FMO DATABASE

FMODB ID: 4LL5N

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	577
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11254868.967901
FMO2-HF: Nuclear repulsion	11042809.3568
FMO2-HF: Total energy	-212059.611101
FMO2-MP2: Total energy	-212693.857894

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.
1.013	2.874	-0.012	-1.042	-0.807	0.004

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 : 0.053 / 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	0.024	-0.002	3.865	0.156	1.996	-0.011	-1.041	-0.788	0.004
4	A	4	MET	0	0.002	0.015	6.944	0.019	0.019	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.033	0.011	10.530	0.177	0.177	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.031	0.004	13.011	0.088	0.088	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.917	0.944	15.434	0.481	0.481	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.758	-0.854	19.176	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.848	0.917	18.462	0.267	0.267	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.007	0.004	24.109	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.821	0.903	26.545	0.137	0.137	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.003	0.025	27.959	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.845	-0.947	31.119	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.011	0.001	34.046	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.004	0.017	37.646	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.035	-0.021	39.465	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.040	-0.042	41.448	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.018	-0.018	45.307	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.015	0.007	44.507	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.755	0.861	47.457	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.059	0.024	49.172	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.040	-0.034	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	0.012	47.259	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.025	-0.001	45.252	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.021	-0.018	44.650	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.041	0.006	46.745	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.763	-0.842	44.259	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.030	-0.026	46.263	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.036	-0.013	40.725	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.028	-0.017	39.986	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.025	-0.001	41.504	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.011	0.004	41.899	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.014	-0.011	42.635	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.046	0.026	44.027	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.018	0.001	44.349	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.741	-0.863	46.437	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.810	-0.876	41.516	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.861	0.936	43.022	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.084	-0.047	39.508	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.012	-0.002	41.981	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.799	0.908	35.992	0.072	0.072	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.008	0.006	38.439	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.025	-0.007	36.394	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.040	0.010	34.231	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.837	0.898	38.269	0.063	0.063	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.044	-0.003	34.138	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.046	0.028	37.000	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.016	0.011	30.724	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.024	-0.006	33.354	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.041	-0.015	32.693	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.010	-0.005	33.115	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.015	-0.003	35.402	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.022	0.022	37.359	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.015	-0.007	37.848	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.053	0.010	40.767	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.032	0.004	43.675	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.028	-0.017	45.751	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.017	-0.019	47.992	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.043	0.033	48.432	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.056	-0.021	46.376	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.008	-0.020	49.321	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.026	0.027	51.798	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.036	-0.035	46.167	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.007	0.010	49.416	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.011	-0.003	43.242	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.020	-0.030	48.669	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.023	0.002	49.990	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.744	-0.828	48.212	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.002	-0.004	46.334	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.054	-0.036	42.765	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.039	-0.013	44.038	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.025	0.000	42.529	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.014	0.006	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.016	-0.027	47.458	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.019	0.017	49.528	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.018	-0.002	50.095	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.734	-0.833	52.161	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.784	-0.853	49.885	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.869	0.938	53.040	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.082	-0.058	51.514	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.015	-0.002	52.492	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.846	0.936	46.845	0.062	0.062	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.028	0.013	48.326	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.013	-0.009	42.249	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.049	0.014	39.753	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.888	0.915	39.087	0.089	0.089	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.034	-0.008	35.840	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.007	0.001	36.333	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.009	0.015	37.936	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.011	-0.004	40.261	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.048	-0.021	43.786	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.037	0.017	46.552	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.029	-0.020	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.019	0.034	51.098	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.016	-0.006	54.486	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.057	0.010	56.913	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.031	0.000	58.390	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.008	0.003	60.261	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.034	-0.030	60.444	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.005	0.004	56.815	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.054	-0.006	55.311	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.754	0.850	55.163	0.033	0.033	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.050	0.022	55.543	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.034	-0.031	52.253	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.016	0.006	54.700	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.006	0.000	50.113	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.021	-0.019	55.617	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.033	0.003	56.851	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.746	-0.838	57.248	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.007	-0.003	54.669	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.036	-0.015	54.859	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.038	-0.017	57.161	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.038	-0.013	53.984	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.024	0.017	57.276	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.017	-0.025	57.105	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.020	58.747	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.035	0.005	59.147	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.737	-0.860	60.517	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.826	-0.883	62.630	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.853	0.942	64.684	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.076	-0.056	64.691	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.016	-0.004	62.623	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.852	0.943	61.164	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.013	0.011	61.204	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.027	0.000	57.680	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.046	0.015	57.840	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.805	0.860	49.391	0.064	0.064	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.036	0.001	52.754	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.022	0.012	54.672	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.011	0.009	55.672	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.003	-0.004	59.442	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.064	-0.029	61.557	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.043	0.012	64.320	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.057	-0.030	64.886	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.014	0.026	66.041	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.001	-0.006	68.395	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.093	0.008	70.418	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.068	-0.004	67.893	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.007	-0.015	70.851	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.033	-0.053	68.519	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.052	0.038	63.565	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.057	-0.015	63.486	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.011	-0.005	57.868	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.015	0.018	59.021	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.034	-0.030	58.901	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	0.006	59.160	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.023	0.009	59.195	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.046	-0.036	61.797	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.022	-0.001	61.503	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.735	-0.833	62.412	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.004	-0.001	63.092	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.039	-0.019	63.697	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.038	-0.008	66.526	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.026	-0.005	63.319	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.013	0.012	64.508	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.010	-0.025	63.950	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.005	0.007	63.393	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.031	-0.006	64.394	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.752	-0.827	65.869	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.791	-0.857	67.599	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.871	0.942	69.815	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.067	-0.039	70.546	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.007	0.001	66.752	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.798	0.901	68.728	0.025	0.025	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.014	0.007	68.650	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.025	0.002	67.979	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.052	0.013	69.301	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.848	0.880	62.027	0.041	0.041	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.026	0.000	67.795	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.006	69.586	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.009	0.023	70.427	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.003	-0.003	72.752	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.060	-0.025	72.138	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.022	0.009	74.048	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.023	73.536	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.007	0.013	70.324	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.026	0.006	72.833	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.049	0.006	74.469	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	1	0.751	0.874	67.940	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.000	0.002	72.210	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.002	-0.026	68.713	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.018	-0.005	66.371	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.083	-0.027	65.319	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.005	0.001	60.495	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.028	0.010	60.423	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.026	-0.021	61.030	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.011	0.009	60.004	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.032	0.016	61.816	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.040	-0.034	61.978	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.021	-0.004	60.098	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.733	-0.831	62.293	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.002	0.007	65.226	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.030	-0.019	66.530	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.037	-0.012	67.251	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.020	-0.001	66.155	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.021	0.013	63.521	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.011	-0.008	64.709	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.008	0.014	61.832	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.021	-0.017	63.758	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.724	-0.813	64.975	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.804	-0.865	65.885	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.881	0.955	65.667	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.047	-0.049	66.743	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.004	63.235	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.825	0.928	66.332	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.013	0.012	65.956	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.005	-0.008	69.397	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.049	0.012	70.837	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.846	0.880	68.187	0.029	0.029	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.019	0.000	73.411	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.019	0.005	74.678	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.010	0.025	75.728	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.029	-0.020	72.987	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.038	-0.011	71.864	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.030	0.010	70.583	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.033	-0.015	70.622	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.007	0.021	64.699	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.033	0.000	67.859	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.065	0.015	66.559	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	HIS	0	-0.057	-0.018	59.266	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.024	-0.018	63.036	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.015	-0.038	61.722	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.023	-0.039	61.510	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.050	-0.016	60.988	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.801	0.878	54.876	0.025	0.025	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.037	0.019	57.360	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.051	-0.040	58.430	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.004	0.014	56.582	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.030	0.011	58.563	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.049	-0.041	57.175	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.021	-0.005	54.406	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.750	-0.832	57.622	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.009	0.012	60.241	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.010	-0.008	62.357	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.042	-0.014	59.209	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.034	-0.007	61.069	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.017	0.008	56.687	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.013	-0.025	58.792	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.007	0.009	55.365	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.029	0.014	57.198	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.753	-0.845	57.065	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.756	-0.837	58.486	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.846	0.927	54.133	0.017	0.017	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.076	-0.054	54.501	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.019	-0.001	53.221	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.844	0.938	56.274	0.018	0.018	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.010	0.003	55.571	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	TRP	0	0.018	0.000	59.908	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.044	0.010	63.143	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.830	0.872	65.453	0.025	0.025	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.018	0.004	68.473	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.011	0.004	68.902	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.006	0.022	68.152	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.021	-0.013	62.130	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.041	-0.013	61.575	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.029	0.005	56.771	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.020	-0.007	57.726	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.002	0.019	52.380	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.042	0.005	53.731	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.051	0.010	49.810	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.056	-0.012	47.773	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.003	0.006	48.342	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.012	-0.033	50.898	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.020	0.000	52.644	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.041	-0.007	51.879	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.021	-0.014	50.979	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.036	0.012	52.842	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.027	-0.022	52.338	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.004	0.011	50.715	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.031	0.010	51.265	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.850	0.930	45.086	0.046	0.046	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.050	0.012	48.929	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.755	-0.851	48.027	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.006	0.008	51.577	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.038	-0.020	49.300	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.024	-0.017	46.292	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.050	-0.017	49.513	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.016	0.015	47.106	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.007	-0.018	48.210	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.028	0.020	47.810	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.033	0.014	48.303	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.650	-0.798	48.622	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.824	-0.878	47.400	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.865	0.934	43.483	0.028	0.028	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.101	-0.061	43.183	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.041	0.012	43.115	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.805	0.911	43.713	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.025	0.015	41.861	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TRP	0	0.029	0.002	45.852	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ASN	0	0.045	0.009	48.528	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.782	0.858	50.188	0.031	0.031	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.034	-0.010	52.701	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.037	0.015	53.600	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLN	0	0.016	0.029	48.926	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.026	-0.016	45.262	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.028	-0.012	43.649	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.004	-0.023	37.821	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.024	-0.004	41.135	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.017	0.034	38.740	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.007	-0.019	38.554	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.059	0.021	36.382	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.028	0.019	33.754	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.031	-0.043	37.283	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.050	-0.028	38.546	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.021	0.018	34.278	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.058	-0.010	31.061	0.006	0.006	0.000	0.000	0.000	0.000
307	A	307	TRP	0	0.004	0.000	30.739	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.043	0.026	28.827	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.057	-0.043	25.113	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.007	0.016	25.649	0.008	0.008	0.000	0.000	0.000	0.000
311	A	311	PHE	0	0.023	0.003	21.986	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.009	-0.026	25.464	0.015	0.015	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.034	0.005	25.533	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.757	-0.810	26.128	0.011	0.011	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.001	-0.007	24.533	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.022	-0.014	25.062	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.041	-0.029	27.844	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.041	-0.013	25.879	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.016	0.013	28.586	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.017	-0.024	29.455	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.016	0.012	31.582	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.011	-0.013	33.458	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.736	-0.846	36.109	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.780	-0.850	38.571	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.858	0.926	40.318	0.007	0.007	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.073	-0.046	39.373	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.013	0.001	34.674	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.814	0.913	34.997	0.027	0.027	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.023	0.017	33.306	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.013	-0.009	30.623	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.062	0.016	30.377	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.796	0.850	20.290	0.049	0.049	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.054	-0.015	26.687	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.020	-0.008	29.395	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.020	0.009	30.429	0.003	0.003	0.000	0.000	0.000	0.000
336	A	336	HIS	0	0.040	0.021	33.690	0.007	0.007	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.081	-0.035	33.461	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLN	0	0.009	0.005	37.151	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.026	-0.015	37.724	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.026	0.027	37.038	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	THR	0	0.001	-0.015	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.061	0.012	43.758	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	HIS	0	-0.038	-0.003	40.151	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.010	-0.010	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.033	-0.045	43.558	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.014	-0.009	38.833	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.049	-0.024	36.179	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	TRP	0	0.000	-0.011	33.536	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.030	0.022	31.748	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.041	-0.035	30.501	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.012	0.009	29.720	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.005	0.003	28.854	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.022	-0.027	30.505	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.033	0.009	29.367	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.722	-0.825	30.234	0.046	0.046	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.015	0.014	31.633	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.088	-0.055	32.170	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.030	-0.009	35.137	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.037	-0.009	33.680	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.023	0.020	34.378	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.011	-0.023	34.462	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.022	0.018	35.359	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.014	0.007	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.710	-0.831	39.706	0.009	0.009	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.763	-0.835	41.505	0.012	0.012	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.856	0.927	42.973	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.076	-0.057	43.190	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.042	0.011	38.040	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.830	0.927	39.593	-0.014	-0.014	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.042	0.029	38.189	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	TRP	0	-0.002	-0.013	38.367	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.060	0.026	38.966	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.865	0.897	32.216	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.023	-0.007	38.290	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.017	0.003	40.914	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.065	-0.023	41.998	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.013	-0.009	43.013	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.068	-0.026	41.056	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.052	0.020	43.658	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.048	-0.023	43.750	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.022	0.039	40.212	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.016	-0.011	44.003	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.068	0.018	45.972	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.032	-0.009	39.215	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.038	-0.019	43.942	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.001	-0.011	42.761	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	SER	0	-0.036	-0.015	40.440	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.053	-0.020	37.000	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.773	0.869	34.153	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.032	0.022	32.022	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.028	-0.032	31.719	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.018	0.003	29.406	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	PHE	0	0.018	0.005	30.825	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.025	-0.027	30.222	0.004	0.004	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.016	-0.007	27.613	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.718	-0.812	29.954	0.083	0.083	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.024	-0.013	33.062	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	398	GLN	0	-0.007	-0.011	34.306	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.028	-0.003	35.404	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	400	ILE	0	-0.046	-0.013	35.085	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.021	0.011	32.965	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	SER	0	-0.011	-0.024	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.008	0.013	33.708	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.062	0.031	35.731	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.703	-0.840	38.254	0.025	0.025	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.799	-0.867	39.862	0.040	0.040	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.860	0.930	39.048	-0.036	-0.036	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.067	-0.045	39.138	0.005	0.005	0.000	0.000	0.000	0.000
409	A	409	VAL	0	0.017	0.004	34.043	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.815	0.926	37.214	-0.045	-0.045	0.000	0.000	0.000	0.000
411	A	411	LEU	0	0.033	0.015	35.517	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	TRP	0	-0.010	-0.013	38.674	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.060	0.023	39.441	0.002	0.002	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.829	0.875	36.234	-0.052	-0.052	0.000	0.000	0.000	0.000
415	A	415	ASN	0	-0.026	-0.003	41.964	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	GLY	0	-0.005	-0.016	43.720	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	417	GLN	0	-0.002	0.014	44.741	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.023	-0.014	42.507	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.039	-0.016	40.254	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	GLN	0	0.035	0.013	39.899	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	THR	0	-0.034	-0.026	40.699	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.005	0.024	34.997	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.022	-0.006	38.936	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.059	0.013	38.620	0.003	0.003	0.000	0.000	0.000	0.000
425	A	425	HIS	0	-0.046	-0.008	32.096	0.007	0.007	0.000	0.000	0.000	0.000
426	A	426	SER	0	0.005	-0.001	37.365	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.033	-0.047	37.225	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	428	SER	0	-0.004	-0.009	36.753	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	VAL	0	-0.060	-0.016	33.121	0.003	0.003	0.000	0.000	0.000	0.000
430	A	430	TRP	0	-0.031	-0.030	31.530	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.019	0.025	28.728	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.023	-0.028	29.201	0.005	0.005	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.024	0.002	25.590	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	434	PHE	0	0.045	0.015	27.661	0.004	0.004	0.000	0.000	0.000	0.000
435	A	435	SER	0	-0.020	-0.011	24.963	0.013	0.013	0.000	0.000	0.000	0.000
436	A	436	PRO	0	-0.011	-0.020	21.560	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.803	-0.870	24.818	0.186	0.186	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.848	-0.932	27.099	0.110	0.110	0.000	0.000	0.000	0.000
439	A	439	GLN	0	-0.020	0.008	29.870	-0.013	-0.013	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.086	-0.068	28.143	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	441	ILE	0	-0.001	0.000	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.002	0.008	26.477	0.005	0.005	0.000	0.000	0.000	0.000
443	A	443	SER	0	-0.010	-0.020	28.460	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	444	ALA	0	0.000	0.004	27.536	0.009	0.009	0.000	0.000	0.000	0.000
445	A	445	SER	0	0.019	0.004	29.619	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.714	-0.837	32.007	0.030	0.030	0.000	0.000	0.000	0.000
447	A	447	ASP	-1	-0.773	-0.844	33.959	0.068	0.068	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.829	0.918	31.382	-0.051	-0.051	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.057	-0.048	30.023	0.009	0.009	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.033	0.008	25.801	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.825	0.929	28.890	-0.085	-0.085	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.021	0.013	26.030	0.003	0.003	0.000	0.000	0.000	0.000
453	A	453	TRP	0	0.001	-0.009	30.038	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	454	ASN	0	0.056	0.023	32.038	0.005	0.005	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.790	0.868	32.648	-0.113	-0.113	0.000	0.000	0.000	0.000
456	A	456	ASN	0	-0.035	-0.028	35.692	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.038	0.018	37.821	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.023	0.003	37.635	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.010	-0.004	34.029	0.006	0.006	0.000	0.000	0.000	0.000
460	A	460	LEU	0	-0.059	-0.026	31.475	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	GLN	0	0.019	0.008	28.488	0.004	0.004	0.000	0.000	0.000	0.000
462	A	462	THR	0	-0.020	-0.012	31.089	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.006	0.028	24.389	0.007	0.007	0.000	0.000	0.000	0.000
464	A	464	THR	0	0.026	-0.007	28.150	-0.014	-0.014	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.060	0.013	26.739	0.011	0.011	0.000	0.000	0.000	0.000
466	A	466	HIS	0	-0.052	-0.016	23.302	0.011	0.011	0.000	0.000	0.000	0.000
467	A	467	SER	0	-0.036	-0.023	27.373	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.015	-0.008	29.608	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	469	SER	0	-0.033	-0.018	30.021	0.009	0.009	0.000	0.000	0.000	0.000
470	A	470	VAL	0	-0.049	-0.010	26.183	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.762	0.861	27.524	-0.022	-0.022	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.027	0.026	24.846	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	473	VAL	0	-0.022	-0.028	23.347	0.007	0.007	0.000	0.000	0.000	0.000
474	A	474	ALA	0	-0.023	0.004	20.180	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	475	PHE	0	0.030	0.020	20.711	0.017	0.017	0.000	0.000	0.000	0.000
476	A	476	SER	0	-0.045	-0.036	16.371	-0.029	-0.029	0.000	0.000	0.000	0.000
477	A	477	PRO	0	0.028	0.004	15.614	-0.022	-0.022	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.739	-0.833	16.087	0.506	0.506	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.026	0.014	18.999	-0.016	-0.016	0.000	0.000	0.000	0.000
480	A	480	GLN	0	-0.038	-0.020	19.187	-0.039	-0.039	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.044	-0.020	15.851	0.031	0.031	0.000	0.000	0.000	0.000
482	A	482	ILE	0	-0.023	-0.001	18.941	-0.027	-0.027	0.000	0.000	0.000	0.000
483	A	483	ALA	0	0.025	0.013	17.526	0.021	0.021	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.002	-0.018	19.565	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	485	ALA	0	-0.005	0.002	21.336	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.070	0.033	23.280	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.726	-0.867	26.059	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.764	-0.853	25.456	0.045	0.045	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.835	0.922	24.927	0.040	0.040	0.000	0.000	0.000	0.000
490	A	490	THR	0	-0.076	-0.050	21.397	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	491	VAL	0	0.019	-0.005	17.457	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.829	0.931	19.098	-0.105	-0.105	0.000	0.000	0.000	0.000
493	A	493	LEU	0	0.023	0.014	13.752	0.002	0.002	0.000	0.000	0.000	0.000
494	A	494	TRP	0	0.006	-0.007	18.260	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ASN	0	0.044	0.011	19.935	0.005	0.005	0.000	0.000	0.000	0.000
496	A	496	ARG	1	0.931	0.941	21.835	-0.294	-0.294	0.000	0.000	0.000	0.000
497	A	497	ASN	0	-0.025	-0.002	25.068	-0.025	-0.025	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.012	-0.005	25.726	-0.014	-0.014	0.000	0.000	0.000	0.000
499	A	499	GLN	0	0.003	0.021	23.535	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.023	-0.013	21.155	0.020	0.020	0.000	0.000	0.000	0.000
501	A	501	LEU	0	-0.054	-0.023	17.122	0.009	0.009	0.000	0.000	0.000	0.000
502	A	502	GLN	0	0.042	0.011	13.236	-0.023	-0.023	0.000	0.000	0.000	0.000
503	A	503	THR	0	-0.040	-0.021	17.311	-0.036	-0.036	0.000	0.000	0.000	0.000
504	A	504	LEU	0	0.012	0.032	13.674	0.001	0.001	0.000	0.000	0.000	0.000
505	A	505	THR	0	0.023	-0.003	16.667	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.046	0.005	17.387	-0.025	-0.025	0.000	0.000	0.000	0.000
507	A	507	HIS	0	-0.056	-0.014	19.045	-0.019	-0.019	0.000	0.000	0.000	0.000
508	A	508	SER	0	-0.016	-0.010	21.483	0.013	0.013	0.000	0.000	0.000	0.000
509	A	509	SER	0	-0.013	-0.036	24.943	0.012	0.012	0.000	0.000	0.000	0.000
510	A	510	SER	0	-0.025	-0.006	25.369	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	VAL	0	-0.067	-0.026	21.085	-0.013	-0.013	0.000	0.000	0.000	0.000
512	A	512	ARG	1	0.850	0.927	24.411	0.030	0.030	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.046	0.018	23.641	0.010	0.010	0.000	0.000	0.000	0.000
514	A	514	VAL	0	-0.039	-0.027	17.793	-0.016	-0.016	0.000	0.000	0.000	0.000
515	A	515	ALA	0	-0.008	0.005	18.139	0.007	0.007	0.000	0.000	0.000	0.000
516	A	516	PHE	0	0.032	0.012	13.594	-0.005	-0.005	0.000	0.000	0.000	0.000
517	A	517	SER	0	-0.043	-0.041	11.710	-0.039	-0.039	0.000	0.000	0.000	0.000
518	A	518	PRO	0	0.010	-0.009	14.412	0.058	0.058	0.000	0.000	0.000	0.000
519	A	519	ASP	-1	-0.798	-0.873	10.268	0.474	0.474	0.000	0.000	0.000	0.000
520	A	520	GLY	0	-0.001	-0.005	12.285	0.122	0.122	0.000	0.000	0.000	0.000
521	A	521	GLN	0	-0.030	0.004	7.057	0.257	0.257	0.000	0.000	0.000	0.000
522	A	522	THR	0	-0.053	-0.026	8.149	0.025	0.025	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.017	0.001	10.024	0.013	0.013	0.000	0.000	0.000	0.000
524	A	524	ALA	0	0.004	0.000	12.860	-0.092	-0.092	0.000	0.000	0.000	0.000
525	A	525	SER	0	0.000	-0.010	15.602	0.039	0.039	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.000	0.006	18.640	-0.038	-0.038	0.000	0.000	0.000	0.000
527	A	527	SER	0	0.043	0.022	21.898	0.015	0.015	0.000	0.000	0.000	0.000
528	A	528	ASP	-1	-0.735	-0.828	24.277	-0.057	-0.057	0.000	0.000	0.000	0.000
529	A	529	ASP	-1	-0.765	-0.855	22.914	-0.126	-0.126	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.838	0.941	25.689	0.085	0.085	0.000	0.000	0.000	0.000
531	A	531	THR	0	-0.079	-0.065	20.488	-0.017	-0.017	0.000	0.000	0.000	0.000
532	A	532	VAL	0	0.024	0.012	17.409	0.027	0.027	0.000	0.000	0.000	0.000
533	A	533	LYS	1	0.829	0.919	15.687	0.167	0.167	0.000	0.000	0.000	0.000
534	A	534	LEU	0	0.006	0.007	11.647	0.057	0.057	0.000	0.000	0.000	0.000
535	A	535	TRP	0	0.002	-0.013	10.198	-0.143	-0.143	0.000	0.000	0.000	0.000
536	A	536	ASN	0	0.068	0.027	4.775	-0.203	-0.182	-0.001	-0.001	-0.019	0.000
537	A	537	ARG	1	0.860	0.900	8.215	-0.851	-0.851	0.000	0.000	0.000	0.000
538	A	538	ASN	0	-0.023	0.000	6.522	-0.169	-0.169	0.000	0.000	0.000	0.000
539	A	539	GLY	0	0.019	0.004	10.151	-0.142	-0.142	0.000	0.000	0.000	0.000
540	A	540	GLN	0	0.003	0.018	5.470	0.461	0.461	0.000	0.000	0.000	0.000
541	A	541	LEU	0	-0.019	-0.012	9.302	-0.013	-0.013	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.006	0.006	5.712	-0.196	-0.196	0.000	0.000	0.000	0.000
543	A	543	GLN	0	0.019	0.000	9.330	-0.164	-0.164	0.000	0.000	0.000	0.000
544	A	544	THR	0	0.005	0.006	12.853	0.124	0.124	0.000	0.000	0.000	0.000
545	A	545	LEU	0	-0.029	-0.006	15.672	-0.035	-0.035	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.038	0.009	18.958	0.032	0.032	0.000	0.000	0.000	0.000
547	A	547	GLY	0	0.033	0.002	22.398	-0.016	-0.016	0.000	0.000	0.000	0.000
548	A	548	HIS	1	0.741	0.873	24.366	0.112	0.112	0.000	0.000	0.000	0.000
549	A	549	SER	0	0.013	0.004	27.048	-0.006	-0.006	0.000	0.000	0.000	0.000
550	A	550	SER	0	-0.009	-0.028	29.844	0.003	0.003	0.000	0.000	0.000	0.000
551	A	551	SER	0	-0.049	-0.030	28.487	-0.009	-0.009	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.045	-0.021	23.479	0.004	0.004	0.000	0.000	0.000	0.000
553	A	553	TRP	0	-0.014	-0.023	26.223	0.008	0.008	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.041	0.026	24.960	0.013	0.013	0.000	0.000	0.000	0.000
555	A	555	VAL	0	-0.040	-0.035	19.812	-0.020	-0.020	0.000	0.000	0.000	0.000
556	A	556	ALA	0	0.008	0.015	20.945	0.021	0.021	0.000	0.000	0.000	0.000
557	A	557	PHE	0	0.009	0.007	13.397	-0.024	-0.024	0.000	0.000	0.000	0.000
558	A	558	SER	0	-0.036	-0.031	18.861	0.009	0.009	0.000	0.000	0.000	0.000
559	A	559	PRO	0	0.040	0.013	18.892	0.016	0.016	0.000	0.000	0.000	0.000
560	A	560	ASP	-1	-0.736	-0.810	18.460	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.008	0.001	14.944	0.005	0.005	0.000	0.000	0.000	0.000
562	A	562	GLN	0	-0.033	-0.009	13.548	-0.102	-0.102	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.070	-0.041	16.093	-0.048	-0.048	0.000	0.000	0.000	0.000
564	A	564	ILE	0	0.023	0.035	14.495	0.030	0.030	0.000	0.000	0.000	0.000
565	A	565	ALA	0	0.038	0.016	19.058	-0.022	-0.022	0.000	0.000	0.000	0.000
566	A	566	SER	0	0.026	-0.001	21.934	0.001	0.001	0.000	0.000	0.000	0.000
567	A	567	ALA	0	0.019	0.017	23.832	-0.008	-0.008	0.000	0.000	0.000	0.000
568	A	568	SER	0	0.052	0.013	27.113	0.001	0.001	0.000	0.000	0.000	0.000
569	A	569	SER	0	0.087	0.051	29.408	0.002	0.002	0.000	0.000	0.000	0.000
570	A	570	ASP	-1	-0.761	-0.831	29.686	-0.089	-0.089	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.867	0.928	33.006	0.045	0.045	0.000	0.000	0.000	0.000
572	A	572	THR	0	-0.069	-0.050	29.758	0.000	0.000	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.013	-0.005	26.838	0.003	0.003	0.000	0.000	0.000	0.000
574	A	574	LYS	1	0.828	0.916	24.793	0.125	0.125	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.011	0.008	22.780	0.005	0.005	0.000	0.000	0.000	0.000
576	A	576	TRP	0	0.001	-0.011	18.466	-0.031	-0.031	0.000	0.000	0.000	0.000
577	A	577	ASN	0	0.008	0.006	15.947	-0.031	-0.031	0.000	0.000	0.000	0.000

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