.000	0.000	0.000
430	A	430	TRP	0	0.003	-0.022	31.298	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.016	0.021	28.810	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.014	-0.020	29.105	0.005	0.005	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.024	-0.003	25.335	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	434	PHE	0	0.032	0.013	27.408	0.004	0.004	0.000	0.000	0.000	0.000
435	A	435	SER	0	0.008	0.021	24.951	0.011	0.011	0.000	0.000	0.000	0.000
436	A	436	PRO	0	0.012	-0.011	21.809	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.844	-0.917	25.115	0.168	0.168	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.855	-0.912	27.114	0.104	0.104	0.000	0.000	0.000	0.000
439	A	439	GLN	0	-0.034	-0.015	29.762	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.110	-0.073	28.295	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	441	ILE	0	-0.023	-0.011	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.009	-0.002	26.597	0.004	0.004	0.000	0.000	0.000	0.000
443	A	443	SER	0	-0.005	-0.013	28.606	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.010	0.003	27.540	0.008	0.008	0.000	0.000	0.000	0.000
445	A	445	SER	0	0.029	0.009	29.672	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.790	-0.877	32.087	0.029	0.029	0.000	0.000	0.000	0.000
447	A	447	ASP	-1	-0.799	-0.878	34.105	0.065	0.065	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.899	0.955	31.284	-0.043	-0.043	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.067	-0.041	30.091	0.011	0.011	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.029	0.002	25.853	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.840	0.930	29.018	-0.082	-0.082	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.023	0.016	26.286	0.002	0.002	0.000	0.000	0.000	0.000
453	A	453	TRP	0	0.022	0.000	30.293	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	454	ASN	0	0.057	0.031	32.134	0.003	0.003	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.830	0.904	32.024	-0.108	-0.108	0.000	0.000	0.000	0.000
456	A	456	ASN	0	-0.012	-0.004	35.837	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.038	0.003	37.752	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.045	-0.012	37.769	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.019	-0.015	34.160	0.005	0.005	0.000	0.000	0.000	0.000
460	A	460	LEU	0	-0.058	-0.037	31.547	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	GLN	0	0.033	0.018	28.694	0.005	0.005	0.000	0.000	0.000	0.000
462	A	462	THR	0	-0.025	-0.002	31.278	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.000	0.011	24.822	0.007	0.007	0.000	0.000	0.000	0.000
464	A	464	THR	0	0.032	0.007	28.384	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.038	-0.002	26.945	0.014	0.014	0.000	0.000	0.000	0.000
466	A	466	HIS	0	-0.028	0.011	23.306	0.008	0.008	0.000	0.000	0.000	0.000
467	A	467	SER	0	-0.028	-0.010	27.798	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.002	-0.020	29.818	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	469	SER	0	-0.006	-0.019	30.270	0.008	0.008	0.000	0.000	0.000	0.000
470	A	470	VAL	0	-0.046	-0.004	26.285	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.774	0.861	27.555	-0.016	-0.016	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.022	0.028	24.888	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	473	VAL	0	-0.011	-0.017	23.619	0.009	0.009	0.000	0.000	0.000	0.000
474	A	474	ALA	0	-0.024	0.004	20.043	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	475	PHE	0	0.029	0.013	20.909	0.015	0.015	0.000	0.000	0.000	0.000
476	A	476	SER	0	-0.050	-0.033	16.168	-0.021	-0.021	0.000	0.000	0.000	0.000
477	A	477	PRO	0	0.044	0.017	15.221	-0.017	-0.017	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.797	-0.880	17.372	0.451	0.451	0.000	0.000	0.000	0.000
479	A	479	GLY	0	-0.002	0.014	19.390	-0.015	-0.015	0.000	0.000	0.000	0.000
480	A	480	GLN	0	-0.071	-0.058	18.983	-0.036	-0.036	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.062	-0.029	16.070	0.039	0.039	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.001	0.014	18.983	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	483	ALA	0	0.008	0.002	17.777	0.019	0.019	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.011	-0.027	19.852	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	485	ALA	0	-0.015	-0.003	21.731	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.066	0.027	23.355	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.737	-0.881	25.927	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.824	-0.879	25.451	0.048	0.048	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.902	0.961	24.475	0.030	0.030	0.000	0.000	0.000	0.000
490	A	490	THR	0	-0.072	-0.058	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	491	VAL	0	0.019	0.001	17.700	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.851	0.948	19.167	-0.111	-0.111	0.000	0.000	0.000	0.000
493	A	493	LEU	0	0.012	0.007	13.978	0.001	0.001	0.000	0.000	0.000	0.000
494	A	494	TRP	0	0.025	0.004	18.549	0.013	0.013	0.000	0.000	0.000	0.000
495	A	495	ASN	0	0.046	0.002	20.396	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	496	ARG	1	0.951	0.956	22.009	-0.286	-0.286	0.000	0.000	0.000	0.000
497	A	497	ASN	0	-0.010	0.002	25.196	-0.030	-0.030	0.000	0.000	0.000	0.000
498	A	498	GLY	0	-0.007	0.000	25.740	-0.014	-0.014	0.000	0.000	0.000	0.000
499	A	499	GLN	0	0.001	0.031	23.405	0.008	0.008	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.029	-0.016	21.137	0.013	0.013	0.000	0.000	0.000	0.000
501	A	501	LEU	0	-0.050	-0.027	17.119	0.010	0.010	0.000	0.000	0.000	0.000
502	A	502	GLN	0	0.040	0.013	13.597	-0.043	-0.043	0.000	0.000	0.000	0.000
503	A	503	THR	0	-0.017	-0.010	17.180	-0.042	-0.042	0.000	0.000	0.000	0.000
504	A	504	LEU	0	0.005	0.021	13.977	0.011	0.011	0.000	0.000	0.000	0.000
505	A	505	THR	0	0.026	0.002	16.792	-0.013	-0.013	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.030	-0.005	17.278	-0.025	-0.025	0.000	0.000	0.000	0.000
507	A	507	HIS	0	-0.043	0.009	19.125	-0.013	-0.013	0.000	0.000	0.000	0.000
508	A	508	SER	0	-0.048	-0.024	21.602	0.015	0.015	0.000	0.000	0.000	0.000
509	A	509	SER	0	-0.013	-0.043	24.994	0.009	0.009	0.000	0.000	0.000	0.000
510	A	510	SER	0	-0.009	0.007	25.361	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	VAL	0	-0.050	-0.015	21.273	-0.015	-0.015	0.000	0.000	0.000	0.000
512	A	512	ARG	1	0.891	0.957	24.433	0.029	0.029	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.044	0.023	23.617	0.008	0.008	0.000	0.000	0.000	0.000
514	A	514	VAL	0	-0.024	-0.018	18.015	-0.013	-0.013	0.000	0.000	0.000	0.000
515	A	515	ALA	0	-0.002	0.008	18.147	0.006	0.006	0.000	0.000	0.000	0.000
516	A	516	PHE	0	0.022	0.006	14.008	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	517	SER	0	-0.052	-0.072	11.775	-0.018	-0.018	0.000	0.000	0.000	0.000
518	A	518	PRO	0	0.026	0.001	14.474	0.060	0.060	0.000	0.000	0.000	0.000
519	A	519	ASP	-1	-0.779	-0.845	10.250	0.383	0.383	0.000	0.000	0.000	0.000
520	A	520	GLY	0	-0.031	-0.014	12.064	0.126	0.126	0.000	0.000	0.000	0.000
521	A	521	GLN	0	-0.019	0.008	6.435	0.060	0.060	0.000	0.000	0.000	0.000
522	A	522	THR	0	-0.021	-0.004	8.060	-0.028	-0.028	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.030	-0.002	10.162	0.015	0.015	0.000	0.000	0.000	0.000
524	A	524	ALA	0	0.001	-0.008	13.074	-0.088	-0.088	0.000	0.000	0.000	0.000
525	A	525	SER	0	-0.001	-0.024	15.732	0.038	0.038	0.000	0.000	0.000	0.000
526	A	526	ALA	0	-0.020	-0.002	18.678	-0.039	-0.039	0.000	0.000	0.000	0.000
527	A	527	SER	0	0.069	0.034	21.945	0.016	0.016	0.000	0.000	0.000	0.000
528	A	528	ASP	-1	-0.796	-0.866	24.111	-0.065	-0.065	0.000	0.000	0.000	0.000
529	A	529	ASP	-1	-0.771	-0.856	22.985	-0.129	-0.129	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.895	0.952	25.699	0.101	0.101	0.000	0.000	0.000	0.000
531	A	531	THR	0	-0.084	-0.059	20.392	-0.023	-0.023	0.000	0.000	0.000	0.000
532	A	532	VAL	0	0.006	-0.004	17.175	0.029	0.029	0.000	0.000	0.000	0.000
533	A	533	LYS	1	0.843	0.944	15.421	0.188	0.188	0.000	0.000	0.000	0.000
534	A	534	LEU	0	0.009	0.010	11.493	0.060	0.060	0.000	0.000	0.000	0.000
535	A	535	TRP	0	0.033	0.002	10.375	-0.153	-0.153	0.000	0.000	0.000	0.000
536	A	536	ASN	0	0.057	0.029	4.904	0.087	0.087	0.000	0.000	0.000	0.000
537	A	537	ARG	1	0.946	0.929	7.955	-0.778	-0.778	0.000	0.000	0.000	0.000
538	A	538	ASN	0	-0.064	-0.018	7.125	-0.346	-0.346	0.000	0.000	0.000	0.000
539	A	539	GLY	0	0.029	0.014	10.119	-0.118	-0.118	0.000	0.000	0.000	0.000
540	A	540	GLN	0	-0.003	0.010	6.363	0.274	0.274	0.000	0.000	0.000	0.000
541	A	541	LEU	0	-0.038	-0.016	9.695	-0.015	-0.015	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.024	-0.011	5.909	-0.191	-0.191	0.000	0.000	0.000	0.000
543	A	543	GLN	0	0.042	0.019	9.525	-0.193	-0.193	0.000	0.000	0.000	0.000
544	A	544	THR	0	-0.009	-0.004	12.840	0.129	0.129	0.000	0.000	0.000	0.000
545	A	545	LEU	0	-0.023	-0.004	15.561	-0.023	-0.023	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.041	0.014	18.703	0.034	0.034	0.000	0.000	0.000	0.000
547	A	547	GLY	0	0.044	0.005	22.107	-0.016	-0.016	0.000	0.000	0.000	0.000
548	A	548	HIS	1	0.741	0.857	24.139	0.133	0.133	0.000	0.000	0.000	0.000
549	A	549	SER	0	-0.004	0.003	26.992	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	550	SER	0	0.012	-0.011	29.438	0.005	0.005	0.000	0.000	0.000	0.000
551	A	551	SER	0	-0.029	-0.038	28.295	-0.010	-0.010	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.080	-0.027	23.293	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	TRP	0	0.010	-0.011	26.056	0.008	0.008	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.039	0.024	25.098	0.014	0.014	0.000	0.000	0.000	0.000
555	A	555	VAL	0	-0.044	-0.028	19.735	-0.022	-0.022	0.000	0.000	0.000	0.000
556	A	556	ALA	0	0.006	0.016	21.086	0.022	0.022	0.000	0.000	0.000	0.000
557	A	557	PHE	0	0.012	0.000	13.717	-0.025	-0.025	0.000	0.000	0.000	0.000
558	A	558	SER	0	-0.033	-0.027	18.898	0.011	0.011	0.000	0.000	0.000	0.000
559	A	559	PRO	0	0.046	0.019	18.775	0.011	0.011	0.000	0.000	0.000	0.000
560	A	560	ASP	-1	-0.790	-0.889	18.422	-0.042	-0.042	0.000	0.000	0.000	0.000
561	A	561	GLY	0	-0.002	0.010	14.986	0.004	0.004	0.000	0.000	0.000	0.000
562	A	562	GLN	0	-0.051	-0.025	13.181	-0.111	-0.111	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.065	-0.024	15.973	-0.051	-0.051	0.000	0.000	0.000	0.000
564	A	564	ILE	0	0.026	0.034	14.592	0.028	0.028	0.000	0.000	0.000	0.000
565	A	565	ALA	0	0.015	0.008	18.923	-0.018	-0.018	0.000	0.000	0.000	0.000
566	A	566	SER	0	0.027	0.025	21.821	0.013	0.013	0.000	0.000	0.000	0.000
567	A	567	ALA	0	0.012	0.015	23.634	-0.005	-0.005	0.000	0.000	0.000	0.000
568	A	568	SER	0	0.039	0.021	27.097	0.002	0.002	0.000	0.000	0.000	0.000
569	A	569	SER	0	0.039	0.015	29.058	0.004	0.004	0.000	0.000	0.000	0.000
570	A	570	ASP	-1	-0.781	-0.865	29.605	-0.102	-0.102	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.907	0.959	32.711	0.056	0.056	0.000	0.000	0.000	0.000
572	A	572	THR	0	-0.065	-0.026	29.679	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.039	0.003	26.277	0.003	0.003	0.000	0.000	0.000	0.000
574	A	574	LYS	1	0.795	0.904	24.238	0.146	0.146	0.000	0.000	0.000	0.000
575	A	575	LEU	0	0.009	0.012	22.790	0.005	0.005	0.000	0.000	0.000	0.000
576	A	576	TRP	0	0.007	-0.017	18.434	-0.027	-0.027	0.000	0.000	0.000	0.000
577	A	577	ASN	0	-0.007	0.002	15.842	0.005	0.005	0.000	0.000	0.000	0.000

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