FMO DATABASE

FMODB ID: LZ339

Calculation Name: 3EHK-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: D

ChEMBL ID:

UniProt ID: Q43607

Base Structure: X-ray

Registration Date: 2023-09-19

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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6386025.533315
FMO2-HF: Nuclear repulsion	6235420.080991
FMO2-HF: Total energy	-150605.452324
FMO2-MP2: Total energy	-151053.564489

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(D:10:ASN)

Summations of interaction energy for fragment #1(D:10: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.
-1.5	1.863	0.166	-1.338	-2.19	-0.002

Interaction energy analysis for fragmet #1(D:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.030

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	D	12	CYS	0	-0.026	0.021	3.538	-1.638	0.515	0.008	-0.962	-1.199	-0.004
4	D	13	GLN	0	-0.002	0.044	2.764	-0.535	0.575	0.159	-0.373	-0.896	0.002
5	D	14	LEU	0	-0.023	-0.020	4.903	-0.027	0.073	-0.001	-0.003	-0.095	0.000
6	D	15	ASN	0	0.037	0.008	7.521	0.046	0.046	0.000	0.000	0.000	0.000
7	D	16	GLN	0	-0.026	-0.020	10.226	0.079	0.079	0.000	0.000	0.000	0.000
8	D	17	LEU	0	-0.001	0.016	13.124	0.012	0.012	0.000	0.000	0.000	0.000
9	D	18	GLN	0	-0.007	-0.012	15.291	0.047	0.047	0.000	0.000	0.000	0.000
10	D	19	ALA	0	-0.043	-0.003	18.735	0.024	0.024	0.000	0.000	0.000	0.000
11	D	20	ARG	1	0.858	0.928	16.872	-0.007	-0.007	0.000	0.000	0.000	0.000
12	D	21	GLU	-1	-0.886	-0.931	23.086	0.032	0.032	0.000	0.000	0.000	0.000
13	D	22	PRO	0	-0.066	-0.038	23.899	0.005	0.005	0.000	0.000	0.000	0.000
14	D	23	ASP	-1	-0.869	-0.936	20.666	0.107	0.107	0.000	0.000	0.000	0.000
15	D	24	ASN	0	-0.079	-0.041	22.689	-0.004	-0.004	0.000	0.000	0.000	0.000
16	D	25	ARG	1	0.891	0.920	26.470	-0.108	-0.108	0.000	0.000	0.000	0.000
17	D	26	ILE	0	0.015	0.038	29.308	0.003	0.003	0.000	0.000	0.000	0.000
18	D	27	GLN	0	-0.027	-0.033	32.050	-0.004	-0.004	0.000	0.000	0.000	0.000
19	D	28	ALA	0	0.018	0.013	35.761	0.008	0.008	0.000	0.000	0.000	0.000
20	D	29	GLU	-1	-0.839	-0.932	37.725	0.091	0.091	0.000	0.000	0.000	0.000
21	D	30	ALA	0	-0.026	-0.006	40.042	-0.008	-0.008	0.000	0.000	0.000	0.000
22	D	31	GLY	0	0.018	0.006	37.654	0.000	0.000	0.000	0.000	0.000	0.000
23	D	32	GLN	0	0.002	0.006	33.041	-0.002	-0.002	0.000	0.000	0.000	0.000
24	D	33	ILE	0	-0.006	0.006	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
25	D	34	GLU	-1	-0.819	-0.888	28.236	0.101	0.101	0.000	0.000	0.000	0.000
26	D	35	THR	0	0.005	0.018	23.454	0.001	0.001	0.000	0.000	0.000	0.000
27	D	36	TRP	0	0.017	0.008	19.943	-0.008	-0.008	0.000	0.000	0.000	0.000
28	D	37	ASN	0	-0.017	-0.006	17.584	0.111	0.111	0.000	0.000	0.000	0.000
29	D	38	PHE	0	0.034	0.021	15.704	-0.057	-0.057	0.000	0.000	0.000	0.000
30	D	39	ASN	0	-0.003	-0.012	13.142	0.238	0.238	0.000	0.000	0.000	0.000
31	D	40	GLN	0	0.004	0.006	11.753	0.054	0.054	0.000	0.000	0.000	0.000
32	D	41	GLY	0	0.027	0.006	9.086	0.069	0.069	0.000	0.000	0.000	0.000
33	D	42	ASP	-1	-0.853	-0.936	9.538	-0.155	-0.155	0.000	0.000	0.000	0.000
34	D	43	PHE	0	0.014	-0.008	11.411	0.012	0.012	0.000	0.000	0.000	0.000
35	D	44	GLN	0	-0.012	-0.008	8.743	0.409	0.409	0.000	0.000	0.000	0.000
36	D	46	ALA	0	0.014	-0.007	8.098	0.045	0.045	0.000	0.000	0.000	0.000
37	D	47	GLY	0	0.006	0.010	10.730	0.026	0.026	0.000	0.000	0.000	0.000
38	D	48	VAL	0	-0.048	-0.034	11.927	-0.062	-0.062	0.000	0.000	0.000	0.000
39	D	49	ALA	0	0.025	0.003	15.301	0.029	0.029	0.000	0.000	0.000	0.000
40	D	50	ALA	0	0.015	0.022	18.063	-0.031	-0.031	0.000	0.000	0.000	0.000
41	D	51	SER	0	0.012	0.004	21.408	0.003	0.003	0.000	0.000	0.000	0.000
42	D	52	ARG	1	0.845	0.886	24.873	-0.091	-0.091	0.000	0.000	0.000	0.000
43	D	53	ILE	0	-0.015	0.009	28.232	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	54	THR	0	0.039	0.017	31.292	-0.012	-0.012	0.000	0.000	0.000	0.000
45	D	55	ILE	0	-0.047	-0.004	34.783	0.002	0.002	0.000	0.000	0.000	0.000
46	D	56	GLN	0	0.048	0.017	37.730	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	57	ARG	1	0.977	0.981	41.195	-0.052	-0.052	0.000	0.000	0.000	0.000
48	D	58	ASN	0	0.020	-0.001	44.105	0.000	0.000	0.000	0.000	0.000	0.000
49	D	59	GLY	0	0.019	0.011	40.939	0.003	0.003	0.000	0.000	0.000	0.000
50	D	60	LEU	0	-0.003	-0.010	39.267	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	61	HIS	0	-0.062	-0.012	30.909	-0.005	-0.005	0.000	0.000	0.000	0.000
52	D	62	LEU	0	0.020	-0.001	35.986	0.001	0.001	0.000	0.000	0.000	0.000
53	D	63	PRO	0	-0.005	-0.005	34.626	0.009	0.009	0.000	0.000	0.000	0.000
54	D	64	SER	0	-0.018	-0.016	30.316	0.011	0.011	0.000	0.000	0.000	0.000
55	D	65	TYR	0	0.045	0.042	27.651	-0.015	-0.015	0.000	0.000	0.000	0.000
56	D	66	SER	0	0.023	0.026	22.642	0.011	0.011	0.000	0.000	0.000	0.000
57	D	67	ASN	0	0.008	-0.008	18.927	-0.075	-0.075	0.000	0.000	0.000	0.000
58	D	68	ALA	0	0.008	0.001	19.341	0.036	0.036	0.000	0.000	0.000	0.000
59	D	69	PRO	0	-0.023	0.014	19.820	-0.043	-0.043	0.000	0.000	0.000	0.000
60	D	70	GLN	0	0.031	-0.008	21.529	0.014	0.014	0.000	0.000	0.000	0.000
61	D	71	LEU	0	-0.038	-0.011	23.291	-0.023	-0.023	0.000	0.000	0.000	0.000
62	D	72	ILE	0	-0.019	-0.013	25.330	0.001	0.001	0.000	0.000	0.000	0.000
63	D	73	TYR	0	0.012	0.028	27.960	-0.015	-0.015	0.000	0.000	0.000	0.000
64	D	74	ILE	0	-0.006	-0.013	29.496	0.001	0.001	0.000	0.000	0.000	0.000
65	D	75	VAL	0	0.000	-0.006	30.912	-0.008	-0.008	0.000	0.000	0.000	0.000
66	D	76	GLN	0	0.035	0.013	33.414	-0.012	-0.012	0.000	0.000	0.000	0.000
67	D	77	GLY	0	0.056	0.053	37.114	0.007	0.007	0.000	0.000	0.000	0.000
68	D	78	ARG	1	0.869	0.911	39.619	-0.053	-0.053	0.000	0.000	0.000	0.000
69	D	79	GLY	0	0.089	0.047	40.255	0.001	0.001	0.000	0.000	0.000	0.000
70	D	80	VAL	0	-0.014	0.006	40.481	-0.001	-0.001	0.000	0.000	0.000	0.000
71	D	81	LEU	0	-0.003	-0.007	33.208	0.004	0.004	0.000	0.000	0.000	0.000
72	D	82	GLY	0	0.028	0.010	37.789	-0.005	-0.005	0.000	0.000	0.000	0.000
73	D	83	ALA	0	-0.040	-0.022	34.554	0.009	0.009	0.000	0.000	0.000	0.000
74	D	84	VAL	0	-0.002	0.006	35.231	-0.009	-0.009	0.000	0.000	0.000	0.000
75	D	85	PHE	0	-0.012	-0.017	32.946	0.012	0.012	0.000	0.000	0.000	0.000
76	D	86	SER	0	0.010	-0.018	35.313	-0.009	-0.009	0.000	0.000	0.000	0.000
77	D	87	GLY	0	0.023	0.010	37.518	0.001	0.001	0.000	0.000	0.000	0.000
78	D	88	CYS	0	-0.036	-0.002	37.529	0.000	0.000	0.000	0.000	0.000	0.000
79	D	89	PRO	0	0.040	0.015	41.620	0.001	0.001	0.000	0.000	0.000	0.000
80	D	90	GLU	-1	-0.953	-0.981	43.935	0.111	0.111	0.000	0.000	0.000	0.000
81	D	91	THR	0	-0.025	-0.017	44.583	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	92	PHE	0	-0.020	-0.003	45.401	-0.004	-0.004	0.000	0.000	0.000	0.000
83	D	93	GLU	-1	-0.912	-0.969	48.379	0.078	0.078	0.000	0.000	0.000	0.000
84	D	94	GLU	-1	-0.871	-0.934	51.536	0.062	0.062	0.000	0.000	0.000	0.000
85	D	95	SER	0	-0.048	-0.027	54.818	0.000	0.000	0.000	0.000	0.000	0.000
86	D	96	GLN	0	-0.033	-0.012	57.899	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	167	LEU	0	-0.031	-0.020	55.260	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	168	ASP	-1	-0.909	-0.954	49.665	0.088	0.088	0.000	0.000	0.000	0.000
89	D	169	ARG	1	0.966	0.978	48.999	-0.083	-0.083	0.000	0.000	0.000	0.000
90	D	170	HIS	0	0.019	0.012	44.405	0.002	0.002	0.000	0.000	0.000	0.000
91	D	171	GLN	0	0.064	0.023	39.492	0.003	0.003	0.000	0.000	0.000	0.000
92	D	172	LYS	1	0.921	0.984	40.651	-0.089	-0.089	0.000	0.000	0.000	0.000
93	D	173	THR	0	0.034	0.036	40.735	0.009	0.009	0.000	0.000	0.000	0.000
94	D	174	ARG	1	0.869	0.935	36.628	-0.123	-0.123	0.000	0.000	0.000	0.000
95	D	175	ARG	1	0.979	1.013	39.820	-0.058	-0.058	0.000	0.000	0.000	0.000
96	D	176	ILE	0	-0.023	-0.003	35.659	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	177	ARG	1	0.929	0.920	37.519	-0.061	-0.061	0.000	0.000	0.000	0.000
98	D	178	GLU	-1	-0.891	-0.919	36.216	0.046	0.046	0.000	0.000	0.000	0.000
99	D	179	GLY	0	-0.017	-0.012	34.145	-0.006	-0.006	0.000	0.000	0.000	0.000
100	D	180	ASP	-1	-0.885	-0.952	33.848	0.073	0.073	0.000	0.000	0.000	0.000
101	D	181	VAL	0	0.028	0.027	28.154	0.004	0.004	0.000	0.000	0.000	0.000
102	D	182	VAL	0	-0.038	-0.042	30.138	-0.005	-0.005	0.000	0.000	0.000	0.000
103	D	183	ALA	0	0.029	0.010	27.795	0.011	0.011	0.000	0.000	0.000	0.000
104	D	184	ILE	0	-0.045	-0.020	27.320	-0.011	-0.011	0.000	0.000	0.000	0.000
105	D	185	PRO	0	0.007	0.000	26.051	0.022	0.022	0.000	0.000	0.000	0.000
106	D	186	ALA	0	0.064	0.037	23.025	-0.005	-0.005	0.000	0.000	0.000	0.000
107	D	187	GLY	0	-0.039	-0.019	25.194	-0.012	-0.012	0.000	0.000	0.000	0.000
108	D	188	VAL	0	-0.037	-0.009	27.866	-0.020	-0.020	0.000	0.000	0.000	0.000
109	D	189	ALA	0	0.007	-0.020	30.114	0.007	0.007	0.000	0.000	0.000	0.000
110	D	190	TYR	0	-0.020	-0.030	29.425	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	191	TRP	0	0.070	0.049	34.027	0.007	0.007	0.000	0.000	0.000	0.000
112	D	192	SER	0	-0.019	-0.005	34.751	-0.007	-0.007	0.000	0.000	0.000	0.000
113	D	193	TYR	0	0.078	0.015	37.208	0.002	0.002	0.000	0.000	0.000	0.000
114	D	194	ASN	0	-0.124	-0.061	40.138	-0.006	-0.006	0.000	0.000	0.000	0.000
115	D	195	ASP	-1	-0.902	-0.978	41.541	0.067	0.067	0.000	0.000	0.000	0.000
116	D	196	GLY	0	-0.063	-0.006	43.582	-0.004	-0.004	0.000	0.000	0.000	0.000
117	D	197	ASP	-1	-0.897	-0.949	45.076	0.049	0.049	0.000	0.000	0.000	0.000
118	D	198	GLN	0	-0.039	-0.019	42.314	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	199	GLU	-1	-0.951	-0.969	38.874	0.071	0.071	0.000	0.000	0.000	0.000
120	D	200	LEU	0	-0.063	-0.014	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
121	D	201	VAL	0	0.045	0.016	32.590	0.007	0.007	0.000	0.000	0.000	0.000
122	D	202	ALA	0	-0.011	-0.023	30.896	-0.006	-0.006	0.000	0.000	0.000	0.000
123	D	203	VAL	0	0.005	0.027	25.711	0.008	0.008	0.000	0.000	0.000	0.000
124	D	204	ASN	0	-0.072	-0.045	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
125	D	205	LEU	0	0.018	0.006	20.045	0.009	0.009	0.000	0.000	0.000	0.000
126	D	206	PHE	0	-0.003	-0.011	19.509	-0.005	-0.005	0.000	0.000	0.000	0.000
127	D	207	HIS	0	0.028	0.020	15.022	0.053	0.053	0.000	0.000	0.000	0.000
128	D	208	VAL	0	0.018	-0.005	13.568	-0.011	-0.011	0.000	0.000	0.000	0.000
129	D	209	SER	0	0.040	0.043	11.638	0.091	0.091	0.000	0.000	0.000	0.000
130	D	210	SER	0	-0.040	-0.005	13.545	-0.040	-0.040	0.000	0.000	0.000	0.000
131	D	211	ASP	-1	-0.870	-0.944	16.116	0.603	0.603	0.000	0.000	0.000	0.000
132	D	212	HIS	0	-0.094	-0.052	17.611	-0.004	-0.004	0.000	0.000	0.000	0.000
133	D	213	ASN	0	-0.057	-0.035	16.189	-0.087	-0.087	0.000	0.000	0.000	0.000
134	D	214	GLN	0	-0.008	-0.011	17.172	0.084	0.084	0.000	0.000	0.000	0.000
135	D	215	LEU	0	-0.085	-0.027	18.122	0.005	0.005	0.000	0.000	0.000	0.000
136	D	216	ASP	-1	-0.765	-0.896	14.202	0.996	0.996	0.000	0.000	0.000	0.000
137	D	217	GLN	0	0.030	0.021	9.899	-0.165	-0.165	0.000	0.000	0.000	0.000
138	D	218	ASN	0	-0.039	-0.008	13.096	-0.017	-0.017	0.000	0.000	0.000	0.000
139	D	219	PRO	0	-0.017	0.003	16.363	-0.047	-0.047	0.000	0.000	0.000	0.000
140	D	220	ARG	1	0.862	0.914	18.332	-0.692	-0.692	0.000	0.000	0.000	0.000
141	D	221	LYS	1	0.892	0.950	22.721	-0.263	-0.263	0.000	0.000	0.000	0.000
142	D	222	PHE	0	-0.037	-0.002	24.285	-0.005	-0.005	0.000	0.000	0.000	0.000
143	D	223	TYR	0	-0.024	-0.056	28.850	-0.018	-0.018	0.000	0.000	0.000	0.000
144	D	224	LEU	0	-0.003	-0.014	32.244	0.003	0.003	0.000	0.000	0.000	0.000
145	D	225	ALA	0	-0.012	-0.015	35.400	-0.011	-0.011	0.000	0.000	0.000	0.000
146	D	226	GLY	0	0.046	0.025	36.633	0.005	0.005	0.000	0.000	0.000	0.000
147	D	227	ASN	0	-0.016	0.007	35.780	0.022	0.022	0.000	0.000	0.000	0.000
148	D	228	PRO	0	-0.065	-0.033	32.256	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	229	GLU	-1	-0.882	-0.938	31.119	0.186	0.186	0.000	0.000	0.000	0.000
150	D	230	ASN	0	-0.067	-0.052	26.412	-0.010	-0.010	0.000	0.000	0.000	0.000
151	D	231	GLU	-1	-0.777	-0.855	26.100	0.229	0.229	0.000	0.000	0.000	0.000
152	D	232	PHE	0	-0.003	-0.004	20.833	-0.002	-0.002	0.000	0.000	0.000	0.000
153	D	233	ASN	0	0.003	-0.027	21.790	0.012	0.012	0.000	0.000	0.000	0.000
154	D	234	GLN	0	0.028	0.002	22.476	-0.030	-0.030	0.000	0.000	0.000	0.000
155	D	235	GLN	0	-0.001	0.006	24.119	0.012	0.012	0.000	0.000	0.000	0.000
156	D	236	GLY	0	0.038	0.036	24.548	-0.015	-0.015	0.000	0.000	0.000	0.000
157	D	237	GLN	0	-0.055	-0.018	18.973	0.050	0.050	0.000	0.000	0.000	0.000
158	D	268	GLY	0	0.023	0.014	31.186	0.007	0.007	0.000	0.000	0.000	0.000
159	D	269	ASN	0	0.038	-0.005	32.154	-0.018	-0.018	0.000	0.000	0.000	0.000
160	D	270	ASN	0	-0.074	0.003	32.459	0.020	0.020	0.000	0.000	0.000	0.000
161	D	271	VAL	0	0.066	0.023	31.407	0.001	0.001	0.000	0.000	0.000	0.000
162	D	272	PHE	0	0.010	0.010	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	273	SER	0	-0.088	-0.085	35.340	-0.003	-0.003	0.000	0.000	0.000	0.000
164	D	274	GLY	0	0.007	0.018	34.711	0.001	0.001	0.000	0.000	0.000	0.000
165	D	275	PHE	0	-0.057	-0.032	35.367	0.001	0.001	0.000	0.000	0.000	0.000
166	D	276	ASN	0	0.024	0.004	38.468	-0.011	-0.011	0.000	0.000	0.000	0.000
167	D	277	THR	0	0.009	-0.016	41.724	-0.006	-0.006	0.000	0.000	0.000	0.000
168	D	278	GLN	0	0.017	0.025	43.990	-0.007	-0.007	0.000	0.000	0.000	0.000
169	D	279	LEU	0	0.025	0.016	41.540	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	280	LEU	0	-0.015	0.005	40.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	281	ALA	0	0.067	0.030	43.540	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	282	GLN	0	-0.026	-0.002	47.023	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	283	ALA	0	-0.061	-0.035	43.683	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	284	LEU	0	-0.032	-0.030	43.440	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	285	ASN	0	-0.080	-0.019	46.442	-0.007	-0.007	0.000	0.000	0.000	0.000
176	D	286	VAL	0	0.005	-0.010	48.244	-0.005	-0.005	0.000	0.000	0.000	0.000
177	D	287	ASN	0	0.001	-0.005	49.828	0.005	0.005	0.000	0.000	0.000	0.000
178	D	288	GLU	-1	-0.811	-0.925	48.878	0.108	0.108	0.000	0.000	0.000	0.000
179	D	289	GLU	-1	-0.881	-0.921	48.482	0.101	0.101	0.000	0.000	0.000	0.000
180	D	290	THR	0	-0.056	-0.051	48.404	0.004	0.004	0.000	0.000	0.000	0.000
181	D	291	ALA	0	0.096	0.072	44.470	0.004	0.004	0.000	0.000	0.000	0.000
182	D	292	ARG	1	0.825	0.892	44.006	-0.107	-0.107	0.000	0.000	0.000	0.000
183	D	293	ASN	0	-0.051	-0.051	44.297	0.009	0.009	0.000	0.000	0.000	0.000
184	D	294	LEU	0	0.101	0.103	41.130	0.004	0.004	0.000	0.000	0.000	0.000
185	D	295	GLN	0	-0.145	-0.090	39.480	0.010	0.010	0.000	0.000	0.000	0.000
186	D	296	GLY	0	0.018	0.040	39.349	0.006	0.006	0.000	0.000	0.000	0.000
187	D	297	GLN	0	0.006	-0.002	39.644	0.006	0.006	0.000	0.000	0.000	0.000
188	D	298	ASN	0	-0.073	-0.039	41.050	0.002	0.002	0.000	0.000	0.000	0.000
189	D	299	ASP	-1	-0.857	-0.917	40.585	0.124	0.124	0.000	0.000	0.000	0.000
190	D	300	ASN	0	-0.002	-0.009	40.416	0.013	0.013	0.000	0.000	0.000	0.000
191	D	301	ARG	1	0.843	0.929	40.156	-0.120	-0.120	0.000	0.000	0.000	0.000
192	D	302	ASN	0	0.071	0.033	34.701	-0.003	-0.003	0.000	0.000	0.000	0.000
193	D	303	GLN	0	0.004	-0.012	31.164	-0.020	-0.020	0.000	0.000	0.000	0.000
194	D	304	ILE	0	-0.033	-0.007	34.142	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	305	ILE	0	-0.010	0.000	37.443	-0.004	-0.004	0.000	0.000	0.000	0.000
196	D	306	GLN	0	0.006	0.012	41.210	-0.006	-0.006	0.000	0.000	0.000	0.000
197	D	307	VAL	0	-0.005	0.001	44.500	0.002	0.002	0.000	0.000	0.000	0.000
198	D	308	ARG	1	0.930	0.960	46.843	-0.071	-0.071	0.000	0.000	0.000	0.000
199	D	309	GLY	0	-0.017	-0.005	50.586	-0.001	-0.001	0.000	0.000	0.000	0.000
200	D	310	ASN	0	0.037	0.009	49.946	0.002	0.002	0.000	0.000	0.000	0.000
201	D	311	LEU	0	-0.051	-0.016	44.513	0.001	0.001	0.000	0.000	0.000	0.000
202	D	312	ASP	-1	-0.976	-0.977	48.513	0.065	0.065	0.000	0.000	0.000	0.000
203	D	313	PHE	0	0.056	0.014	45.445	0.004	0.004	0.000	0.000	0.000	0.000
204	D	314	VAL	0	0.028	0.040	48.861	-0.004	-0.004	0.000	0.000	0.000	0.000
205	D	315	GLN	0	-0.066	-0.034	46.193	0.001	0.001	0.000	0.000	0.000	0.000
206	D	316	PRO	0	0.024	-0.002	47.531	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	317	PRO	0	-0.095	-0.040	49.494	-0.003	-0.003	0.000	0.000	0.000	0.000
208	D	318	ARG	1	0.999	1.006	51.820	-0.042	-0.042	0.000	0.000	0.000	0.000
209	D	349	LEU	0	0.038	0.034	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	350	GLU	-1	-0.900	-0.993	41.614	0.098	0.098	0.000	0.000	0.000	0.000
211	D	351	GLU	-1	-0.976	-0.966	43.395	0.071	0.071	0.000	0.000	0.000	0.000
212	D	352	THR	0	-0.032	-0.028	40.569	0.001	0.001	0.000	0.000	0.000	0.000
213	D	353	PHE	0	0.014	-0.003	37.115	0.002	0.002	0.000	0.000	0.000	0.000
214	D	355	SER	0	-0.049	-0.013	39.422	0.001	0.001	0.000	0.000	0.000	0.000
215	D	356	LEU	0	-0.031	0.011	32.682	-0.007	-0.007	0.000	0.000	0.000	0.000
216	D	357	ARG	1	0.858	0.929	35.155	-0.078	-0.078	0.000	0.000	0.000	0.000
217	D	358	LEU	0	0.049	0.016	32.233	0.004	0.004	0.000	0.000	0.000	0.000
218	D	359	LYS	1	0.852	0.932	32.092	-0.075	-0.075	0.000	0.000	0.000	0.000
219	D	360	GLU	-1	-0.884	-0.968	32.875	0.057	0.057	0.000	0.000	0.000	0.000
220	D	361	ASN	0	-0.147	-0.078	33.541	-0.004	-0.004	0.000	0.000	0.000	0.000
221	D	362	ILE	0	0.062	0.032	29.348	-0.004	-0.004	0.000	0.000	0.000	0.000
222	D	363	GLY	0	0.010	0.007	33.601	-0.005	-0.005	0.000	0.000	0.000	0.000
223	D	364	ASN	0	-0.108	-0.072	35.313	-0.004	-0.004	0.000	0.000	0.000	0.000
224	D	365	PRO	0	-0.012	-0.029	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
225	D	366	GLU	-1	-0.842	-0.918	39.519	0.019	0.019	0.000	0.000	0.000	0.000
226	D	367	ARG	1	0.892	0.948	37.152	-0.045	-0.045	0.000	0.000	0.000	0.000
227	D	368	ALA	0	-0.038	0.010	35.616	0.002	0.002	0.000	0.000	0.000	0.000
228	D	369	ASP	-1	-0.826	-0.921	33.152	0.020	0.020	0.000	0.000	0.000	0.000
229	D	370	ILE	0	-0.017	-0.008	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
230	D	371	PHE	0	-0.005	-0.031	35.189	0.002	0.002	0.000	0.000	0.000	0.000
231	D	372	SER	0	0.001	0.012	37.780	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	373	PRO	0	0.039	0.008	39.541	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	374	ARG	1	0.914	0.954	41.582	0.027	0.027	0.000	0.000	0.000	0.000
234	D	375	ALA	0	-0.006	0.010	36.328	-0.004	-0.004	0.000	0.000	0.000	0.000
235	D	376	GLY	0	0.062	0.028	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
236	D	377	ARG	1	0.868	0.957	35.113	-0.010	-0.010	0.000	0.000	0.000	0.000
237	D	378	ILE	0	0.036	0.008	28.918	0.001	0.001	0.000	0.000	0.000	0.000
238	D	379	SER	0	0.041	0.050	31.547	-0.002	-0.002	0.000	0.000	0.000	0.000
239	D	380	THR	0	-0.027	-0.018	27.738	0.000	0.000	0.000	0.000	0.000	0.000
240	D	381	LEU	0	-0.030	0.005	27.877	0.003	0.003	0.000	0.000	0.000	0.000
241	D	382	ASN	0	0.042	-0.014	26.323	0.009	0.009	0.000	0.000	0.000	0.000
242	D	383	SER	0	0.005	-0.016	26.861	0.004	0.004	0.000	0.000	0.000	0.000
243	D	384	HIS	0	-0.078	-0.018	29.030	0.000	0.000	0.000	0.000	0.000	0.000
244	D	385	ASN	0	-0.025	0.002	31.042	-0.004	-0.004	0.000	0.000	0.000	0.000
245	D	386	LEU	0	0.010	-0.011	29.626	0.000	0.000	0.000	0.000	0.000	0.000
246	D	387	PRO	0	0.003	-0.016	30.172	0.008	0.008	0.000	0.000	0.000	0.000
247	D	388	ILE	0	0.010	-0.006	28.776	0.004	0.004	0.000	0.000	0.000	0.000
248	D	389	LEU	0	-0.008	0.026	25.369	0.015	0.015	0.000	0.000	0.000	0.000
249	D	390	ARG	1	0.997	1.005	24.925	-0.098	-0.098	0.000	0.000	0.000	0.000
250	D	391	PHE	0	-0.090	-0.032	25.039	0.011	0.011	0.000	0.000	0.000	0.000
251	D	392	LEU	0	0.021	-0.027	22.803	0.008	0.008	0.000	0.000	0.000	0.000
252	D	393	ARG	1	0.867	0.964	19.578	-0.176	-0.176	0.000	0.000	0.000	0.000
253	D	394	LEU	0	0.035	0.020	19.133	0.022	0.022	0.000	0.000	0.000	0.000
254	D	395	SER	0	-0.059	-0.024	21.862	-0.023	-0.023	0.000	0.000	0.000	0.000
255	D	396	ALA	0	-0.028	-0.017	22.825	0.011	0.011	0.000	0.000	0.000	0.000
256	D	397	GLU	-1	-0.790	-0.821	25.025	-0.028	-0.028	0.000	0.000	0.000	0.000
257	D	398	ARG	1	0.865	0.942	26.993	-0.019	-0.019	0.000	0.000	0.000	0.000
258	D	399	GLY	0	0.020	0.024	29.588	-0.004	-0.004	0.000	0.000	0.000	0.000
259	D	400	PHE	0	-0.040	-0.043	31.080	0.004	0.004	0.000	0.000	0.000	0.000
260	D	401	PHE	0	-0.060	-0.004	30.101	-0.004	-0.004	0.000	0.000	0.000	0.000
261	D	402	TYR	0	-0.063	-0.031	34.289	0.002	0.002	0.000	0.000	0.000	0.000
262	D	403	ARG	1	0.928	0.941	36.883	0.017	0.017	0.000	0.000	0.000	0.000
263	D	404	ASN	0	-0.015	0.007	35.177	0.001	0.001	0.000	0.000	0.000	0.000
264	D	405	GLY	0	0.064	0.051	35.079	-0.001	-0.001	0.000	0.000	0.000	0.000
265	D	406	ILE	0	0.003	-0.031	30.188	-0.005	-0.005	0.000	0.000	0.000	0.000
266	D	407	TYR	0	-0.009	-0.048	26.098	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	408	SER	0	-0.088	-0.072	27.843	-0.013	-0.013	0.000	0.000	0.000	0.000
268	D	409	PRO	0	0.041	0.042	25.572	0.001	0.001	0.000	0.000	0.000	0.000
269	D	410	HIS	0	-0.032	-0.028	22.684	0.012	0.012	0.000	0.000	0.000	0.000
270	D	411	TRP	0	0.044	0.038	18.259	-0.013	-0.013	0.000	0.000	0.000	0.000
271	D	412	ASN	0	-0.001	-0.002	17.291	0.044	0.044	0.000	0.000	0.000	0.000
272	D	413	VAL	0	-0.042	-0.021	17.500	-0.032	-0.032	0.000	0.000	0.000	0.000
273	D	414	ASN	0	0.084	0.043	16.567	-0.037	-0.037	0.000	0.000	0.000	0.000
274	D	415	ALA	0	0.005	0.000	15.302	0.047	0.047	0.000	0.000	0.000	0.000
275	D	416	HIS	0	0.073	0.064	9.616	-0.154	-0.154	0.000	0.000	0.000	0.000
276	D	417	SER	0	0.001	-0.012	14.923	0.040	0.040	0.000	0.000	0.000	0.000
277	D	418	VAL	0	0.006	0.023	16.292	-0.035	-0.035	0.000	0.000	0.000	0.000
278	D	419	VAL	0	-0.032	-0.020	18.706	0.015	0.015	0.000	0.000	0.000	0.000
279	D	420	TYR	0	0.050	0.019	22.157	0.003	0.003	0.000	0.000	0.000	0.000
280	D	421	VAL	0	-0.002	0.013	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
281	D	422	ILE	0	-0.004	-0.001	27.879	0.006	0.006	0.000	0.000	0.000	0.000
282	D	423	ARG	1	0.889	0.929	30.952	-0.002	-0.002	0.000	0.000	0.000	0.000
283	D	424	GLY	0	-0.044	-0.011	32.923	-0.004	-0.004	0.000	0.000	0.000	0.000
284	D	425	ASN	0	0.029	0.004	31.078	0.002	0.002	0.000	0.000	0.000	0.000
285	D	426	ALA	0	0.053	0.001	28.272	0.004	0.004	0.000	0.000	0.000	0.000
286	D	427	ARG	1	0.903	0.986	26.337	0.150	0.150	0.000	0.000	0.000	0.000
287	D	428	VAL	0	-0.023	-0.028	21.704	0.005	0.005	0.000	0.000	0.000	0.000
288	D	429	GLN	0	-0.022	-0.010	21.449	0.009	0.009	0.000	0.000	0.000	0.000
289	D	430	VAL	0	-0.019	-0.014	15.890	0.020	0.020	0.000	0.000	0.000	0.000
290	D	431	VAL	0	-0.008	-0.010	16.558	-0.029	-0.029	0.000	0.000	0.000	0.000
291	D	432	ASN	0	0.064	0.026	11.466	0.078	0.078	0.000	0.000	0.000	0.000
292	D	433	GLU	-1	-0.942	-0.985	9.246	-0.960	-0.960	0.000	0.000	0.000	0.000
293	D	434	ASN	0	-0.036	-0.017	11.270	0.085	0.085	0.000	0.000	0.000	0.000
294	D	435	GLY	0	-0.031	0.000	14.915	0.028	0.028	0.000	0.000	0.000	0.000
295	D	436	ASP	-1	-0.897	-0.946	14.612	-0.525	-0.525	0.000	0.000	0.000	0.000
296	D	437	ALA	0	-0.031	-0.039	15.850	-0.018	-0.018	0.000	0.000	0.000	0.000
297	D	438	ILE	0	-0.030	-0.002	11.125	0.032	0.032	0.000	0.000	0.000	0.000
298	D	439	LEU	0	0.008	-0.003	14.904	0.016	0.016	0.000	0.000	0.000	0.000
299	D	440	ASP	-1	-0.873	-0.938	17.979	-0.189	-0.189	0.000	0.000	0.000	0.000
300	D	441	GLN	0	0.045	0.031	21.625	-0.008	-0.008	0.000	0.000	0.000	0.000
301	D	442	GLU	-1	-0.986	-1.003	23.963	-0.069	-0.069	0.000	0.000	0.000	0.000
302	D	443	VAL	0	-0.058	-0.003	23.444	0.007	0.007	0.000	0.000	0.000	0.000
303	D	444	GLN	0	0.030	-0.013	26.189	0.007	0.007	0.000	0.000	0.000	0.000
304	D	445	GLN	0	-0.042	-0.046	28.322	0.010	0.010	0.000	0.000	0.000	0.000
305	D	446	GLY	0	-0.020	0.007	29.197	0.000	0.000	0.000	0.000	0.000	0.000
306	D	447	GLN	0	0.064	0.035	24.540	0.003	0.003	0.000	0.000	0.000	0.000
307	D	448	LEU	0	-0.028	-0.008	19.108	0.003	0.003	0.000	0.000	0.000	0.000
308	D	449	PHE	0	-0.018	-0.036	19.381	-0.014	-0.014	0.000	0.000	0.000	0.000
309	D	450	ILE	0	0.019	0.007	13.746	0.036	0.036	0.000	0.000	0.000	0.000
310	D	451	VAL	0	-0.012	0.007	16.249	-0.060	-0.060	0.000	0.000	0.000	0.000
311	D	452	PRO	0	0.027	0.009	11.117	0.064	0.064	0.000	0.000	0.000	0.000
312	D	453	GLN	0	0.051	0.009	11.398	0.005	0.005	0.000	0.000	0.000	0.000
313	D	454	ASN	0	-0.058	-0.030	12.927	-0.036	-0.036	0.000	0.000	0.000	0.000
314	D	455	HIS	0	-0.043	0.000	10.733	-0.094	-0.094	0.000	0.000	0.000	0.000
315	D	456	GLY	0	-0.039	-0.011	15.946	0.058	0.058	0.000	0.000	0.000	0.000
316	D	457	VAL	0	0.008	-0.005	19.157	-0.017	-0.017	0.000	0.000	0.000	0.000
317	D	458	ILE	0	-0.025	-0.002	21.482	0.024	0.024	0.000	0.000	0.000	0.000
318	D	459	GLN	0	0.050	-0.004	24.511	0.007	0.007	0.000	0.000	0.000	0.000
319	D	460	GLN	0	-0.015	0.000	27.107	0.013	0.013	0.000	0.000	0.000	0.000
320	D	461	ALA	0	-0.029	0.011	30.625	0.000	0.000	0.000	0.000	0.000	0.000
321	D	462	GLY	0	0.064	0.039	32.741	-0.004	-0.004	0.000	0.000	0.000	0.000
322	D	463	ASN	0	-0.015	-0.020	34.629	-0.001	-0.001	0.000	0.000	0.000	0.000
323	D	464	GLN	0	0.007	-0.014	37.012	0.002	0.002	0.000	0.000	0.000	0.000
324	D	465	GLY	0	-0.032	-0.006	36.059	0.006	0.006	0.000	0.000	0.000	0.000
325	D	466	PHE	0	0.003	-0.013	26.586	-0.001	-0.001	0.000	0.000	0.000	0.000
326	D	467	GLU	-1	-0.827	-0.875	32.161	0.014	0.014	0.000	0.000	0.000	0.000
327	D	468	TYR	0	-0.072	-0.071	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
328	D	469	PHE	0	0.050	0.009	24.363	0.000	0.000	0.000	0.000	0.000	0.000
329	D	470	ALA	0	0.016	-0.002	22.566	-0.004	-0.004	0.000	0.000	0.000	0.000
330	D	471	PHE	0	0.009	0.008	18.111	0.003	0.003	0.000	0.000	0.000	0.000
331	D	472	LYS	1	0.921	0.950	18.854	-0.001	-0.001	0.000	0.000	0.000	0.000
332	D	473	THR	0	0.013	0.004	14.439	-0.011	-0.011	0.000	0.000	0.000	0.000
333	D	474	GLU	-1	-0.802	-0.914	16.239	0.200	0.200	0.000	0.000	0.000	0.000
334	D	475	GLU	-1	-0.831	-0.901	18.768	0.107	0.107	0.000	0.000	0.000	0.000
335	D	476	ASN	0	0.005	0.012	22.304	-0.009	-0.009	0.000	0.000	0.000	0.000
336	D	477	ALA	0	-0.025	0.003	20.668	-0.015	-0.015	0.000	0.000	0.000	0.000
337	D	478	PHE	0	-0.043	-0.026	21.564	-0.008	-0.008	0.000	0.000	0.000	0.000
338	D	479	ILE	0	-0.014	-0.005	21.488	-0.011	-0.011	0.000	0.000	0.000	0.000
339	D	480	ASN	0	0.001	0.011	22.709	0.015	0.015	0.000	0.000	0.000	0.000
340	D	481	THR	0	0.016	0.012	23.868	-0.014	-0.014	0.000	0.000	0.000	0.000
341	D	482	LEU	0	0.049	0.007	23.352	0.002	0.002	0.000	0.000	0.000	0.000
342	D	483	ALA	0	0.008	-0.010	27.507	-0.005	-0.005	0.000	0.000	0.000	0.000
343	D	484	GLY	0	0.027	0.028	30.793	0.007	0.007	0.000	0.000	0.000	0.000
344	D	485	ARG	1	0.901	0.967	33.521	0.044	0.044	0.000	0.000	0.000	0.000
345	D	486	THR	0	0.019	-0.010	31.281	0.004	0.004	0.000	0.000	0.000	0.000
346	D	487	SER	0	-0.082	-0.003	29.670	-0.006	-0.006	0.000	0.000	0.000	0.000
347	D	488	PHE	0	0.139	0.028	26.430	0.004	0.004	0.000	0.000	0.000	0.000
348	D	489	LEU	0	0.027	0.023	28.565	0.003	0.003	0.000	0.000	0.000	0.000
349	D	490	ARG	1	0.879	0.948	30.932	0.072	0.072	0.000	0.000	0.000	0.000
350	D	491	ALA	0	-0.017	-0.011	30.477	0.007	0.007	0.000	0.000	0.000	0.000
351	D	492	LEU	0	-0.032	0.006	28.544	0.000	0.000	0.000	0.000	0.000	0.000
352	D	493	PRO	0	0.025	-0.002	32.558	0.006	0.006	0.000	0.000	0.000	0.000
353	D	494	ASP	-1	-0.814	-0.921	35.365	-0.094	-0.094	0.000	0.000	0.000	0.000
354	D	495	GLU	-1	-0.895	-0.962	36.662	-0.105	-0.105	0.000	0.000	0.000	0.000
355	D	496	VAL	0	0.032	0.024	31.389	-0.005	-0.005	0.000	0.000	0.000	0.000
356	D	497	LEU	0	0.002	0.003	31.741	-0.010	-0.010	0.000	0.000	0.000	0.000
357	D	498	ALA	0	-0.014	-0.012	33.369	-0.006	-0.006	0.000	0.000	0.000	0.000
358	D	499	ASN	0	-0.044	-0.044	34.373	0.000	0.000	0.000	0.000	0.000	0.000
359	D	500	ALA	0	-0.001	0.023	29.490	-0.007	-0.007	0.000	0.000	0.000	0.000
360	D	501	TYR	0	-0.014	-0.010	27.709	-0.014	-0.014	0.000	0.000	0.000	0.000
361	D	502	GLN	0	-0.071	-0.017	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
362	D	503	ILE	0	0.006	0.021	34.588	0.004	0.004	0.000	0.000	0.000	0.000
363	D	504	SER	0	-0.050	-0.031	37.361	0.004	0.004	0.000	0.000	0.000	0.000
364	D	505	ARG	1	0.916	0.957	39.086	0.102	0.102	0.000	0.000	0.000	0.000
365	D	506	GLU	-1	-0.954	-0.987	41.390	-0.076	-0.076	0.000	0.000	0.000	0.000
366	D	507	GLN	0	0.122	0.044	37.957	0.000	0.000	0.000	0.000	0.000	0.000
367	D	508	ALA	0	0.050	0.038	36.598	-0.002	-0.002	0.000	0.000	0.000	0.000
368	D	509	ARG	1	0.991	0.998	37.347	0.074	0.074	0.000	0.000	0.000	0.000
369	D	510	GLN	0	-0.009	-0.001	39.045	0.004	0.004	0.000	0.000	0.000	0.000
370	D	511	LEU	0	-0.018	-0.014	32.712	0.002	0.002	0.000	0.000	0.000	0.000
371	D	512	LYS	1	0.791	0.909	35.110	0.095	0.095	0.000	0.000	0.000	0.000
372	D	513	TYR	0	-0.084	-0.055	36.497	0.002	0.002	0.000	0.000	0.000	0.000
373	D	514	ASN	0	0.026	0.034	38.404	0.008	0.008	0.000	0.000	0.000	0.000
374	D	515	ARG	1	0.867	0.927	35.361	0.071	0.071	0.000	0.000	0.000	0.000
375	D	516	GLN	0	0.014	0.025	37.633	0.001	0.001	0.000	0.000	0.000	0.000
376	D	517	GLU	-1	-0.810	-0.954	34.300	-0.053	-0.053	0.000	0.000	0.000	0.000
377	D	518	THR	0	-0.067	0.004	30.591	-0.006	-0.006	0.000	0.000	0.000	0.000
378	D	519	ILE	0	0.018	0.018	28.937	0.004	0.004	0.000	0.000	0.000	0.000
379	D	520	ALA	0	0.009	0.007	31.238	0.005	0.005	0.000	0.000	0.000	0.000
380	D	521	LEU	0	-0.057	-0.035	31.826	0.002	0.002	0.000	0.000	0.000	0.000
381	D	522	SER	0	-0.069	-0.047	35.210	0.001	0.001	0.000	0.000	0.000	0.000
382	D	523	SER	0	0.046	0.029	37.404	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:10:ASN)