FMO DATABASE

FMODB ID: RY8Y8

Calculation Name: 1WU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WU2

Chain ID: A

ChEMBL ID:

UniProt ID: O59354

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	383
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5491178.006346
FMO2-HF: Nuclear repulsion	5343730.167856
FMO2-HF: Total energy	-147447.83849
FMO2-MP2: Total energy	-147884.698802

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-173.922	-168.837	13.653	-8.112	-10.628	-0.114

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.932

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	8	VAL	0	0.014	0.008	2.135	-20.633	-18.134	8.052	-4.876	-5.676	-0.037
4	A	9	PRO	0	0.026	0.000	2.481	15.368	14.723	0.661	1.276	-1.292	-0.005
5	A	10	TYR	0	-0.015	-0.016	5.458	0.341	0.341	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.926	0.952	8.677	23.301	23.301	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.831	-0.918	1.967	-112.589	-109.358	4.940	-4.512	-3.660	-0.072
8	A	13	ALA	0	0.015	0.003	6.770	1.723	1.723	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.031	-0.014	7.747	2.946	2.946	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.815	0.888	10.035	24.989	24.989	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.004	0.006	6.303	1.596	1.596	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.007	0.006	10.505	1.793	1.793	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.011	-0.002	13.000	1.647	1.647	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.857	-0.900	13.631	-20.622	-20.622	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.812	-0.864	15.074	-17.150	-17.150	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.012	0.022	16.757	1.178	1.178	0.000	0.000	0.000	0.000
17	A	22	ASN	0	0.006	-0.001	19.455	-0.321	-0.321	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.829	-0.892	22.737	-11.009	-11.009	0.000	0.000	0.000	0.000
19	A	24	ILE	0	0.037	0.017	25.711	0.156	0.156	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.950	-0.966	28.402	-10.238	-10.238	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.916	-0.947	31.503	-9.271	-9.271	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.055	-0.039	33.789	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.782	-0.873	36.496	-8.310	-8.310	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.937	0.971	39.631	7.338	7.338	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.051	0.032	39.954	0.162	0.162	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.031	-0.022	42.983	0.093	0.093	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.054	0.012	44.575	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.881	0.943	45.142	6.548	6.548	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.927	-0.970	42.677	-7.238	-7.238	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.006	0.011	40.812	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.012	-0.014	39.327	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.004	0.011	35.693	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.793	0.887	34.329	8.406	8.406	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.018	0.011	30.521	0.082	0.082	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.029	-0.002	33.765	0.102	0.102	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.013	0.000	33.932	-0.290	-0.290	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.949	-0.986	34.560	-8.314	-8.314	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.777	-0.895	36.412	-8.760	-8.760	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.026	-0.007	38.489	0.179	0.179	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.013	0.000	41.905	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.003	0.006	44.658	0.114	0.114	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.806	-0.907	48.090	-6.313	-6.313	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.067	-0.039	51.200	0.188	0.188	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.815	-0.885	52.039	-6.117	-6.117	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.064	-0.002	51.254	0.136	0.136	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.035	-0.003	53.635	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.025	-0.009	56.927	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.075	-0.042	58.577	0.067	0.067	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.761	-0.853	60.469	-5.408	-5.408	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.837	0.920	60.807	5.347	5.347	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.046	0.028	63.195	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.024	-0.017	61.698	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.019	-0.016	63.422	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.818	-0.884	66.694	-4.624	-4.624	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.007	-0.013	70.393	0.010	0.010	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.020	-0.006	71.940	0.055	0.055	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.011	0.007	70.646	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.022	-0.005	70.937	0.084	0.084	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.862	0.935	70.625	4.485	4.485	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.041	0.014	67.355	0.045	0.045	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.770	-0.879	68.691	-4.704	-4.704	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.844	-0.921	70.942	-4.299	-4.299	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.029	-0.011	71.336	0.052	0.052	0.000	0.000	0.000	0.000
64	A	69	PHE	0	0.010	0.005	67.264	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.038	-0.016	71.926	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.024	0.030	73.960	0.083	0.083	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.910	0.947	74.272	4.204	4.204	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.778	-0.868	76.457	-4.225	-4.225	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.018	-0.019	78.418	0.056	0.056	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.083	-0.046	78.890	0.084	0.084	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.041	0.019	79.310	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.004	0.020	77.105	0.048	0.048	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.813	-0.874	79.493	-3.840	-3.840	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.033	-0.008	75.766	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.032	-0.033	80.345	0.067	0.067	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.006	-0.003	79.314	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.036	-0.010	78.591	0.055	0.055	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.764	-0.886	77.627	-4.198	-4.198	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.863	-0.940	77.848	-4.122	-4.122	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.033	0.000	73.324	0.035	0.035	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.013	-0.008	75.430	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.048	0.009	72.866	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	88	GLY	0	-0.032	-0.008	70.295	0.021	0.021	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.034	-0.002	71.367	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.049	-0.039	70.027	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.007	0.000	72.649	0.059	0.059	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.869	0.931	74.708	4.117	4.117	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.887	-0.939	77.508	-4.016	-4.016	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.857	-0.909	74.556	-4.454	-4.454	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.027	-0.011	73.374	0.059	0.059	0.000	0.000	0.000	0.000
91	A	96	THR	0	-0.015	-0.023	74.724	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.012	-0.009	76.487	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.014	-0.009	77.620	0.065	0.065	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.854	0.943	77.707	4.038	4.038	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.028	0.013	75.720	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.015	0.003	74.629	0.053	0.053	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.906	0.976	74.177	4.251	4.251	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.028	-0.017	69.938	0.009	0.009	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.003	-0.004	70.864	0.020	0.020	0.000	0.000	0.000	0.000
100	A	105	THR	0	0.047	0.013	64.677	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.047	-0.018	64.411	0.016	0.016	0.000	0.000	0.000	0.000
102	A	107	THR	0	-0.040	-0.047	65.487	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.933	0.971	65.632	4.796	4.796	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.009	0.010	65.017	0.095	0.095	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.011	0.005	67.738	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.858	0.905	69.894	4.420	4.420	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.017	0.008	70.305	0.069	0.069	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.045	-0.016	69.944	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.004	-0.019	65.463	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.033	0.011	65.364	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.023	0.016	66.787	0.088	0.088	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.026	0.014	67.676	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	118	MET	0	0.019	-0.002	67.614	0.017	0.017	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.069	0.026	70.508	0.100	0.100	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.882	-0.947	71.626	-4.485	-4.485	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.100	-0.038	70.158	0.015	0.015	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.020	-0.006	73.629	0.010	0.010	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.874	0.946	76.803	3.885	3.885	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.848	0.892	80.285	3.990	3.990	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.912	-0.938	82.133	-3.726	-3.726	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.021	0.010	85.726	0.021	0.021	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.832	-0.924	84.740	-3.859	-3.859	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.783	0.895	83.287	3.776	3.776	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.020	-0.007	76.557	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	130	TYR	0	-0.052	-0.055	79.775	0.010	0.010	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.023	0.017	73.404	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.009	-0.006	75.616	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.796	0.865	70.702	4.397	4.397	0.000	0.000	0.000	0.000
129	A	134	PRO	0	-0.019	-0.001	68.917	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.017	0.007	67.577	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.008	0.002	62.956	0.009	0.009	0.000	0.000	0.000	0.000
132	A	137	PRO	0	0.006	-0.032	63.014	0.028	0.028	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.020	0.011	61.373	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.010	0.005	61.506	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	140	ASN	0	-0.051	-0.051	62.512	0.007	0.007	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.014	0.003	61.091	0.084	0.084	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.008	0.030	58.504	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.004	-0.005	56.987	0.082	0.082	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.043	-0.054	56.488	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.008	-0.007	53.406	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.964	-0.980	51.781	-5.926	-5.926	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.976	-0.973	49.926	-6.589	-6.589	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.026	-0.020	46.963	-0.187	-0.187	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.888	0.931	48.685	6.740	6.740	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.747	0.861	49.334	5.995	5.995	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.009	-0.008	48.058	0.005	0.005	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.851	-0.898	45.224	-6.982	-6.982	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.060	-0.041	39.153	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	154	VAL	0	0.012	0.006	42.579	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.053	-0.026	39.206	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	156	ARG	1	0.904	0.956	34.684	8.562	8.562	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.903	0.949	29.642	10.634	10.634	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.044	0.028	30.940	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.093	-0.069	31.564	-0.186	-0.186	0.000	0.000	0.000	0.000
155	A	160	ILE	0	-0.006	0.008	29.868	0.066	0.066	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.012	0.002	34.306	0.178	0.178	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.882	0.919	37.396	8.414	8.414	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.020	-0.009	40.072	0.113	0.113	0.000	0.000	0.000	0.000
159	A	164	GLN	0	0.036	0.012	41.821	0.151	0.151	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.733	-0.855	39.057	-8.079	-8.079	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.007	-0.009	42.301	0.103	0.103	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.034	-0.015	44.564	0.156	0.156	0.000	0.000	0.000	0.000
163	A	168	MET	0	0.061	0.040	45.002	0.162	0.162	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.021	0.009	42.072	0.102	0.102	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.925	0.955	46.526	6.190	6.190	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.037	-0.009	49.749	0.152	0.152	0.000	0.000	0.000	0.000
167	A	172	LEU	0	0.007	0.013	46.099	0.102	0.102	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.024	0.001	50.219	0.045	0.045	0.000	0.000	0.000	0.000
169	A	174	ILE	0	-0.026	-0.006	45.156	0.025	0.025	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.941	0.959	48.425	5.923	5.923	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.860	0.913	45.268	7.033	7.033	0.000	0.000	0.000	0.000
172	A	177	VAL	0	0.039	0.033	40.854	0.054	0.054	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.017	-0.004	39.347	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.009	-0.010	36.261	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.852	0.910	30.560	10.489	10.489	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.016	-0.001	33.280	0.146	0.146	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.841	0.926	31.464	9.374	9.374	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.030	0.005	26.843	0.124	0.124	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.962	1.005	28.913	9.639	9.639	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.018	-0.008	24.631	-0.332	-0.332	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.070	0.047	26.600	0.374	0.374	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.038	-0.034	25.659	-0.594	-0.594	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.041	0.023	24.056	0.467	0.467	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.024	-0.017	24.165	-0.612	-0.612	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.016	0.012	22.172	0.377	0.377	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.055	0.043	23.966	-0.362	-0.362	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.069	-0.077	25.436	0.403	0.403	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.986	-0.987	24.787	-10.967	-10.967	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.048	-0.022	25.426	0.273	0.273	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.023	0.011	29.609	0.221	0.221	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.930	-0.966	33.255	-8.283	-8.283	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.925	-0.963	35.315	-7.406	-7.406	0.000	0.000	0.000	0.000
193	A	198	PRO	0	-0.075	-0.033	37.258	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.021	0.002	38.160	0.244	0.244	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.844	-0.926	39.536	-6.912	-6.912	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.924	-0.973	40.537	-6.928	-6.928	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.042	0.030	37.537	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	203	PHE	0	-0.030	-0.027	35.414	-0.183	-0.183	0.000	0.000	0.000	0.000
199	A	204	LYS	1	0.785	0.886	36.064	6.729	6.729	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.870	-0.913	35.158	-8.208	-8.208	0.000	0.000	0.000	0.000
201	A	206	GLY	0	-0.048	-0.003	32.407	-0.197	-0.197	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.824	0.915	30.945	8.451	8.451	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.056	-0.030	26.388	0.150	0.150	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.003	-0.003	30.967	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.713	-0.853	27.647	-11.246	-11.246	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.090	-0.050	28.809	0.280	0.280	0.000	0.000	0.000	0.000
207	A	212	ASN	0	-0.077	-0.076	24.637	-0.316	-0.316	0.000	0.000	0.000	0.000
208	A	213	SER	0	0.024	0.022	27.140	-0.275	-0.275	0.000	0.000	0.000	0.000
209	A	214	ILE	0	0.022	0.010	29.182	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	215	MET	0	-0.067	-0.026	24.959	0.056	0.056	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.002	-0.017	23.299	-0.193	-0.193	0.000	0.000	0.000	0.000
212	A	217	GLN	0	0.067	0.035	27.438	-0.168	-0.168	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.074	0.041	30.705	0.060	0.060	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.077	-0.041	25.001	0.018	0.018	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.033	0.009	25.919	-0.231	-0.231	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.960	-0.966	27.979	-9.291	-9.291	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.799	0.903	29.175	10.907	10.907	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.065	-0.041	26.117	0.016	0.016	0.000	0.000	0.000	0.000
219	A	224	PHE	0	0.037	-0.008	26.706	-0.317	-0.317	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.072	0.048	28.628	0.165	0.165	0.000	0.000	0.000	0.000
221	A	226	GLU	-1	-0.954	-0.982	29.557	-8.892	-8.892	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.024	0.000	29.869	-0.257	-0.257	0.000	0.000	0.000	0.000
223	A	228	ILE	0	0.005	0.004	30.279	0.419	0.419	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.048	-0.027	30.485	-0.326	-0.326	0.000	0.000	0.000	0.000
225	A	230	TYR	0	-0.024	-0.051	29.178	0.252	0.252	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.008	0.009	31.044	0.146	0.146	0.000	0.000	0.000	0.000
227	A	232	VAL	0	-0.028	-0.021	28.742	-0.404	-0.404	0.000	0.000	0.000	0.000
228	A	233	LEU	0	0.002	0.013	26.968	0.274	0.274	0.000	0.000	0.000	0.000
229	A	234	PRO	0	0.022	-0.005	27.482	-0.185	-0.185	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.808	-0.877	23.625	-11.629	-11.629	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.846	-0.933	25.275	-9.717	-9.717	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.852	-0.921	22.076	-12.621	-12.621	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.042	-0.030	24.579	-0.230	-0.230	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.032	0.007	27.844	0.004	0.004	0.000	0.000	0.000	0.000
235	A	240	ILE	0	0.043	0.033	21.898	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	241	LYS	1	0.889	0.951	21.782	12.194	12.194	0.000	0.000	0.000	0.000
237	A	242	GLU	-1	-0.840	-0.886	25.742	-10.121	-10.121	0.000	0.000	0.000	0.000
238	A	243	THR	0	-0.024	-0.033	21.875	0.030	0.030	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.053	-0.024	25.287	-0.192	-0.192	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.902	-0.963	26.859	-9.437	-9.437	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.835	0.913	26.255	11.071	11.071	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.007	0.000	24.670	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.850	0.934	26.368	10.596	10.596	0.000	0.000	0.000	0.000
244	A	249	ASN	0	-0.036	-0.021	29.821	0.244	0.244	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.836	-0.894	27.373	-10.551	-10.551	0.000	0.000	0.000	0.000
246	A	251	CYS	0	-0.082	-0.018	25.994	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.909	-0.974	21.536	-14.498	-14.498	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.016	0.011	22.210	0.636	0.636	0.000	0.000	0.000	0.000
249	A	254	VAL	0	-0.018	-0.009	21.163	-1.003	-1.003	0.000	0.000	0.000	0.000
250	A	255	LEU	0	0.015	0.009	18.419	0.596	0.596	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.060	-0.026	19.692	-0.897	-0.897	0.000	0.000	0.000	0.000
252	A	257	THR	0	-0.013	-0.024	17.745	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.899	-0.951	17.314	-12.915	-12.915	0.000	0.000	0.000	0.000
254	A	267	TYR	0	-0.080	-0.071	8.552	-1.326	-1.326	0.000	0.000	0.000	0.000
255	A	268	ALA	0	0.060	0.025	13.296	0.694	0.694	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.019	-0.004	11.772	-0.534	-0.534	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.832	0.911	13.863	13.759	13.759	0.000	0.000	0.000	0.000
258	A	271	PHE	0	-0.065	-0.030	17.237	0.708	0.708	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.010	0.020	15.832	0.387	0.387	0.000	0.000	0.000	0.000
260	A	273	ASN	0	-0.013	0.000	15.244	-1.822	-1.822	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.048	-0.026	11.222	-0.248	-0.248	0.000	0.000	0.000	0.000
262	A	275	LEU	0	0.003	0.010	10.359	-1.157	-1.157	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.032	-0.029	6.604	-5.173	-5.173	0.000	0.000	0.000	0.000
264	A	277	HIS	0	0.074	0.014	7.161	3.619	3.619	0.000	0.000	0.000	0.000
265	A	278	GLY	0	-0.043	0.017	5.941	-2.011	-2.011	0.000	0.000	0.000	0.000
266	A	279	THR	0	0.007	-0.010	5.806	-5.788	-5.788	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.028	-0.020	6.158	1.238	1.238	0.000	0.000	0.000	0.000
268	A	281	ILE	0	0.005	0.026	7.586	2.777	2.777	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.780	0.907	11.326	17.947	17.947	0.000	0.000	0.000	0.000
270	A	283	PRO	0	-0.011	-0.032	14.221	0.710	0.710	0.000	0.000	0.000	0.000
271	A	284	GLY	0	0.076	0.018	15.011	-0.387	-0.387	0.000	0.000	0.000	0.000
272	A	285	ARG	1	0.979	0.998	7.481	23.837	23.837	0.000	0.000	0.000	0.000
273	A	286	PRO	0	-0.045	-0.038	10.039	-2.491	-2.491	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.011	0.032	11.098	0.583	0.583	0.000	0.000	0.000	0.000
275	A	288	GLY	0	0.040	0.016	10.407	-3.161	-3.161	0.000	0.000	0.000	0.000
276	A	289	TYR	0	-0.073	-0.057	11.728	1.821	1.821	0.000	0.000	0.000	0.000
277	A	290	GLY	0	0.025	0.006	12.692	-2.078	-2.078	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.876	-0.934	15.345	-15.272	-15.272	0.000	0.000	0.000	0.000
279	A	292	LYS	1	0.841	0.915	18.219	16.997	16.997	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.023	0.030	18.397	0.628	0.628	0.000	0.000	0.000	0.000
281	A	294	PHE	0	-0.002	-0.017	16.546	-1.868	-1.868	0.000	0.000	0.000	0.000
282	A	295	ILE	0	0.002	0.011	14.152	0.928	0.928	0.000	0.000	0.000	0.000
283	A	296	MET	0	-0.039	-0.038	15.354	-1.057	-1.057	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.024	-0.044	16.585	0.577	0.577	0.000	0.000	0.000	0.000
285	A	298	GLY	0	0.066	0.055	17.654	0.207	0.207	0.000	0.000	0.000	0.000
286	A	299	TYR	0	0.022	0.023	19.785	0.495	0.495	0.000	0.000	0.000	0.000
287	A	300	PRO	0	0.089	0.035	21.975	-0.617	-0.617	0.000	0.000	0.000	0.000
288	A	301	VAL	0	-0.043	-0.036	21.776	-0.312	-0.312	0.000	0.000	0.000	0.000
289	A	302	SER	0	-0.024	-0.017	17.599	-0.674	-0.674	0.000	0.000	0.000	0.000
290	A	303	VAL	0	0.046	0.036	18.694	-0.946	-0.946	0.000	0.000	0.000	0.000
291	A	304	PHE	0	0.045	0.025	20.802	-0.335	-0.335	0.000	0.000	0.000	0.000
292	A	305	ALA	0	-0.004	0.001	17.663	-0.079	-0.079	0.000	0.000	0.000	0.000
293	A	306	GLN	0	0.035	0.009	14.635	0.291	0.291	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.054	0.028	17.356	-0.603	-0.603	0.000	0.000	0.000	0.000
295	A	308	ASN	0	-0.073	-0.043	20.047	0.251	0.251	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.019	0.002	14.430	0.051	0.051	0.000	0.000	0.000	0.000
297	A	310	PHE	0	0.023	0.016	10.549	-1.395	-1.395	0.000	0.000	0.000	0.000
298	A	311	VAL	0	0.059	0.036	16.203	0.318	0.318	0.000	0.000	0.000	0.000
299	A	312	LYS	1	0.821	0.914	19.509	14.758	14.758	0.000	0.000	0.000	0.000
300	A	313	HIS	0	0.017	0.013	16.800	1.102	1.102	0.000	0.000	0.000	0.000
301	A	314	ALA	0	0.023	0.013	18.172	0.144	0.144	0.000	0.000	0.000	0.000
302	A	315	LEU	0	0.032	0.017	19.872	0.492	0.492	0.000	0.000	0.000	0.000
303	A	316	ALA	0	-0.011	-0.005	22.829	0.567	0.567	0.000	0.000	0.000	0.000
304	A	317	LYS	1	0.831	0.910	18.465	16.718	16.718	0.000	0.000	0.000	0.000
305	A	318	MET	0	-0.004	0.011	22.538	0.559	0.559	0.000	0.000	0.000	0.000
306	A	319	VAL	0	-0.019	-0.010	25.013	0.477	0.477	0.000	0.000	0.000	0.000
307	A	320	GLY	0	0.011	0.010	26.359	0.412	0.412	0.000	0.000	0.000	0.000
308	A	321	ALA	0	-0.057	-0.015	26.788	0.362	0.362	0.000	0.000	0.000	0.000
309	A	322	GLN	0	0.026	0.005	26.615	-0.532	-0.532	0.000	0.000	0.000	0.000
310	A	323	ASN	0	-0.091	-0.051	27.831	0.035	0.035	0.000	0.000	0.000	0.000
311	A	324	TYR	0	0.027	-0.001	21.072	0.525	0.525	0.000	0.000	0.000	0.000
312	A	325	GLU	-1	-0.827	-0.910	22.517	-14.462	-14.462	0.000	0.000	0.000	0.000
313	A	326	VAL	0	-0.003	0.004	27.006	0.105	0.105	0.000	0.000	0.000	0.000
314	A	327	LYS	1	0.877	0.925	21.143	14.182	14.182	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.025	-0.011	27.287	0.416	0.416	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.841	0.916	28.489	9.534	9.534	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.013	-0.015	29.454	0.391	0.391	0.000	0.000	0.000	0.000
318	A	331	ILE	0	0.033	0.030	29.855	-0.331	-0.331	0.000	0.000	0.000	0.000
319	A	332	LEU	0	-0.023	0.005	25.824	0.109	0.109	0.000	0.000	0.000	0.000
320	A	333	GLN	0	-0.011	-0.025	29.804	0.366	0.366	0.000	0.000	0.000	0.000
321	A	334	ASP	-1	-0.845	-0.951	28.696	-9.888	-9.888	0.000	0.000	0.000	0.000
322	A	335	ASP	-1	-0.797	-0.883	26.868	-10.787	-10.787	0.000	0.000	0.000	0.000
323	A	336	ILE	0	-0.061	-0.021	21.126	0.112	0.112	0.000	0.000	0.000	0.000
324	A	337	PRO	0	0.005	0.008	21.422	-0.423	-0.423	0.000	0.000	0.000	0.000
325	A	338	SER	0	-0.026	-0.023	16.820	-0.081	-0.081	0.000	0.000	0.000	0.000
326	A	339	GLN	0	-0.055	-0.020	11.777	0.331	0.331	0.000	0.000	0.000	0.000
327	A	340	LEU	0	0.101	0.063	12.449	-0.862	-0.862	0.000	0.000	0.000	0.000
328	A	341	GLY	0	-0.031	-0.019	8.606	-0.460	-0.460	0.000	0.000	0.000	0.000
329	A	342	ARG	1	0.722	0.843	8.091	22.035	22.035	0.000	0.000	0.000	0.000
330	A	343	TYR	0	0.016	0.001	10.436	1.125	1.125	0.000	0.000	0.000	0.000
331	A	344	GLU	-1	-0.742	-0.862	12.061	-18.158	-18.158	0.000	0.000	0.000	0.000
332	A	345	PHE	0	0.001	0.007	15.629	0.550	0.550	0.000	0.000	0.000	0.000
333	A	346	ILE	0	-0.016	-0.015	17.882	0.611	0.611	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.943	0.978	21.233	13.689	13.689	0.000	0.000	0.000	0.000
335	A	348	ILE	0	0.017	0.005	24.495	0.262	0.262	0.000	0.000	0.000	0.000
336	A	349	TYR	0	0.008	0.001	27.342	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	350	TYR	0	-0.011	-0.003	30.582	0.166	0.166	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-0.816	-0.917	32.294	-8.386	-8.386	0.000	0.000	0.000	0.000
339	A	352	ASN	0	-0.018	-0.016	36.036	0.045	0.045	0.000	0.000	0.000	0.000
340	A	353	GLY	0	0.030	0.022	34.982	0.048	0.048	0.000	0.000	0.000	0.000
341	A	354	ILE	0	0.001	0.007	33.375	-0.159	-0.159	0.000	0.000	0.000	0.000
342	A	355	ALA	0	0.012	0.002	28.284	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	356	ARG	1	0.882	0.947	30.057	9.034	9.034	0.000	0.000	0.000	0.000
344	A	357	VAL	0	0.040	0.020	25.292	-0.166	-0.166	0.000	0.000	0.000	0.000
345	A	358	ILE	0	-0.044	0.001	27.417	0.379	0.379	0.000	0.000	0.000	0.000
346	A	359	LYS	1	0.869	0.944	25.638	10.072	10.072	0.000	0.000	0.000	0.000
347	A	360	LYS	1	0.943	0.952	24.985	10.315	10.315	0.000	0.000	0.000	0.000
348	A	361	LYS	1	0.960	1.010	23.013	11.274	11.274	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.032	-0.025	21.525	-0.082	-0.082	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.002	-0.010	22.598	0.096	0.096	0.000	0.000	0.000	0.000
351	A	364	GLY	0	0.061	0.049	22.925	0.147	0.147	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.050	-0.020	24.196	0.392	0.392	0.000	0.000	0.000	0.000
353	A	366	LEU	0	0.101	0.032	27.213	-0.144	-0.144	0.000	0.000	0.000	0.000
354	A	367	SER	0	0.045	0.020	28.792	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	368	SER	0	-0.061	-0.033	26.616	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	369	LEU	0	0.036	0.010	24.298	-0.093	-0.093	0.000	0.000	0.000	0.000
357	A	370	LEU	0	0.000	0.010	28.177	0.070	0.070	0.000	0.000	0.000	0.000
358	A	371	ALA	0	-0.020	0.004	31.411	0.186	0.186	0.000	0.000	0.000	0.000
359	A	372	SER	0	-0.087	-0.019	27.723	-0.152	-0.152	0.000	0.000	0.000	0.000
360	A	373	ASN	0	-0.016	-0.025	29.486	0.081	0.081	0.000	0.000	0.000	0.000
361	A	374	ALA	0	0.009	0.006	27.087	0.072	0.072	0.000	0.000	0.000	0.000
362	A	375	TYR	0	-0.011	0.005	19.676	0.127	0.127	0.000	0.000	0.000	0.000
363	A	376	LEU	0	0.031	0.019	21.222	0.203	0.203	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.836	-0.902	16.798	-18.370	-18.370	0.000	0.000	0.000	0.000
365	A	378	ILE	0	-0.041	-0.014	16.694	0.577	0.577	0.000	0.000	0.000	0.000
366	A	379	PRO	0	0.022	-0.003	13.299	-1.074	-1.074	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.820	-0.931	8.027	-32.095	-32.095	0.000	0.000	0.000	0.000
368	A	381	ASP	-1	-0.938	-0.978	11.377	-21.502	-21.502	0.000	0.000	0.000	0.000
369	A	382	SER	0	0.016	0.022	13.545	1.713	1.713	0.000	0.000	0.000	0.000
370	A	383	GLU	-1	-0.893	-0.955	16.150	-16.433	-16.433	0.000	0.000	0.000	0.000
371	A	384	GLY	0	-0.047	-0.026	18.391	0.527	0.527	0.000	0.000	0.000	0.000
372	A	385	TYR	0	-0.027	-0.005	19.755	0.047	0.047	0.000	0.000	0.000	0.000
373	A	386	ARG	1	0.898	0.921	23.874	11.347	11.347	0.000	0.000	0.000	0.000
374	A	387	ARG	1	0.855	0.918	27.507	9.583	9.583	0.000	0.000	0.000	0.000
375	A	388	GLY	0	-0.033	-0.019	30.405	0.195	0.195	0.000	0.000	0.000	0.000
376	A	389	GLU	-1	-0.837	-0.899	25.713	-12.055	-12.055	0.000	0.000	0.000	0.000
377	A	390	GLU	-1	-0.844	-0.914	29.067	-9.879	-9.879	0.000	0.000	0.000	0.000
378	A	391	VAL	0	-0.019	-0.007	24.685	-0.477	-0.477	0.000	0.000	0.000	0.000
379	A	392	TRP	0	0.015	0.000	23.775	0.575	0.575	0.000	0.000	0.000	0.000
380	A	393	ILE	0	-0.027	-0.011	23.699	-0.562	-0.562	0.000	0.000	0.000	0.000
381	A	394	THR	0	-0.010	0.001	22.563	0.241	0.241	0.000	0.000	0.000	0.000
382	A	395	LEU	0	-0.002	0.003	25.326	0.005	0.005	0.000	0.000	0.000	0.000
383	A	396	TYR	0	-0.001	-0.003	24.903	-0.511	-0.511	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)