FMO DATABASE

FMODB ID: 6NZKZ

Calculation Name: 1B43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B43

Chain ID: A

ChEMBL ID:

UniProt ID: O93634

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5404295.510807
FMO2-HF: Nuclear repulsion	5270845.5316
FMO2-HF: Total energy	-133449.979207
FMO2-MP2: Total energy	-133845.996492

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.522	-31.03	14.168	9.893	-6.554	-0.053

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PRO	0	-0.081	-0.023	2.534	9.795	-6.104	0.821	16.892	-1.814	0.010
4	A	4	ILE	0	-0.004	-0.024	5.382	-1.211	-1.135	-0.001	-0.004	-0.072	0.000
5	A	5	GLY	0	0.018	-0.005	8.079	-0.513	-0.513	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.965	-0.983	10.074	0.941	0.941	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.047	-0.023	11.519	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.067	-0.014	10.651	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.058	0.046	13.787	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.775	0.872	12.346	-0.136	-0.136	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.921	0.963	18.540	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.893	-0.942	20.935	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.087	-0.031	21.027	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.776	-0.882	23.364	-0.135	-0.135	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.003	-0.021	22.695	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.845	-0.927	25.374	-0.155	-0.155	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.051	-0.012	26.180	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.044	-0.022	21.741	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.048	0.037	26.245	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.086	-0.055	29.540	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.868	0.941	25.003	0.156	0.156	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.938	0.990	24.890	0.201	0.201	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.010	-0.014	19.076	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.004	0.007	17.960	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.028	-0.023	16.257	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.788	-0.880	11.077	-1.551	-1.551	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.014	-0.030	13.880	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.061	0.037	10.040	0.122	0.122	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.041	0.020	8.098	0.510	0.510	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.006	-0.008	11.427	0.124	0.124	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.001	0.002	14.846	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.012	-0.029	11.425	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.032	-0.008	10.127	0.292	0.292	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.041	-0.004	14.103	0.127	0.127	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.011	0.005	15.452	0.085	0.085	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.023	0.001	13.972	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.115	-0.092	15.766	0.106	0.106	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.042	0.000	18.360	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.841	0.931	16.942	0.393	0.393	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.015	0.021	23.396	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.918	0.935	25.901	0.123	0.123	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.889	-0.939	27.299	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.033	-0.009	23.383	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.009	0.013	22.282	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.021	0.004	21.260	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.003	-0.010	23.186	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	MET	0	0.005	0.003	25.295	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.729	-0.832	27.986	-0.241	-0.241	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.054	-0.052	31.079	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.841	0.919	32.149	0.193	0.193	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.043	0.030	30.128	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.818	0.900	27.231	0.231	0.231	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.017	0.008	21.300	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.003	-0.006	24.688	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.008	0.004	20.817	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.008	0.005	19.367	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.036	0.020	20.819	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.000	-0.005	24.248	0.022	0.022	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.006	-0.011	21.357	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.007	0.001	19.721	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.063	0.060	22.974	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.004	-0.024	26.097	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.900	0.976	20.457	0.384	0.384	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.007	-0.029	23.655	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.005	0.007	24.624	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.057	-0.030	25.500	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.027	-0.011	20.845	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.026	-0.011	25.470	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.839	-0.901	28.624	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.025	-0.001	27.203	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	-0.010	29.237	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.033	0.005	23.252	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.867	0.940	26.225	0.192	0.192	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.010	0.010	22.919	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.032	0.018	21.367	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.009	-0.016	18.263	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.008	-0.001	15.938	0.066	0.066	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.010	-0.018	15.663	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.762	-0.873	11.569	-1.391	-1.391	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.052	-0.029	14.507	0.087	0.087	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.981	-0.999	15.779	-0.488	-0.488	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.029	-0.022	12.183	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.033	0.012	10.437	0.131	0.131	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.800	-0.930	11.746	-0.591	-0.591	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.025	-0.020	10.288	0.102	0.102	0.000	0.000	0.000	0.000
86	A	86	LYN	0	-0.044	-0.037	9.382	0.087	0.087	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.820	0.984	13.638	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.965	0.967	16.298	0.021	0.021	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.743	-0.917	16.546	-0.233	-0.233	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.055	-0.034	19.008	0.033	0.033	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.886	-0.941	14.987	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.829	0.941	11.990	0.475	0.475	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.905	0.927	17.283	0.208	0.208	0.000	0.000	0.000	0.000
94	A	94	ARG	0	-0.062	-0.001	13.263	-0.089	-0.089	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-1.019	-1.016	19.964	-0.233	-0.233	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.054	0.034	21.592	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.919	0.974	17.990	0.383	0.383	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.844	-0.950	20.512	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.997	-0.993	18.631	-0.223	-0.223	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.090	-0.056	17.803	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.882	-0.956	19.129	-0.371	-0.371	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.866	-0.923	21.908	-0.255	-0.255	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.941	0.968	18.915	0.230	0.230	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.017	-0.006	15.001	0.038	0.038	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.954	0.974	18.290	0.329	0.329	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.929	-0.957	21.410	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.039	-0.019	16.855	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.085	-0.033	17.286	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.956	-0.997	19.608	-0.247	-0.247	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.859	0.972	22.163	0.246	0.246	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.025	-0.007	20.755	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.880	-0.935	14.300	-0.535	-0.535	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.045	0.016	12.278	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.918	-0.974	8.672	-1.427	-1.427	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.921	-0.969	11.048	-0.401	-0.401	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.019	13.432	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.932	0.974	7.321	1.811	1.811	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.900	0.962	8.895	0.125	0.125	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.050	-0.047	10.341	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.016	0.021	12.740	0.054	0.054	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.041	-0.027	6.205	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.972	0.979	10.049	0.511	0.511	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.025	0.017	12.564	0.168	0.168	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.085	0.042	12.644	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.858	0.941	14.836	0.421	0.421	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.113	0.071	15.886	0.038	0.038	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.038	0.000	13.516	0.038	0.038	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.875	-0.954	17.454	-0.419	-0.419	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.069	0.037	20.197	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.027	-0.003	17.214	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.004	-0.015	15.843	0.017	0.017	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.908	-0.946	19.951	-0.323	-0.323	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.872	-0.944	23.508	-0.343	-0.343	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.078	-0.051	20.614	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.867	0.926	20.856	0.517	0.517	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.998	1.021	24.017	0.286	0.286	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.015	-0.009	25.229	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.026	-0.028	21.561	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.939	-0.959	26.210	-0.257	-0.257	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.023	0.001	28.833	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.078	-0.007	27.217	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.023	0.028	30.427	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.077	-0.044	24.631	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.029	-0.006	25.219	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.040	0.014	22.152	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.039	-0.035	20.029	0.041	0.041	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.041	-0.020	18.132	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.000	-0.002	16.060	0.060	0.060	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.003	0.014	18.134	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.059	0.040	13.889	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.789	-0.877	9.086	-1.604	-1.604	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.037	-0.005	11.882	0.166	0.166	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.809	-0.921	7.965	-1.712	-1.712	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.012	0.001	11.080	0.180	0.180	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.001	-0.011	12.959	0.147	0.147	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.005	-0.020	14.211	0.096	0.096	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.005	-0.009	13.641	0.080	0.080	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.015	-0.021	15.662	0.087	0.087	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.021	0.009	18.516	0.037	0.037	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.023	-0.013	18.546	0.039	0.039	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.042	-0.027	19.429	0.041	0.041	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.796	0.889	21.190	0.239	0.239	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.022	0.020	23.419	0.020	0.020	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.099	-0.031	23.595	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.016	-0.022	20.077	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.030	-0.012	22.364	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.004	-0.013	18.330	0.028	0.028	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.087	0.070	14.323	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.011	-0.019	15.171	0.073	0.073	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.041	0.031	9.335	-0.078	-0.078	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.039	-0.030	9.363	0.315	0.315	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.856	-0.912	5.474	-4.883	-4.883	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.017	-0.037	6.123	0.886	0.886	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.811	-0.903	4.585	-4.423	-4.387	-0.001	-0.050	0.015	0.000
175	A	175	SER	0	0.035	0.016	7.162	0.479	0.479	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.013	-0.013	10.249	0.210	0.210	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.002	5.900	0.201	0.201	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.031	0.016	8.438	0.154	0.154	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.054	-0.028	12.332	0.018	0.018	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.006	0.003	14.134	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.037	-0.008	15.841	0.048	0.048	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.878	0.936	18.026	0.203	0.203	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.012	0.027	11.272	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.016	-0.018	15.585	0.081	0.081	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.861	0.932	10.091	0.448	0.448	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.014	-0.018	14.210	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.015	0.007	15.982	0.033	0.033	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.005	-0.003	14.754	0.056	0.056	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.021	-0.008	14.258	0.020	0.020	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.029	0.012	18.041	0.040	0.040	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.037	0.011	20.653	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.948	0.979	22.687	0.096	0.096	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.977	0.992	17.529	0.321	0.321	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.892	0.965	23.396	0.100	0.100	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.040	0.012	19.413	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.056	0.017	19.701	0.021	0.021	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.007	0.000	22.612	0.017	0.017	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.957	0.988	20.688	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.012	-0.013	25.472	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.043	0.024	22.812	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.048	-0.024	24.396	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.004	19.144	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.921	-0.973	22.542	-0.136	-0.136	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.027	0.008	16.478	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.906	0.928	20.126	0.104	0.104	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.017	-0.012	18.929	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.798	-0.889	15.254	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.036	-0.015	17.886	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.047	0.021	13.204	0.057	0.057	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.001	-0.003	17.131	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.058	0.029	14.271	0.059	0.059	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.933	-0.975	17.089	0.070	0.070	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.901	-0.967	20.419	0.057	0.057	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.035	0.020	14.000	0.038	0.038	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.041	-0.015	15.444	0.069	0.069	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.980	0.987	18.184	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.970	-0.986	19.410	0.253	0.253	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.030	-0.013	14.127	0.036	0.036	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.874	0.939	18.482	-0.276	-0.276	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.043	-0.012	14.695	0.034	0.034	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.067	0.029	18.015	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.892	0.951	13.611	0.097	0.097	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.855	-0.912	13.846	0.307	0.307	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.882	0.933	14.247	-0.351	-0.351	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.011	0.006	10.592	0.126	0.126	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.018	0.018	9.604	0.253	0.253	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.811	-0.910	9.410	0.772	0.772	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.035	-0.020	9.643	0.137	0.137	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.019	-0.002	5.750	0.317	0.317	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.005	0.018	6.010	1.065	1.065	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.049	-0.020	7.960	0.052	0.052	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.019	-0.005	6.432	-0.211	-0.211	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.000	0.002	5.466	-0.236	-0.236	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.016	-0.031	1.911	4.491	3.582	5.100	-3.290	-0.901	-0.013
235	A	235	ASP	-1	-0.795	-0.912	2.314	-17.728	-18.533	8.204	-3.647	-3.752	-0.049
236	A	236	TYR	0	-0.070	-0.051	3.445	0.457	0.450	0.045	-0.008	-0.030	-0.001
237	A	237	ASN	0	-0.052	-0.028	6.013	0.243	0.243	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.049	0.044	4.901	0.836	0.836	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.048	-0.029	5.547	-0.445	-0.445	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.025	0.016	7.536	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.095	-0.029	8.660	-0.519	-0.519	0.000	0.000	0.000	0.000
242	A	242	LYS	1	1.012	0.982	12.326	-0.594	-0.594	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.011	-0.014	13.938	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.049	-0.005	12.520	-0.166	-0.166	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.054	0.032	11.899	0.260	0.260	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.101	0.046	9.421	-0.105	-0.105	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.967	0.992	12.506	-0.669	-0.669	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.912	0.959	15.847	-0.707	-0.707	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.036	0.005	11.900	-0.101	-0.101	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	-0.002	13.870	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.950	-0.986	15.551	0.482	0.482	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.032	-0.017	16.065	-0.085	-0.085	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.067	0.033	13.718	-0.083	-0.083	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.866	0.942	17.035	-0.555	-0.555	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.022	0.008	20.045	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.023	-0.006	19.766	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.942	0.963	20.812	-0.200	-0.200	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.813	-0.896	19.770	0.353	0.353	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.011	-0.001	15.867	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.057	0.028	12.623	0.040	0.040	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.029	0.047	16.393	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.820	0.912	18.471	-0.542	-0.542	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.023	-0.040	15.393	0.016	0.016	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.103	0.042	16.709	0.030	0.030	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.929	0.974	18.071	-0.273	-0.273	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.032	-0.010	19.300	-0.066	-0.066	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.082	-0.045	14.788	0.066	0.066	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.848	-0.917	16.414	0.202	0.202	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.049	-0.018	11.148	-0.064	-0.064	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.821	-0.911	14.409	0.293	0.293	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.023	-0.028	11.556	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.069	-0.078	12.978	0.048	0.048	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.057	0.051	14.996	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.007	0.002	8.289	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.774	0.858	11.232	-0.413	-0.413	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.947	-0.974	12.599	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.016	0.017	9.519	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.019	-0.009	5.569	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.067	-0.050	11.670	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.082	-0.049	15.146	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.041	0.054	13.497	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.009	-0.004	15.097	0.025	0.025	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.005	0.010	16.742	-0.067	-0.067	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.014	0.000	19.077	0.044	0.044	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.778	-0.854	22.237	-0.223	-0.223	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.055	-0.026	24.813	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.011	-0.014	22.973	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.027	-0.016	26.091	0.024	0.024	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.029	-0.018	24.107	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.008	-0.005	27.959	0.019	0.019	0.000	0.000	0.000	0.000
291	A	291	TRP	0	-0.020	-0.019	25.704	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.911	0.954	30.939	0.232	0.232	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.912	-0.960	33.318	-0.167	-0.167	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.046	-0.010	33.327	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.838	-0.933	34.551	-0.168	-0.168	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.929	-0.994	35.893	-0.160	-0.160	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.881	-0.943	37.586	-0.148	-0.148	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.005	0.012	35.846	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.053	-0.041	32.111	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.003	-0.004	33.982	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.964	1.008	36.571	0.178	0.178	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.018	-0.015	27.689	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.024	-0.028	28.634	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	CYS	0	-0.091	-0.027	32.210	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.846	-0.910	35.429	-0.160	-0.160	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.958	-0.992	33.670	-0.212	-0.212	0.000	0.000	0.000	0.000
307	A	307	HIS	1	0.781	0.880	28.943	0.271	0.271	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.751	-0.848	31.514	-0.200	-0.200	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.019	-0.007	27.044	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.004	-0.002	32.994	0.012	0.012	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.818	-0.946	35.467	-0.148	-0.148	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.976	-0.971	38.072	-0.129	-0.129	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.927	0.949	32.559	0.167	0.167	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.032	0.010	32.314	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	315	LYS	1	1.007	1.011	34.460	0.139	0.139	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.006	-0.009	35.288	0.007	0.007	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.059	-0.032	32.991	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.078	0.029	33.688	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.890	-0.943	35.516	-0.138	-0.138	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.771	0.882	30.251	0.201	0.201	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.006	0.015	30.637	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.981	0.989	33.458	0.145	0.145	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.915	0.966	36.710	0.131	0.131	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.007	0.003	32.150	0.008	0.008	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.009	0.010	32.553	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.934	0.967	34.586	0.120	0.120	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.035	-0.030	35.625	0.010	0.010	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.023	-0.001	33.436	0.006	0.006	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.997	0.984	34.401	0.150	0.150	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.013	0.027	36.969	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.044	-0.029	34.326	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.092	-0.049	34.147	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.008	0.007	36.776	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.934	-0.950	40.535	-0.087	-0.087	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.018	-0.022	42.027	0.003	0.003	0.000	0.000	0.000	0.000
336	A	336	TRP	0	0.008	-0.001	44.615	0.006	0.006	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.008	0.012	45.645	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.958	0.978	41.551	0.095	0.095	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.976	0.997	44.876	0.093	0.093	0.000	0.000	0.000	0.000

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