FMO DATABASE

FMODB ID: 8N22Y

Calculation Name: 2PPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q92ZS5

Base Structure: X-ray

Registration Date: 2023-09-26

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6551618.005375
FMO2-HF: Nuclear repulsion	6403657.793135
FMO2-HF: Total energy	-147960.21224
FMO2-MP2: Total energy	-148392.981609

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-1.312	10.301	9.487	-9.049	-12.052	0.089

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.987

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	5	VAL	0	0.021	0.014	3.765	4.819	7.227	-0.044	-1.056	-1.307	0.004
4	A	6	LYS	1	0.961	0.999	6.684	-37.623	-37.623	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.880	0.937	8.162	-29.051	-29.051	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.049	0.024	10.897	1.404	1.404	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.920	-0.955	13.585	18.808	18.808	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.043	0.018	16.678	0.409	0.409	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.025	-0.025	17.463	-0.745	-0.745	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.045	-0.026	22.539	-0.347	-0.347	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.040	0.032	24.880	0.022	0.022	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.035	-0.038	26.936	-0.233	-0.233	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.026	0.014	29.049	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.021	-0.004	32.764	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.889	0.934	35.293	-8.837	-8.837	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.933	-0.960	38.537	8.133	8.133	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.027	-0.019	41.442	-0.305	-0.305	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.020	-0.015	40.414	0.214	0.214	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.077	0.034	36.148	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.050	-0.025	39.554	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.043	0.034	41.867	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.961	0.969	44.648	-6.475	-6.475	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.021	0.004	46.208	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.909	0.951	48.259	-6.524	-6.524	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.009	-0.030	51.432	0.054	0.054	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.021	0.027	52.815	0.011	0.011	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.868	-0.941	47.575	6.867	6.867	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.885	-0.945	47.509	6.446	6.446	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.041	-0.025	43.817	0.086	0.086	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.038	0.018	42.553	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.014	-0.001	44.941	0.022	0.022	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.903	0.942	38.830	-8.127	-8.127	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.052	0.045	39.575	0.221	0.221	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.035	-0.035	35.663	0.288	0.288	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.055	0.050	41.399	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.025	-0.024	42.593	0.195	0.195	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.905	0.973	42.444	-7.570	-7.570	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.972	0.972	45.670	-6.099	-6.099	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.040	-0.026	46.907	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.087	0.033	41.740	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.875	0.953	44.024	-6.631	-6.631	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.001	0.008	39.111	0.126	0.126	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.042	-0.011	38.172	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.045	0.008	38.021	0.175	0.175	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.021	0.006	34.879	-0.208	-0.208	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.015	-0.016	38.031	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.062	-0.019	33.649	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.769	-0.871	31.846	9.522	9.522	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.801	0.862	29.188	-10.074	-10.074	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.089	-0.033	25.141	-0.187	-0.187	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.028	0.000	21.771	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.009	0.016	19.571	0.216	0.216	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.013	0.004	14.846	-0.275	-0.275	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.880	0.962	12.120	-23.893	-23.893	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.011	-0.001	8.711	-0.565	-0.565	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.906	-0.955	7.419	31.546	31.546	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.023	0.013	2.660	-20.140	-15.401	0.959	-2.881	-2.818	0.032
58	A	60	GLU	-1	-0.896	-0.965	3.420	35.115	36.410	0.126	-0.679	-0.742	0.003
59	A	61	ASN	0	-0.066	-0.027	2.153	-27.984	-26.972	7.130	-3.224	-4.919	0.033
60	A	62	GLY	0	-0.010	0.006	4.086	-7.827	-7.710	0.004	-0.040	-0.081	0.000
61	A	63	ALA	0	-0.009	0.015	4.986	-7.311	-7.230	-0.001	-0.002	-0.077	0.000
62	A	64	VAL	0	-0.006	-0.022	6.813	0.175	0.175	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.012	0.003	9.479	-0.961	-0.961	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.008	-0.028	10.780	-1.370	-1.370	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.053	0.017	14.463	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.784	-0.899	16.733	13.215	13.215	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.028	0.027	20.435	-0.289	-0.289	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.047	0.005	23.287	-0.383	-0.383	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.021	-0.001	26.423	0.284	0.284	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.033	0.022	28.409	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.010	0.012	31.881	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.032	-0.012	31.820	0.195	0.195	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.069	0.034	27.712	0.186	0.186	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.962	0.959	27.025	-10.000	-10.000	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.006	0.025	27.833	0.156	0.156	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.049	0.013	23.502	0.044	0.044	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.022	0.000	22.776	0.475	0.475	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.886	-0.924	23.048	12.849	12.849	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.017	-0.001	22.783	0.247	0.247	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.014	-0.022	18.084	0.358	0.358	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.814	-0.904	19.375	16.721	16.721	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.965	-0.960	20.693	13.205	13.205	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.017	0.002	21.634	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.026	-0.029	17.986	0.626	0.626	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.041	0.026	15.605	1.196	1.196	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.858	-0.930	14.531	20.446	20.446	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.079	-0.030	15.193	0.127	0.127	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.066	-0.050	11.207	0.286	0.286	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.020	-0.016	9.887	3.431	3.431	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.018	-0.003	7.590	-1.916	-1.916	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.787	0.877	7.402	-22.379	-22.379	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.817	-0.920	4.897	49.316	49.316	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.026	0.007	4.425	-6.178	-5.863	-0.001	-0.035	-0.280	0.000
94	A	96	PHE	0	-0.059	-0.037	5.311	-4.992	-4.992	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.906	-0.933	8.849	24.651	24.651	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.003	-0.004	10.699	-1.926	-1.926	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.002	-0.009	12.465	-1.264	-1.264	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.023	0.012	13.594	-1.130	-1.130	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.003	0.006	10.079	-0.907	-0.907	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.021	-0.012	14.656	-1.880	-1.880	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.765	-0.862	17.631	14.058	14.058	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.783	-0.866	15.538	17.624	17.624	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.021	-0.011	15.941	-0.884	-0.884	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.029	0.018	19.682	-1.147	-1.147	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.868	-0.967	21.934	12.519	12.519	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.018	0.016	19.794	-0.608	-0.608	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.042	-0.020	23.614	-0.678	-0.678	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.905	0.964	25.936	-12.217	-12.217	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.007	-0.002	28.559	-0.385	-0.385	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.910	0.957	28.440	-11.052	-11.052	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.004	0.004	32.042	-0.203	-0.203	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.049	-0.015	28.705	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.009	0.007	27.914	0.389	0.389	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.069	0.010	28.804	0.033	0.033	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.020	-0.018	28.418	0.246	0.246	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.019	0.001	27.905	0.196	0.196	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.015	-0.039	22.891	0.372	0.372	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.020	0.009	23.669	0.590	0.590	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.818	-0.892	22.960	12.401	12.401	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.008	-0.016	21.475	0.532	0.532	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.016	0.005	19.096	0.860	0.860	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.009	0.006	18.243	1.081	1.081	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.015	-0.017	18.597	0.597	0.597	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.045	0.022	13.698	1.002	1.002	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.774	-0.877	13.710	20.364	20.364	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.055	-0.021	13.983	1.147	1.147	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.017	0.016	12.183	0.803	0.803	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.033	0.007	8.941	2.804	2.804	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.007	-0.018	9.473	2.608	2.608	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.809	-0.897	11.195	24.830	24.830	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.003	-0.006	5.810	0.461	0.461	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.004	0.030	7.074	2.812	2.812	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.010	-0.010	8.237	-0.371	-0.371	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.784	0.882	8.378	-26.616	-26.616	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.017	-0.011	2.446	-5.098	-3.452	1.314	-1.132	-1.828	0.017
136	A	138	ALA	0	-0.029	-0.004	6.487	-1.020	-1.020	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.014	0.008	9.616	-2.548	-2.548	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.077	-0.044	12.045	-2.596	-2.596	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.062	0.030	13.520	1.017	1.017	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.047	0.028	13.797	0.018	0.018	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.023	-0.001	15.699	-0.179	-0.179	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.871	0.928	17.134	-15.379	-15.379	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.016	0.020	11.748	0.228	0.228	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.053	-0.025	15.907	-0.201	-0.201	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.001	0.000	18.871	-0.807	-0.807	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.037	-0.014	21.197	-0.495	-0.495	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.021	-0.017	21.705	-0.428	-0.428	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.870	0.931	23.733	-11.940	-11.940	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.831	0.910	26.572	-11.216	-11.216	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.836	-0.913	26.334	11.368	11.368	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.936	0.998	27.505	-10.374	-10.374	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.028	-0.025	26.804	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.041	0.040	31.074	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.010	0.001	33.267	0.218	0.218	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.028	-0.026	34.723	-0.344	-0.344	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.005	0.016	36.653	0.207	0.207	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.047	-0.062	36.836	-0.292	-0.292	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.031	0.020	38.818	0.074	0.074	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.026	-0.013	41.052	0.035	0.035	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.016	-0.017	41.675	-0.153	-0.153	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.846	-0.937	44.714	6.566	6.566	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.955	-0.974	48.413	6.359	6.359	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.004	-0.002	51.566	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.923	0.948	52.195	-5.627	-5.627	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.020	0.003	52.516	0.089	0.089	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.914	0.971	51.322	-6.115	-6.115	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.814	0.895	47.833	-6.356	-6.356	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.006	-0.002	48.346	0.133	0.133	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.845	-0.908	49.917	6.197	6.197	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.014	0.009	43.752	0.104	0.104	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.007	-0.009	45.323	0.144	0.144	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.051	0.013	45.870	0.117	0.117	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.030	-0.003	45.817	0.022	0.022	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.015	-0.025	37.902	0.114	0.114	0.000	0.000	0.000	0.000
175	A	177	GLN	0	-0.035	-0.019	42.761	0.079	0.079	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.024	-0.005	45.002	0.041	0.041	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.871	0.943	40.792	-7.707	-7.707	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.046	0.027	40.764	0.210	0.210	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.005	0.019	36.024	0.141	0.141	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.035	-0.001	41.149	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.032	-0.011	39.783	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.014	0.004	41.077	0.138	0.138	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.831	0.926	37.225	-8.595	-8.595	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.001	0.002	42.159	0.067	0.067	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.051	0.018	42.329	0.024	0.024	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.090	0.017	44.056	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.126	-0.058	43.996	-0.165	-0.165	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.009	0.010	45.275	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.020	0.011	48.095	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.880	-0.936	50.837	6.172	6.172	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.886	-0.927	53.780	5.622	5.622	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.008	-0.003	54.319	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.025	-0.021	49.497	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.005	0.015	52.353	0.035	0.035	0.000	0.000	0.000	0.000
195	A	197	LYS	1	1.002	0.998	55.188	-5.385	-5.385	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.815	-0.887	49.774	6.325	6.325	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.011	-0.011	49.701	0.106	0.106	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.946	-0.955	52.324	5.460	5.460	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.008	0.000	53.142	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.022	0.002	47.764	0.022	0.022	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.797	0.886	49.103	-6.316	-6.316	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.943	-0.960	53.005	5.489	5.489	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.758	0.841	52.149	-6.111	-6.111	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.027	-0.004	47.259	0.038	0.038	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.048	0.046	51.093	0.051	0.051	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.008	-0.024	51.845	0.103	0.103	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.021	-0.004	49.076	0.045	0.045	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.010	0.031	45.883	0.158	0.158	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.883	0.952	38.839	-7.997	-7.997	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.052	0.012	44.491	0.135	0.135	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.004	0.009	42.112	-0.113	-0.113	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.023	-0.007	44.224	-0.052	-0.052	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.814	-0.906	39.560	8.098	8.098	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.022	-0.037	42.687	-0.191	-0.191	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.001	0.002	39.958	-0.175	-0.175	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.026	0.009	37.159	-0.253	-0.253	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.108	-0.054	43.748	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	220	HIS	1	0.850	0.920	46.972	-6.806	-6.806	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.051	0.036	48.460	0.101	0.101	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.095	0.027	50.245	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.008	-0.006	51.154	0.003	0.003	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.904	-0.943	52.556	6.054	6.054	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.024	0.006	48.899	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.006	-0.007	50.864	0.008	0.008	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.015	-0.006	52.972	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.019	-0.015	51.222	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.022	0.005	48.133	0.008	0.008	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.935	0.974	51.647	-5.857	-5.857	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.054	-0.010	54.999	-0.093	-0.093	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.042	-0.028	49.008	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.806	-0.900	51.822	6.185	6.185	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.032	0.000	53.622	0.014	0.014	0.000	0.000	0.000	0.000
233	A	235	HIS	0	0.036	0.021	53.595	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.001	0.021	51.754	0.066	0.066	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.034	-0.024	47.034	0.116	0.116	0.000	0.000	0.000	0.000
236	A	238	TRP	0	-0.034	-0.011	38.584	0.014	0.014	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.005	-0.031	38.685	0.056	0.056	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.017	0.020	43.875	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.728	-0.859	37.855	8.572	8.572	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.013	0.006	39.689	-0.171	-0.171	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.005	0.012	41.472	-0.128	-0.128	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.020	-0.002	44.156	-0.199	-0.199	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.956	0.976	42.820	-7.165	-7.165	0.000	0.000	0.000	0.000
244	A	246	THR	0	0.013	-0.023	37.023	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.910	-0.974	40.393	7.927	7.927	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.902	-0.934	42.037	6.699	6.699	0.000	0.000	0.000	0.000
247	A	249	ILE	0	0.012	-0.012	40.055	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.837	-0.899	43.863	6.713	6.713	0.000	0.000	0.000	0.000
249	A	251	GLY	0	-0.009	0.001	47.509	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.002	-0.009	41.054	-0.078	-0.078	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.003	0.000	45.572	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.955	0.985	46.640	-6.056	-6.056	0.000	0.000	0.000	0.000
253	A	255	VAL	0	-0.018	0.014	47.448	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.001	-0.003	45.336	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.036	-0.010	47.326	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.077	-0.065	50.368	-0.171	-0.171	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.078	-0.042	49.267	-0.167	-0.167	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.031	0.020	50.133	0.036	0.036	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.066	-0.046	46.406	0.115	0.115	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.011	0.011	42.564	0.044	0.044	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.010	0.005	42.074	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.002	-0.008	38.195	0.153	0.153	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.049	0.006	37.005	-0.129	-0.129	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.060	0.019	33.566	0.145	0.145	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.876	-0.916	31.718	9.413	9.413	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.828	-0.893	31.271	9.264	9.264	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.055	-0.028	31.100	0.064	0.064	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.797	0.909	27.155	-10.778	-10.778	0.000	0.000	0.000	0.000
269	A	271	THR	0	0.038	-0.002	25.790	0.474	0.474	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.014	0.004	27.026	-0.422	-0.422	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.011	-0.003	27.614	-0.660	-0.660	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.788	-0.884	31.276	9.798	9.798	0.000	0.000	0.000	0.000
273	A	275	MET	0	0.004	0.026	32.225	-0.255	-0.255	0.000	0.000	0.000	0.000
274	A	276	VAL	0	0.018	0.013	33.131	-0.336	-0.336	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.005	0.001	35.652	-0.289	-0.289	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.874	0.932	36.566	-8.844	-8.844	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.031	0.021	35.878	-0.208	-0.208	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.018	0.011	39.116	-0.225	-0.225	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.810	0.875	41.160	-7.097	-7.097	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.862	0.919	40.060	-7.830	-7.830	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.012	0.009	41.612	-0.120	-0.120	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.017	-0.004	36.258	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.008	0.013	40.329	0.022	0.022	0.000	0.000	0.000	0.000
284	A	286	ILE	0	-0.041	-0.024	36.102	0.135	0.135	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.019	0.000	32.262	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	288	GLN	0	-0.070	-0.061	32.679	0.058	0.058	0.000	0.000	0.000	0.000
287	A	289	PRO	0	-0.022	0.004	27.479	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.740	-0.862	27.032	11.550	11.550	0.000	0.000	0.000	0.000
289	A	291	MET	0	0.001	0.010	21.268	0.364	0.364	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.042	0.017	23.043	0.586	0.586	0.000	0.000	0.000	0.000
291	A	293	HIS	1	0.739	0.858	24.295	-11.067	-11.067	0.000	0.000	0.000	0.000
292	A	294	LYN	0	-0.029	0.011	24.098	0.124	0.124	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.033	0.027	19.962	0.417	0.417	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.023	0.000	16.432	-0.850	-0.850	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.037	-0.031	16.997	-0.681	-0.681	0.000	0.000	0.000	0.000
296	A	298	GLN	0	0.013	0.007	19.435	-1.245	-1.245	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.023	0.008	22.340	-0.651	-0.651	0.000	0.000	0.000	0.000
298	A	300	MET	0	0.005	0.002	20.378	-0.732	-0.732	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.763	0.856	20.200	-15.025	-15.025	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.008	0.002	25.185	-0.593	-0.593	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.003	0.001	26.773	-0.458	-0.458	0.000	0.000	0.000	0.000
302	A	304	ALA	0	-0.009	-0.011	26.167	-0.391	-0.391	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.027	-0.002	28.118	-0.473	-0.473	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.017	0.001	30.994	-0.368	-0.368	0.000	0.000	0.000	0.000
305	A	307	HIS	0	-0.060	-0.018	30.667	-0.305	-0.305	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.021	0.012	31.499	-0.283	-0.283	0.000	0.000	0.000	0.000
307	A	309	HIS	0	-0.078	-0.041	33.924	-0.505	-0.505	0.000	0.000	0.000	0.000
308	A	310	HIS	0	-0.062	-0.017	36.126	-0.261	-0.261	0.000	0.000	0.000	0.000
309	A	311	ILE	0	-0.016	0.002	35.560	-0.203	-0.203	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.912	0.973	34.889	-8.505	-8.505	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.020	0.001	29.317	0.013	0.013	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.017	-0.012	32.761	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	315	PRO	0	-0.018	-0.004	28.320	-0.143	-0.143	0.000	0.000	0.000	0.000
314	A	316	HIS	1	0.842	0.909	30.288	-10.117	-10.117	0.000	0.000	0.000	0.000
315	A	317	ALA	0	0.008	0.003	29.303	0.434	0.434	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.030	-0.014	29.064	-0.538	-0.538	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.021	-0.017	30.255	0.122	0.122	0.000	0.000	0.000	0.000
318	A	320	GLY	0	0.004	-0.008	26.897	0.211	0.211	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.043	-0.027	23.620	-0.300	-0.300	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.056	0.014	24.371	-0.286	-0.286	0.000	0.000	0.000	0.000
321	A	323	ILE	0	0.001	0.023	18.069	0.181	0.181	0.000	0.000	0.000	0.000
322	A	324	PHE	0	0.004	-0.009	20.234	0.335	0.335	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.015	-0.001	21.627	-0.155	-0.155	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.066	0.025	20.193	-0.240	-0.240	0.000	0.000	0.000	0.000
325	A	327	ALA	0	0.002	0.000	18.697	0.185	0.185	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.043	-0.054	20.029	-0.105	-0.105	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.007	0.011	23.370	-0.304	-0.304	0.000	0.000	0.000	0.000
328	A	330	GLN	0	0.073	0.042	18.118	-0.120	-0.120	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.017	0.003	21.086	-0.104	-0.104	0.000	0.000	0.000	0.000
330	A	332	SER	0	-0.014	-0.034	22.120	-0.591	-0.591	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.002	0.006	22.881	-0.488	-0.488	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.014	0.014	21.668	-0.243	-0.243	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.029	0.005	23.795	-0.306	-0.306	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.020	-0.016	26.768	-0.275	-0.275	0.000	0.000	0.000	0.000
335	A	337	ASN	0	-0.018	-0.039	30.120	-0.169	-0.169	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.027	0.000	28.129	-0.252	-0.252	0.000	0.000	0.000	0.000
337	A	339	ASP	-1	-0.935	-0.963	31.434	8.413	8.413	0.000	0.000	0.000	0.000
338	A	340	CYS	0	-0.069	-0.011	33.340	-0.215	-0.215	0.000	0.000	0.000	0.000
339	A	341	HIS	0	0.068	0.046	27.962	0.588	0.588	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.771	-0.840	32.183	9.049	9.049	0.000	0.000	0.000	0.000
341	A	343	PHE	0	0.041	0.035	31.929	0.406	0.406	0.000	0.000	0.000	0.000
342	A	344	GLN	0	0.012	0.010	32.894	-0.484	-0.484	0.000	0.000	0.000	0.000
343	A	345	HIS	0	0.020	0.006	33.905	0.246	0.246	0.000	0.000	0.000	0.000
344	A	346	SER	0	-0.016	-0.018	35.651	0.180	0.180	0.000	0.000	0.000	0.000
345	A	347	ILE	0	-0.058	-0.019	30.816	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	348	PHE	0	0.007	-0.001	27.658	0.182	0.182	0.000	0.000	0.000	0.000
347	A	349	GLU	-1	-0.843	-0.947	31.233	9.398	9.398	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.067	-0.017	33.236	0.100	0.100	0.000	0.000	0.000	0.000
349	A	351	ASN	0	0.028	-0.003	28.606	-0.106	-0.106	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.905	0.966	28.229	-9.573	-9.573	0.000	0.000	0.000	0.000
351	A	353	ARG	1	0.929	0.961	27.642	-9.196	-9.196	0.000	0.000	0.000	0.000
352	A	354	LEU	0	-0.040	-0.012	25.784	0.238	0.238	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.018	0.002	22.410	0.755	0.755	0.000	0.000	0.000	0.000
354	A	356	VAL	0	0.000	0.013	19.508	-0.513	-0.513	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.039	0.008	21.297	0.444	0.444	0.000	0.000	0.000	0.000
356	A	358	ASP	-1	-0.836	-0.891	21.847	13.244	13.244	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.038	0.000	23.387	-0.261	-0.261	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.849	-0.919	25.140	9.973	9.973	0.000	0.000	0.000	0.000
359	A	361	CYS	0	-0.108	-0.050	28.951	0.043	0.043	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.009	0.000	31.828	-0.254	-0.254	0.000	0.000	0.000	0.000
361	A	363	ASN	0	-0.026	-0.018	35.105	-0.148	-0.148	0.000	0.000	0.000	0.000
362	A	364	GLY	0	0.032	0.016	37.444	-0.047	-0.047	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.928	-0.981	33.075	9.271	9.271	0.000	0.000	0.000	0.000
364	A	366	TYR	0	-0.036	-0.060	28.511	0.102	0.102	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.036	-0.029	26.900	-0.053	-0.053	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.035	-0.030	22.771	0.292	0.292	0.000	0.000	0.000	0.000
367	A	369	PRO	0	-0.013	0.005	20.439	-0.041	-0.041	0.000	0.000	0.000	0.000
368	A	370	THR	0	-0.061	-0.069	21.078	0.540	0.540	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.070	-0.006	16.802	0.381	0.381	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.019	-0.002	12.421	-0.529	-0.529	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.002	-0.009	12.710	0.174	0.174	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.036	-0.053	13.226	-1.651	-1.651	0.000	0.000	0.000	0.000
373	A	375	GLY	0	-0.009	0.010	15.772	-1.276	-1.276	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.007	-0.002	17.688	-0.878	-0.878	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.909	-0.958	14.525	22.579	22.579	0.000	0.000	0.000	0.000
376	A	378	PRO	0	0.005	0.008	17.704	-1.085	-1.085	0.000	0.000	0.000	0.000
377	A	379	SER	0	0.052	0.043	20.018	0.722	0.722	0.000	0.000	0.000	0.000
378	A	380	LYS	1	0.951	0.950	19.597	-15.545	-15.545	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.882	-0.941	23.110	12.247	12.247	0.000	0.000	0.000	0.000
380	A	382	ALA	0	-0.010	0.002	23.607	-0.304	-0.304	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.088	-0.079	18.512	0.345	0.345	0.000	0.000	0.000	0.000
382	A	384	GLY	0	-0.006	0.017	22.545	0.088	0.088	0.000	0.000	0.000	0.000
383	A	385	LEU	0	-0.053	-0.030	25.463	-0.428	-0.428	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.004	0.012	20.590	-0.344	-0.344	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.874	0.950	24.660	-11.260	-11.260	0.000	0.000	0.000	0.000
386	A	388	LYS	1	0.961	0.982	18.671	-16.508	-16.508	0.000	0.000	0.000	0.000
387	A	389	HIS	1	0.784	0.876	22.881	-14.079	-14.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)