FMO DATABASE

FMODB ID: QV2ZY

Calculation Name: 1IO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IO1

Chain ID: A

ChEMBL ID:

UniProt ID: P06179

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4845377.83369
FMO2-HF: Nuclear repulsion	4702649.124986
FMO2-HF: Total energy	-142728.708704
FMO2-MP2: Total energy	-143151.724908

3D Structure Molmil

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:56:ASN)

Summations of interaction energy for fragment #1(A:56:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.52	-22.101	6.616	-4.153	-5.882	0.037

Interaction energy analysis for fragmet #1(A:56:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.020

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	58	LYS	1	0.962	0.981	2.019	-18.172	-15.344	6.583	-4.072	-5.339	0.035
4	A	59	GLY	0	0.055	0.044	3.712	-3.633	-3.234	0.032	-0.036	-0.395	0.002
5	A	60	LEU	0	0.075	0.040	5.706	-0.094	-0.094	0.000	0.000	0.000	0.000
6	A	61	THR	0	-0.066	-0.047	6.241	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	62	GLN	0	0.007	0.004	7.866	0.025	0.025	0.000	0.000	0.000	0.000
8	A	63	ALA	0	0.028	0.031	9.737	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	64	SER	0	0.029	0.004	11.278	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	65	ARG	1	0.855	0.922	8.852	-1.483	-1.483	0.000	0.000	0.000	0.000
11	A	66	ASN	0	0.054	0.024	12.799	0.046	0.046	0.000	0.000	0.000	0.000
12	A	67	ALA	0	0.032	0.021	15.593	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	68	ASN	0	-0.060	-0.036	16.210	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.880	-0.929	17.448	0.195	0.195	0.000	0.000	0.000	0.000
15	A	70	GLY	0	-0.005	-0.004	19.690	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	71	ILE	0	-0.016	-0.016	21.012	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	72	SER	0	-0.009	-0.009	21.856	0.000	0.000	0.000	0.000	0.000	0.000
18	A	73	ILE	0	-0.011	0.012	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	74	ALA	0	0.021	0.023	25.783	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	75	GLN	0	-0.035	-0.030	26.623	0.010	0.010	0.000	0.000	0.000	0.000
21	A	76	THR	0	-0.052	-0.035	27.649	0.003	0.003	0.000	0.000	0.000	0.000
22	A	77	THR	0	-0.031	-0.031	29.552	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	78	GLU	-1	-0.787	-0.865	31.653	0.026	0.026	0.000	0.000	0.000	0.000
24	A	79	GLY	0	-0.010	0.000	32.893	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	80	ALA	0	0.001	-0.003	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	81	LEU	0	0.029	0.009	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	82	ASN	0	-0.007	0.006	37.424	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	83	GLU	-1	-0.834	-0.911	39.174	0.038	0.038	0.000	0.000	0.000	0.000
29	A	84	ILE	0	0.003	0.012	39.271	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	85	ASN	0	0.049	0.023	41.801	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	86	ASN	0	-0.061	-0.038	42.392	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	87	ASN	0	-0.025	-0.023	44.369	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	88	LEU	0	0.040	0.020	44.878	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	89	GLN	0	-0.040	-0.027	46.363	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	90	ARG	1	0.813	0.895	49.469	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	91	VAL	0	0.015	-0.010	50.713	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	92	ARG	1	0.843	0.917	52.055	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	93	GLU	-1	-0.881	-0.936	52.543	0.020	0.020	0.000	0.000	0.000	0.000
39	A	94	LEU	0	-0.005	0.004	54.344	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	95	ALA	0	0.021	0.017	56.545	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.032	-0.010	57.729	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.022	-0.009	59.754	0.000	0.000	0.000	0.000	0.000	0.000
43	A	98	SER	0	-0.043	-0.040	61.130	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	99	ALA	0	-0.003	-0.001	62.817	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	100	ASN	0	-0.006	0.010	64.650	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	101	SER	0	-0.004	-0.017	67.136	0.000	0.000	0.000	0.000	0.000	0.000
47	A	102	THR	0	-0.067	-0.039	70.322	0.000	0.000	0.000	0.000	0.000	0.000
48	A	103	ASN	0	-0.064	-0.011	65.308	0.002	0.002	0.000	0.000	0.000	0.000
49	A	104	SER	0	-0.006	-0.017	69.412	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	105	GLN	0	0.036	-0.011	68.457	0.001	0.001	0.000	0.000	0.000	0.000
51	A	106	SER	0	0.009	-0.004	67.259	0.000	0.000	0.000	0.000	0.000	0.000
52	A	107	ASP	-1	-0.844	-0.881	65.969	0.010	0.010	0.000	0.000	0.000	0.000
53	A	108	LEU	0	0.001	-0.003	63.928	0.001	0.001	0.000	0.000	0.000	0.000
54	A	109	ASP	-1	-0.799	-0.862	62.627	0.002	0.002	0.000	0.000	0.000	0.000
55	A	110	SER	0	-0.039	-0.012	61.610	0.001	0.001	0.000	0.000	0.000	0.000
56	A	111	ILE	0	0.010	-0.003	59.418	0.001	0.001	0.000	0.000	0.000	0.000
57	A	112	GLN	0	0.031	0.020	56.756	0.000	0.000	0.000	0.000	0.000	0.000
58	A	113	ALA	0	-0.010	0.016	57.084	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	114	GLU	-1	-0.765	-0.860	53.404	0.021	0.021	0.000	0.000	0.000	0.000
60	A	115	ILE	0	0.020	0.006	53.401	0.001	0.001	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.027	-0.035	52.429	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	117	GLN	0	-0.006	0.002	51.297	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	118	ARG	1	0.787	0.888	48.286	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	119	LEU	0	0.023	0.016	47.560	0.000	0.000	0.000	0.000	0.000	0.000
65	A	120	ASN	0	0.008	0.000	47.026	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	121	GLU	-1	-0.786	-0.845	43.053	0.030	0.030	0.000	0.000	0.000	0.000
67	A	122	ILE	0	-0.013	-0.003	43.160	0.001	0.001	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.820	-0.896	42.143	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	124	ARG	1	0.747	0.833	39.365	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	125	VAL	0	-0.020	-0.015	38.084	0.001	0.001	0.000	0.000	0.000	0.000
71	A	126	SER	0	-0.007	0.005	37.574	0.000	0.000	0.000	0.000	0.000	0.000
72	A	127	GLY	0	-0.002	0.005	37.013	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	128	GLN	0	-0.054	-0.033	36.340	0.003	0.003	0.000	0.000	0.000	0.000
74	A	129	THR	0	-0.038	-0.025	32.531	0.011	0.011	0.000	0.000	0.000	0.000
75	A	130	GLN	0	-0.051	-0.041	28.610	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	131	PHE	0	0.020	0.018	21.925	0.013	0.013	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.021	-0.013	20.420	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	133	GLY	0	0.036	0.028	24.696	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	134	VAL	0	-0.006	-0.004	25.306	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.911	0.948	28.205	0.013	0.013	0.000	0.000	0.000	0.000
81	A	136	VAL	0	-0.001	-0.013	28.900	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	137	LEU	0	0.054	0.040	31.542	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	138	ALA	0	0.029	0.031	34.831	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	139	GLN	0	-0.029	-0.022	31.594	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	140	ASP	-1	-0.783	-0.878	34.211	-0.074	-0.074	0.000	0.000	0.000	0.000
86	A	141	ASN	0	-0.083	-0.055	28.835	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	142	THR	0	0.012	0.001	27.474	0.010	0.010	0.000	0.000	0.000	0.000
88	A	143	LEU	0	-0.025	-0.015	23.970	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	144	THR	0	0.002	0.011	21.381	0.008	0.008	0.000	0.000	0.000	0.000
90	A	145	ILE	0	-0.042	-0.013	17.856	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	146	GLN	0	-0.025	-0.026	13.229	0.063	0.063	0.000	0.000	0.000	0.000
92	A	147	VAL	0	-0.038	-0.035	14.679	0.081	0.081	0.000	0.000	0.000	0.000
93	A	148	GLY	0	0.033	0.019	12.908	0.055	0.055	0.000	0.000	0.000	0.000
94	A	149	ALA	0	-0.092	-0.046	8.658	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	150	ASN	0	-0.093	-0.063	10.230	-0.444	-0.444	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.881	-0.940	12.943	-0.910	-0.910	0.000	0.000	0.000	0.000
97	A	152	GLY	0	0.013	0.011	16.022	0.039	0.039	0.000	0.000	0.000	0.000
98	A	153	GLU	-1	-0.850	-0.894	13.524	-0.974	-0.974	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.064	-0.054	16.590	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	155	ILE	0	-0.041	-0.015	19.340	0.017	0.017	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.801	-0.894	21.954	-0.248	-0.248	0.000	0.000	0.000	0.000
102	A	157	ILE	0	-0.058	-0.035	23.373	0.021	0.021	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.820	-0.898	26.860	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	159	LEU	0	-0.041	0.004	27.901	0.015	0.015	0.000	0.000	0.000	0.000
105	A	160	LYS	1	0.822	0.883	31.565	0.077	0.077	0.000	0.000	0.000	0.000
106	A	161	GLN	0	-0.033	-0.011	35.316	0.009	0.009	0.000	0.000	0.000	0.000
107	A	162	ILE	0	-0.018	0.011	37.911	0.000	0.000	0.000	0.000	0.000	0.000
108	A	163	ASN	0	0.027	0.025	39.978	0.006	0.006	0.000	0.000	0.000	0.000
109	A	164	SER	0	0.036	-0.017	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	165	GLN	0	-0.006	0.007	44.798	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	166	THR	0	-0.008	-0.022	41.582	0.001	0.001	0.000	0.000	0.000	0.000
112	A	167	LEU	0	-0.046	-0.015	42.931	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	168	GLY	0	-0.014	0.004	46.088	0.001	0.001	0.000	0.000	0.000	0.000
114	A	169	LEU	0	-0.080	-0.064	48.735	0.002	0.002	0.000	0.000	0.000	0.000
115	A	170	ASP	-1	-0.821	-0.921	49.251	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	171	THR	0	-0.044	-0.017	51.025	0.001	0.001	0.000	0.000	0.000	0.000
117	A	172	LEU	0	-0.070	-0.021	53.287	0.000	0.000	0.000	0.000	0.000	0.000
118	A	173	ASN	0	-0.036	-0.041	55.406	0.002	0.002	0.000	0.000	0.000	0.000
119	A	174	VAL	0	0.018	0.000	58.807	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	175	GLN	0	0.011	0.010	61.430	0.000	0.000	0.000	0.000	0.000	0.000
121	A	176	GLN	0	0.042	0.022	64.131	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.813	0.913	66.164	0.011	0.011	0.000	0.000	0.000	0.000
123	A	178	TYR	0	0.002	-0.019	68.212	0.001	0.001	0.000	0.000	0.000	0.000
124	A	179	LYS	1	0.915	0.957	72.115	0.003	0.003	0.000	0.000	0.000	0.000
125	A	180	VAL	0	0.023	0.006	72.019	0.001	0.001	0.000	0.000	0.000	0.000
126	A	181	SER	0	-0.067	-0.037	74.901	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	ASP	-1	-0.776	-0.851	76.895	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.015	-0.002	79.127	0.000	0.000	0.000	0.000	0.000	0.000
129	A	184	ALA	0	0.034	0.018	81.050	0.000	0.000	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.005	0.001	79.860	0.001	0.001	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.032	-0.018	81.653	0.000	0.000	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.027	0.024	79.466	0.001	0.001	0.000	0.000	0.000	0.000
133	A	188	THR	0	-0.019	-0.015	82.001	0.000	0.000	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.056	0.041	82.566	0.000	0.000	0.000	0.000	0.000	0.000
135	A	190	TYR	0	-0.039	-0.025	83.139	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	191	ALA	0	0.048	0.039	78.311	0.001	0.001	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.904	-0.949	78.189	0.000	0.000	0.000	0.000	0.000	0.000
138	A	193	THR	0	-0.004	-0.013	78.059	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	194	THR	0	-0.008	-0.015	75.190	0.000	0.000	0.000	0.000	0.000	0.000
140	A	195	ILE	0	-0.021	0.018	77.765	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	ALA	0	0.022	0.014	81.459	0.001	0.001	0.000	0.000	0.000	0.000
142	A	197	LEU	0	0.002	-0.001	83.159	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	198	ASP	-1	-0.780	-0.850	86.974	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	199	ASN	0	0.002	-0.025	88.506	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	SER	0	-0.117	-0.079	90.810	0.000	0.000	0.000	0.000	0.000	0.000
146	A	201	THR	0	0.015	-0.006	92.496	0.000	0.000	0.000	0.000	0.000	0.000
147	A	202	PHE	0	-0.003	0.010	94.931	0.000	0.000	0.000	0.000	0.000	0.000
148	A	203	LYS	1	0.862	0.911	97.032	0.002	0.002	0.000	0.000	0.000	0.000
149	A	204	ALA	0	-0.008	0.000	98.910	0.000	0.000	0.000	0.000	0.000	0.000
150	A	205	SER	0	-0.033	-0.019	98.877	0.000	0.000	0.000	0.000	0.000	0.000
151	A	206	ALA	0	0.048	0.023	100.879	0.000	0.000	0.000	0.000	0.000	0.000
152	A	207	THR	0	-0.008	-0.009	103.011	0.000	0.000	0.000	0.000	0.000	0.000
153	A	208	GLY	0	-0.029	-0.010	105.699	0.000	0.000	0.000	0.000	0.000	0.000
154	A	209	LEU	0	-0.045	-0.010	104.112	0.000	0.000	0.000	0.000	0.000	0.000
155	A	210	GLY	0	-0.036	-0.011	108.160	0.000	0.000	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.034	-0.013	108.243	0.000	0.000	0.000	0.000	0.000	0.000
157	A	212	THR	0	-0.055	-0.040	106.720	0.000	0.000	0.000	0.000	0.000	0.000
158	A	213	ASP	-1	-0.791	-0.889	101.300	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	214	GLN	0	-0.019	0.018	102.313	0.000	0.000	0.000	0.000	0.000	0.000
160	A	215	LYS	1	0.825	0.890	97.812	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	216	ILE	0	0.065	0.033	94.085	0.000	0.000	0.000	0.000	0.000	0.000
162	A	217	ASP	-1	-0.846	-0.890	95.509	0.002	0.002	0.000	0.000	0.000	0.000
163	A	218	GLY	0	-0.024	-0.020	91.997	0.001	0.001	0.000	0.000	0.000	0.000
164	A	219	ASP	-1	-0.803	-0.865	86.985	0.002	0.002	0.000	0.000	0.000	0.000
165	A	220	LEU	0	-0.002	-0.001	89.637	0.000	0.000	0.000	0.000	0.000	0.000
166	A	221	LYS	1	0.786	0.874	90.024	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	222	PHE	0	0.013	-0.006	87.049	0.000	0.000	0.000	0.000	0.000	0.000
168	A	223	ASP	-1	-0.744	-0.842	90.665	0.002	0.002	0.000	0.000	0.000	0.000
169	A	224	ASP	-1	-0.858	-0.926	87.734	0.002	0.002	0.000	0.000	0.000	0.000
170	A	225	THR	0	-0.058	-0.022	89.587	0.000	0.000	0.000	0.000	0.000	0.000
171	A	226	THR	0	-0.119	-0.095	92.547	0.000	0.000	0.000	0.000	0.000	0.000
172	A	227	GLY	0	-0.003	0.011	90.433	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	228	LYS	1	0.761	0.874	91.437	0.001	0.001	0.000	0.000	0.000	0.000
174	A	229	TYR	0	0.062	0.023	87.448	0.000	0.000	0.000	0.000	0.000	0.000
175	A	230	TYR	0	-0.001	-0.003	93.481	0.000	0.000	0.000	0.000	0.000	0.000
176	A	231	ALA	0	0.036	0.025	94.561	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	LYS	1	0.790	0.901	96.631	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	233	VAL	0	0.014	0.003	98.186	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	THR	0	-0.016	-0.043	100.676	0.000	0.000	0.000	0.000	0.000	0.000
180	A	235	VAL	0	-0.027	-0.019	102.760	0.000	0.000	0.000	0.000	0.000	0.000
181	A	236	THR	0	0.026	0.022	104.622	0.000	0.000	0.000	0.000	0.000	0.000
182	A	237	GLY	0	0.042	0.016	106.687	0.000	0.000	0.000	0.000	0.000	0.000
183	A	238	GLY	0	0.012	0.009	109.505	0.000	0.000	0.000	0.000	0.000	0.000
184	A	239	THR	0	-0.038	-0.024	111.007	0.000	0.000	0.000	0.000	0.000	0.000
185	A	240	GLY	0	-0.004	-0.004	111.909	0.000	0.000	0.000	0.000	0.000	0.000
186	A	241	LYS	1	0.866	0.924	108.167	0.000	0.000	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.763	-0.857	104.642	0.001	0.001	0.000	0.000	0.000	0.000
188	A	243	GLY	0	-0.012	-0.010	104.076	0.000	0.000	0.000	0.000	0.000	0.000
189	A	244	TYR	0	0.013	0.015	97.143	0.000	0.000	0.000	0.000	0.000	0.000
190	A	245	TYR	0	-0.022	-0.034	100.372	0.000	0.000	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.777	-0.867	97.720	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	247	VAL	0	-0.049	-0.036	94.278	0.000	0.000	0.000	0.000	0.000	0.000
193	A	248	SER	0	-0.005	-0.002	95.042	0.000	0.000	0.000	0.000	0.000	0.000
194	A	249	VAL	0	0.004	-0.004	88.880	0.000	0.000	0.000	0.000	0.000	0.000
195	A	250	ASP	-1	-0.754	-0.857	87.993	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	251	LYS	1	0.867	0.931	85.988	0.003	0.003	0.000	0.000	0.000	0.000
197	A	252	THR	0	-0.061	-0.030	84.341	0.000	0.000	0.000	0.000	0.000	0.000
198	A	253	ASN	0	-0.175	-0.127	83.365	0.000	0.000	0.000	0.000	0.000	0.000
199	A	254	GLY	0	0.055	0.027	85.068	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.915	-0.929	87.046	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	256	VAL	0	0.015	0.016	90.521	0.000	0.000	0.000	0.000	0.000	0.000
202	A	257	THR	0	-0.021	-0.018	92.946	0.000	0.000	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.026	-0.013	96.651	0.000	0.000	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.017	0.022	98.551	0.000	0.000	0.000	0.000	0.000	0.000
205	A	260	GLY	0	-0.013	-0.020	100.179	0.000	0.000	0.000	0.000	0.000	0.000
206	A	261	GLY	0	-0.012	0.005	103.247	0.000	0.000	0.000	0.000	0.000	0.000
207	A	262	ALA	0	-0.005	-0.001	104.363	0.000	0.000	0.000	0.000	0.000	0.000
208	A	263	THR	0	0.046	0.012	106.171	0.000	0.000	0.000	0.000	0.000	0.000
209	A	264	SER	0	-0.035	-0.022	108.276	0.000	0.000	0.000	0.000	0.000	0.000
210	A	265	PRO	0	-0.009	0.015	105.683	0.000	0.000	0.000	0.000	0.000	0.000
211	A	266	LEU	0	0.020	0.017	101.243	0.000	0.000	0.000	0.000	0.000	0.000
212	A	267	THR	0	-0.036	-0.026	105.661	0.000	0.000	0.000	0.000	0.000	0.000
213	A	268	GLY	0	0.008	0.003	106.065	0.000	0.000	0.000	0.000	0.000	0.000
214	A	269	GLY	0	-0.058	-0.019	103.653	0.000	0.000	0.000	0.000	0.000	0.000
215	A	270	LEU	0	-0.010	-0.003	95.611	0.000	0.000	0.000	0.000	0.000	0.000
216	A	271	PRO	0	-0.007	0.005	97.893	0.000	0.000	0.000	0.000	0.000	0.000
217	A	272	ALA	0	-0.001	-0.025	97.487	0.000	0.000	0.000	0.000	0.000	0.000
218	A	273	THR	0	-0.026	-0.031	94.495	0.000	0.000	0.000	0.000	0.000	0.000
219	A	274	ALA	0	-0.048	-0.015	93.117	0.000	0.000	0.000	0.000	0.000	0.000
220	A	275	THR	0	-0.039	-0.056	89.992	0.000	0.000	0.000	0.000	0.000	0.000
221	A	276	GLU	-1	-0.878	-0.900	86.334	0.005	0.005	0.000	0.000	0.000	0.000
222	A	277	ASP	-1	-0.822	-0.897	87.554	0.003	0.003	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.035	-0.014	84.944	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	LYS	1	0.820	0.877	82.751	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	280	ASN	0	-0.008	-0.018	79.566	0.000	0.000	0.000	0.000	0.000	0.000
226	A	281	VAL	0	0.000	0.005	83.521	0.000	0.000	0.000	0.000	0.000	0.000
227	A	282	GLN	0	-0.041	-0.004	82.753	0.000	0.000	0.000	0.000	0.000	0.000
228	A	283	VAL	0	-0.037	-0.023	79.946	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	284	ALA	0	0.050	0.026	82.840	0.001	0.001	0.000	0.000	0.000	0.000
230	A	285	ASN	0	-0.018	-0.032	79.968	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	286	ALA	0	-0.020	-0.018	80.209	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	ASP	-1	-0.861	-0.932	81.692	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	288	LEU	0	-0.069	-0.030	77.297	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	289	THR	0	0.032	0.017	76.606	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	290	GLU	-1	-0.875	-0.939	71.740	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	291	ALA	0	0.017	0.011	72.182	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	292	LYS	1	0.881	0.928	72.987	0.006	0.006	0.000	0.000	0.000	0.000
238	A	293	ALA	0	0.013	0.028	72.726	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	294	ALA	0	0.008	0.001	68.703	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	295	LEU	0	-0.004	-0.011	69.378	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	296	THR	0	-0.032	-0.024	71.422	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	297	ALA	0	-0.052	-0.026	67.813	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	298	ALA	0	-0.038	-0.010	67.007	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.007	0.002	68.009	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	300	VAL	0	-0.039	-0.022	70.073	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	THR	0	-0.018	-0.015	72.508	0.001	0.001	0.000	0.000	0.000	0.000
247	A	302	GLY	0	-0.011	0.007	76.063	0.000	0.000	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.024	-0.032	77.921	0.000	0.000	0.000	0.000	0.000	0.000
249	A	304	ALA	0	0.018	0.021	76.802	0.000	0.000	0.000	0.000	0.000	0.000
250	A	305	SER	0	-0.058	-0.022	78.217	0.001	0.001	0.000	0.000	0.000	0.000
251	A	306	VAL	0	0.039	0.017	77.203	0.000	0.000	0.000	0.000	0.000	0.000
252	A	307	VAL	0	-0.017	-0.007	76.745	0.000	0.000	0.000	0.000	0.000	0.000
253	A	308	LYS	1	0.840	0.911	76.762	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	309	MET	0	-0.007	0.004	72.622	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	SER	0	-0.018	-0.016	75.603	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	TYR	0	0.025	0.025	70.764	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	312	THR	0	-0.042	-0.020	75.065	0.001	0.001	0.000	0.000	0.000	0.000
258	A	313	ASP	-1	-0.787	-0.887	73.002	0.002	0.002	0.000	0.000	0.000	0.000
259	A	314	ASN	0	-0.013	-0.024	71.500	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	315	ASN	0	-0.106	-0.051	74.379	0.000	0.000	0.000	0.000	0.000	0.000
261	A	316	GLY	0	-0.018	-0.003	77.979	0.000	0.000	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.899	0.949	72.538	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	318	THR	0	-0.012	-0.010	76.527	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	ILE	0	-0.057	-0.028	71.327	0.001	0.001	0.000	0.000	0.000	0.000
265	A	320	ASP	-1	-0.803	-0.890	75.689	0.002	0.002	0.000	0.000	0.000	0.000
266	A	321	GLY	0	-0.017	-0.015	72.328	0.001	0.001	0.000	0.000	0.000	0.000
267	A	322	GLY	0	-0.007	0.004	71.325	0.000	0.000	0.000	0.000	0.000	0.000
268	A	323	LEU	0	0.005	0.001	72.309	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	324	ALA	0	0.000	-0.003	72.040	0.000	0.000	0.000	0.000	0.000	0.000
270	A	325	VAL	0	-0.004	-0.003	72.861	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	LYS	1	0.851	0.919	73.702	0.006	0.006	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.013	-0.017	73.959	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	GLY	0	0.015	0.014	75.689	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	ASP	-1	-0.955	-0.988	75.856	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	330	ASP	-1	-0.818	-0.866	70.608	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	331	TYR	0	-0.040	-0.060	71.486	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	TYR	0	0.001	-0.019	67.677	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	333	SER	0	-0.009	-0.032	66.025	0.000	0.000	0.000	0.000	0.000	0.000
279	A	334	ALA	0	-0.045	-0.021	68.660	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	THR	0	0.005	0.001	68.092	0.001	0.001	0.000	0.000	0.000	0.000
281	A	336	GLN	0	-0.014	-0.005	70.714	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	337	ASN	0	-0.018	-0.014	70.868	0.002	0.002	0.000	0.000	0.000	0.000
283	A	338	LYS	1	0.878	0.903	72.481	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.756	-0.837	74.679	0.002	0.002	0.000	0.000	0.000	0.000
285	A	340	GLY	0	-0.001	0.012	77.154	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	SER	0	-0.041	-0.037	75.288	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	342	ILE	0	-0.020	-0.026	73.706	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	SER	0	0.003	0.026	69.577	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	344	ILE	0	-0.013	-0.018	67.345	0.001	0.001	0.000	0.000	0.000	0.000
290	A	345	ASN	0	-0.014	-0.005	64.586	0.000	0.000	0.000	0.000	0.000	0.000
291	A	346	THR	0	0.021	0.002	62.012	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	347	THR	0	0.051	0.031	57.078	0.001	0.001	0.000	0.000	0.000	0.000
293	A	348	LYS	1	0.798	0.913	56.384	0.004	0.004	0.000	0.000	0.000	0.000
294	A	349	TYR	0	0.033	0.026	53.145	0.002	0.002	0.000	0.000	0.000	0.000
295	A	350	THR	0	-0.014	-0.015	48.392	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	351	ALA	0	-0.048	-0.033	49.272	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	352	ASP	-1	-0.821	-0.915	51.095	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	353	ASP	-1	-0.874	-0.925	51.257	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	354	GLY	0	-0.020	-0.005	49.906	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	THR	0	-0.069	-0.050	50.822	0.003	0.003	0.000	0.000	0.000	0.000
301	A	356	SER	0	0.010	0.010	52.763	0.000	0.000	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.858	0.922	54.209	0.030	0.030	0.000	0.000	0.000	0.000
303	A	358	THR	0	-0.013	-0.029	57.028	0.003	0.003	0.000	0.000	0.000	0.000
304	A	359	ALA	0	0.020	0.032	59.595	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.014	-0.012	61.973	0.002	0.002	0.000	0.000	0.000	0.000
306	A	361	ASN	0	-0.017	-0.016	61.920	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	362	LYS	1	0.843	0.905	64.417	0.013	0.013	0.000	0.000	0.000	0.000
308	A	363	LEU	0	-0.020	-0.005	65.410	0.000	0.000	0.000	0.000	0.000	0.000
309	A	364	GLY	0	0.024	-0.006	66.093	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	365	GLY	0	0.043	0.030	62.798	0.001	0.001	0.000	0.000	0.000	0.000
311	A	366	ALA	0	0.015	0.021	62.027	0.000	0.000	0.000	0.000	0.000	0.000
312	A	367	ASP	-1	-0.767	-0.859	64.028	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	368	GLY	0	0.006	0.009	66.791	0.000	0.000	0.000	0.000	0.000	0.000
314	A	369	LYS	1	0.765	0.854	66.122	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	370	THR	0	-0.036	-0.024	61.036	0.001	0.001	0.000	0.000	0.000	0.000
316	A	371	GLU	-1	-0.776	-0.843	62.124	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	372	VAL	0	-0.060	-0.027	60.747	0.000	0.000	0.000	0.000	0.000	0.000
318	A	373	VAL	0	0.017	0.004	58.295	0.001	0.001	0.000	0.000	0.000	0.000
319	A	374	SER	0	-0.093	-0.040	59.750	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	375	ILE	0	0.004	-0.007	55.248	0.001	0.001	0.000	0.000	0.000	0.000
321	A	376	GLY	0	0.068	0.043	56.884	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	377	GLY	0	-0.066	-0.025	57.730	0.001	0.001	0.000	0.000	0.000	0.000
323	A	378	LYS	1	0.852	0.923	53.964	0.031	0.031	0.000	0.000	0.000	0.000
324	A	379	THR	0	0.002	-0.009	58.808	0.002	0.002	0.000	0.000	0.000	0.000
325	A	380	TYR	0	0.076	0.041	53.092	0.001	0.001	0.000	0.000	0.000	0.000
326	A	381	ALA	0	0.031	0.010	56.324	0.001	0.001	0.000	0.000	0.000	0.000
327	A	382	ALA	0	0.036	0.003	56.476	0.000	0.000	0.000	0.000	0.000	0.000
328	A	383	SER	0	-0.026	-0.019	55.818	0.000	0.000	0.000	0.000	0.000	0.000
329	A	384	LYS	1	0.878	0.932	49.487	0.007	0.007	0.000	0.000	0.000	0.000
330	A	385	ALA	0	0.017	0.008	52.129	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	386	GLU	-1	-0.920	-0.963	54.033	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	387	GLY	0	-0.014	0.006	51.406	0.001	0.001	0.000	0.000	0.000	0.000
333	A	388	HIS	0	-0.031	-0.002	46.522	0.002	0.002	0.000	0.000	0.000	0.000
334	A	389	ASN	0	0.026	-0.009	45.735	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	390	PHE	0	0.023	0.019	46.546	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	391	LYN	0	-0.034	-0.012	44.649	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	392	ALA	0	-0.054	-0.029	42.069	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	393	GLN	0	-0.034	-0.021	42.054	0.000	0.000	0.000	0.000	0.000	0.000
339	A	394	PRO	0	0.009	0.023	43.934	0.004	0.004	0.000	0.000	0.000	0.000
340	A	395	ASP	-1	-0.942	-0.971	44.469	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	396	LEU	0	0.002	0.004	47.062	0.003	0.003	0.000	0.000	0.000	0.000
342	A	397	ALA	0	0.006	0.014	49.792	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	398	GLU	-1	-0.811	-0.906	52.690	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	399	ALA	0	-0.019	-0.015	56.105	0.002	0.002	0.000	0.000	0.000	0.000
345	A	400	ALA	0	0.010	0.009	58.006	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	401	ALA	0	0.038	0.017	59.370	0.001	0.001	0.000	0.000	0.000	0.000
347	A	402	THR	0	-0.042	-0.030	62.205	0.001	0.001	0.000	0.000	0.000	0.000
348	A	403	THR	0	-0.005	-0.015	61.883	0.000	0.000	0.000	0.000	0.000	0.000
349	A	404	THR	0	-0.015	-0.001	56.883	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.875	-0.937	60.326	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	406	ASN	0	-0.080	-0.050	58.830	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	407	PRO	0	0.056	0.036	56.777	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	408	LEU	0	0.018	-0.002	55.119	0.000	0.000	0.000	0.000	0.000	0.000
354	A	409	GLN	0	0.052	0.024	54.045	0.000	0.000	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.915	0.964	52.357	0.018	0.018	0.000	0.000	0.000	0.000
356	A	411	ILE	0	0.030	0.021	50.500	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	412	ASP	-1	-0.822	-0.904	49.324	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	413	ALA	0	-0.030	-0.014	48.537	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	414	ALA	0	0.016	0.012	46.227	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	415	LEU	0	0.006	-0.006	44.676	0.000	0.000	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.014	0.001	43.888	0.000	0.000	0.000	0.000	0.000	0.000
362	A	417	GLN	0	-0.039	-0.008	42.075	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	418	VAL	0	-0.003	0.008	40.007	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	419	ASP	-1	-0.788	-0.902	39.022	0.006	0.006	0.000	0.000	0.000	0.000
365	A	420	THR	0	-0.082	-0.040	38.904	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	421	LEU	0	0.029	0.022	33.898	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	422	ARG	1	0.759	0.831	34.558	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.043	-0.027	34.154	0.005	0.005	0.000	0.000	0.000	0.000
369	A	424	ASP	-1	-0.845	-0.924	32.401	-0.071	-0.071	0.000	0.000	0.000	0.000
370	A	425	LEU	0	-0.013	0.002	29.803	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	426	ALA	0	-0.001	0.006	29.370	0.011	0.011	0.000	0.000	0.000	0.000
372	A	427	ALA	0	-0.026	-0.016	29.336	0.004	0.004	0.000	0.000	0.000	0.000
373	A	428	VAL	0	-0.020	-0.021	25.213	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	429	GLN	0	0.033	0.018	24.812	0.016	0.016	0.000	0.000	0.000	0.000
375	A	430	ASN	0	0.020	0.011	24.193	0.022	0.022	0.000	0.000	0.000	0.000
376	A	431	ARG	1	0.860	0.941	24.198	0.085	0.085	0.000	0.000	0.000	0.000
377	A	432	PHE	0	0.075	0.028	19.636	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	433	ASN	0	0.005	-0.001	19.770	0.032	0.032	0.000	0.000	0.000	0.000
379	A	434	SER	0	-0.026	0.000	20.430	0.020	0.020	0.000	0.000	0.000	0.000
380	A	435	ALA	0	0.013	0.021	17.048	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	436	ILE	0	0.011	-0.002	15.733	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	437	THR	0	-0.032	-0.020	15.747	0.074	0.074	0.000	0.000	0.000	0.000
383	A	438	ASN	0	-0.043	-0.027	15.236	0.018	0.018	0.000	0.000	0.000	0.000
384	A	439	LEU	0	-0.002	0.018	11.189	-0.069	-0.069	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.029	0.014	11.050	0.085	0.085	0.000	0.000	0.000	0.000
386	A	441	ASN	0	-0.008	-0.010	12.195	0.145	0.145	0.000	0.000	0.000	0.000
387	A	442	THR	0	-0.031	-0.019	7.770	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	443	VAL	0	-0.002	-0.014	7.350	-0.088	-0.088	0.000	0.000	0.000	0.000
389	A	444	ASN	0	0.028	0.022	8.269	0.398	0.398	0.000	0.000	0.000	0.000
390	A	445	ASN	0	-0.011	0.008	8.974	0.174	0.174	0.000	0.000	0.000	0.000
391	A	446	LEU	0	-0.052	-0.033	3.758	-0.251	-0.059	0.001	-0.045	-0.148	0.000
392	A	447	THR	0	-0.048	-0.041	6.590	0.625	0.625	0.000	0.000	0.000	0.000
393	A	448	SER	0	-0.069	-0.024	8.328	0.087	0.087	0.000	0.000	0.000	0.000
394	A	449	ALA	0	0.031	0.024	8.303	-0.172	-0.172	0.000	0.000	0.000	0.000
395	A	450	ARG	1	0.903	0.952	7.063	-0.493	-0.493	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ASN)