FMO DATABASE

FMODB ID: 53GZZ

Calculation Name: 4XL5-C-Xray372

Preferred Name:

Target Type:

Ligand Name: {2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CRO

PDB ID: 4XL5

Chain ID: C

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-03-14

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2771951.177282
FMO2-HF: Nuclear repulsion	2680402.93558
FMO2-HF: Total energy	-91548.241702
FMO2-MP2: Total energy	-91821.418406

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(C:15:LYS)

Summations of interaction energy for fragment #1(C:15: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.
-123.973	-117.078	14.026	-8.515	-12.407	-0.087

Interaction energy analysis for fragmet #1(C:15:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.930

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	C	17	GLU	-1	-0.903	-0.954	2.405	-50.151	-45.798	0.980	-2.262	-3.071	-0.010
4	C	18	MET	0	0.042	0.034	2.332	-17.593	-17.817	11.660	-5.018	-6.418	-0.066
5	C	19	TYR	0	-0.010	-0.013	2.327	-2.657	-0.262	1.371	-1.139	-2.627	-0.010
6	C	20	ILE	0	0.049	0.030	5.893	4.399	4.399	0.000	0.000	0.000	0.000
7	C	21	LYS	1	0.911	0.958	7.013	32.697	32.697	0.000	0.000	0.000	0.000
8	C	22	ASN	0	-0.052	-0.041	6.526	3.811	3.811	0.000	0.000	0.000	0.000
9	C	23	LEU	0	0.005	0.010	9.286	1.933	1.933	0.000	0.000	0.000	0.000
10	C	24	GLN	0	-0.055	-0.031	11.808	0.959	0.959	0.000	0.000	0.000	0.000
11	C	25	ASP	-1	-0.943	-0.967	12.055	-23.800	-23.800	0.000	0.000	0.000	0.000
12	C	26	ASP	-1	-0.836	-0.906	14.062	-15.846	-15.846	0.000	0.000	0.000	0.000
13	C	27	SER	0	-0.042	-0.024	15.281	1.130	1.130	0.000	0.000	0.000	0.000
14	C	28	PRO	0	0.111	0.044	15.363	-1.363	-1.363	0.000	0.000	0.000	0.000
15	C	29	PRO	0	0.029	0.015	15.470	-0.816	-0.816	0.000	0.000	0.000	0.000
16	C	30	VAL	0	-0.049	-0.015	10.101	-1.489	-1.489	0.000	0.000	0.000	0.000
17	C	31	ARG	1	0.794	0.870	11.027	15.123	15.123	0.000	0.000	0.000	0.000
18	C	32	VAL	0	0.001	0.006	12.543	-0.638	-0.638	0.000	0.000	0.000	0.000
19	C	33	TYR	0	-0.021	-0.032	9.818	-0.277	-0.277	0.000	0.000	0.000	0.000
20	C	34	ALA	0	-0.048	-0.013	7.838	-2.600	-2.600	0.000	0.000	0.000	0.000
21	C	35	ALA	0	0.055	0.024	8.407	-1.057	-1.057	0.000	0.000	0.000	0.000
22	C	36	PHE	0	0.012	-0.003	10.760	0.036	0.036	0.000	0.000	0.000	0.000
23	C	37	ALA	0	-0.064	-0.029	5.565	0.330	0.330	0.000	0.000	0.000	0.000
24	C	38	LEU	0	-0.017	-0.015	5.814	-1.043	-1.043	0.000	0.000	0.000	0.000
25	C	39	GLY	0	0.039	0.029	7.822	1.034	1.034	0.000	0.000	0.000	0.000
26	C	40	LYS	1	0.872	0.942	8.429	23.381	23.381	0.000	0.000	0.000	0.000
27	C	41	ILE	0	-0.074	-0.046	3.411	-0.897	-0.526	0.015	-0.096	-0.291	-0.001
28	C	42	GLY	0	0.062	0.041	7.818	0.830	0.830	0.000	0.000	0.000	0.000
29	C	43	ASP	-1	-0.847	-0.901	7.792	-22.575	-22.575	0.000	0.000	0.000	0.000
30	C	44	GLU	-1	-0.763	-0.877	9.820	-16.883	-16.883	0.000	0.000	0.000	0.000
31	C	45	ARG	1	0.832	0.897	6.680	24.216	24.216	0.000	0.000	0.000	0.000
32	C	46	ALA	0	-0.008	-0.010	9.376	-0.069	-0.069	0.000	0.000	0.000	0.000
33	C	47	VAL	0	0.040	0.024	11.250	0.324	0.324	0.000	0.000	0.000	0.000
34	C	48	GLU	-1	-0.812	-0.912	14.769	-13.955	-13.955	0.000	0.000	0.000	0.000
35	C	49	PRO	0	-0.033	-0.016	11.257	0.744	0.744	0.000	0.000	0.000	0.000
36	C	50	LEU	0	0.027	0.018	11.502	0.080	0.080	0.000	0.000	0.000	0.000
37	C	51	ILE	0	0.048	0.020	14.931	0.779	0.779	0.000	0.000	0.000	0.000
38	C	52	LYS	1	0.748	0.878	17.182	15.678	15.678	0.000	0.000	0.000	0.000
39	C	53	ALA	0	0.047	0.021	15.584	0.611	0.611	0.000	0.000	0.000	0.000
40	C	54	LEU	0	0.003	0.020	17.667	0.387	0.387	0.000	0.000	0.000	0.000
41	C	55	LYS	1	0.881	0.932	20.293	12.304	12.304	0.000	0.000	0.000	0.000
42	C	56	ASP	-1	-0.783	-0.852	18.440	-15.794	-15.794	0.000	0.000	0.000	0.000
43	C	57	GLU	-1	-0.888	-0.950	21.252	-12.803	-12.803	0.000	0.000	0.000	0.000
44	C	58	ASP	-1	-0.850	-0.900	20.242	-14.524	-14.524	0.000	0.000	0.000	0.000
45	C	59	ALA	0	0.055	0.019	21.236	-0.398	-0.398	0.000	0.000	0.000	0.000
46	C	60	SER	0	-0.015	-0.037	18.993	0.015	0.015	0.000	0.000	0.000	0.000
47	C	61	VAL	0	-0.079	-0.036	15.840	-0.752	-0.752	0.000	0.000	0.000	0.000
48	C	62	ARG	1	0.743	0.855	17.376	11.710	11.710	0.000	0.000	0.000	0.000
49	C	63	TYR	0	-0.002	0.006	18.936	-0.188	-0.188	0.000	0.000	0.000	0.000
50	C	64	ALA	0	0.005	-0.006	14.287	-0.066	-0.066	0.000	0.000	0.000	0.000
51	C	65	ALA	0	-0.020	-0.013	14.893	-0.721	-0.721	0.000	0.000	0.000	0.000
52	C	66	ALA	0	0.016	-0.001	15.941	-0.057	-0.057	0.000	0.000	0.000	0.000
53	C	67	THR	0	-0.021	-0.017	16.027	0.351	0.351	0.000	0.000	0.000	0.000
54	C	68	ALA	0	-0.072	-0.034	12.340	0.051	0.051	0.000	0.000	0.000	0.000
55	C	69	LEU	0	-0.022	-0.024	14.206	-0.053	-0.053	0.000	0.000	0.000	0.000
56	C	70	GLY	0	0.029	0.028	16.541	0.442	0.442	0.000	0.000	0.000	0.000
57	C	71	GLN	0	-0.071	-0.042	13.585	-0.887	-0.887	0.000	0.000	0.000	0.000
58	C	72	ILE	0	-0.089	-0.030	11.219	-0.122	-0.122	0.000	0.000	0.000	0.000
59	C	73	GLY	0	0.032	0.025	14.913	0.254	0.254	0.000	0.000	0.000	0.000
60	C	74	ASP	-1	-0.856	-0.916	17.187	-13.705	-13.705	0.000	0.000	0.000	0.000
61	C	75	GLU	-1	-0.843	-0.935	19.190	-11.285	-11.285	0.000	0.000	0.000	0.000
62	C	76	ARG	1	0.791	0.868	16.488	14.953	14.953	0.000	0.000	0.000	0.000
63	C	77	ALA	0	-0.058	-0.030	19.137	0.046	0.046	0.000	0.000	0.000	0.000
64	C	78	VAL	0	0.029	0.026	21.243	0.099	0.099	0.000	0.000	0.000	0.000
65	C	79	GLU	-1	-0.836	-0.921	24.660	-9.802	-9.802	0.000	0.000	0.000	0.000
66	C	80	PRO	0	-0.073	-0.050	22.230	0.175	0.175	0.000	0.000	0.000	0.000
67	C	81	LEU	0	0.042	0.020	20.435	0.082	0.082	0.000	0.000	0.000	0.000
68	C	82	ILE	0	0.055	0.031	24.217	0.276	0.276	0.000	0.000	0.000	0.000
69	C	83	LYS	1	0.853	0.933	26.940	10.700	10.700	0.000	0.000	0.000	0.000
70	C	84	ALA	0	-0.006	0.000	24.164	0.269	0.269	0.000	0.000	0.000	0.000
71	C	85	LEU	0	0.044	0.030	26.230	0.080	0.080	0.000	0.000	0.000	0.000
72	C	86	LYS	1	0.849	0.915	28.944	9.223	9.223	0.000	0.000	0.000	0.000
73	C	87	ASP	-1	-0.823	-0.878	25.900	-11.378	-11.378	0.000	0.000	0.000	0.000
74	C	88	GLU	-1	-0.884	-0.938	28.745	-10.188	-10.188	0.000	0.000	0.000	0.000
75	C	89	ASP	-1	-0.830	-0.913	26.274	-11.368	-11.368	0.000	0.000	0.000	0.000
76	C	90	GLY	0	0.071	0.025	27.870	-0.084	-0.084	0.000	0.000	0.000	0.000
77	C	91	TYR	0	0.012	0.008	24.259	0.018	0.018	0.000	0.000	0.000	0.000
78	C	92	VAL	0	-0.048	-0.022	22.635	-0.346	-0.346	0.000	0.000	0.000	0.000
79	C	93	ARG	1	0.768	0.871	24.298	9.428	9.428	0.000	0.000	0.000	0.000
80	C	94	THR	0	-0.031	-0.029	25.431	0.225	0.225	0.000	0.000	0.000	0.000
81	C	95	ALA	0	-0.013	-0.009	20.811	-0.020	-0.020	0.000	0.000	0.000	0.000
82	C	96	ALA	0	-0.050	-0.016	22.374	-0.251	-0.251	0.000	0.000	0.000	0.000
83	C	97	ALA	0	0.016	-0.009	24.092	0.069	0.069	0.000	0.000	0.000	0.000
84	C	98	GLU	-1	-0.886	-0.922	22.198	-12.244	-12.244	0.000	0.000	0.000	0.000
85	C	99	ALA	0	-0.004	-0.005	20.625	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	100	LEU	0	-0.027	-0.021	21.990	-0.012	-0.012	0.000	0.000	0.000	0.000
87	C	101	GLY	0	0.023	0.019	24.979	0.245	0.245	0.000	0.000	0.000	0.000
88	C	102	GLN	0	-0.066	-0.034	20.041	-0.325	-0.325	0.000	0.000	0.000	0.000
89	C	103	ILE	0	-0.065	-0.026	20.387	0.018	0.018	0.000	0.000	0.000	0.000
90	C	104	GLY	0	0.026	0.019	23.026	0.127	0.127	0.000	0.000	0.000	0.000
91	C	105	ASP	-1	-0.817	-0.886	26.005	-9.927	-9.927	0.000	0.000	0.000	0.000
92	C	106	GLU	-1	-0.812	-0.909	27.805	-8.569	-8.569	0.000	0.000	0.000	0.000
93	C	107	ARG	1	0.785	0.864	26.127	10.669	10.669	0.000	0.000	0.000	0.000
94	C	108	ALA	0	-0.050	-0.023	28.172	0.095	0.095	0.000	0.000	0.000	0.000
95	C	109	VAL	0	0.007	0.011	30.266	0.084	0.084	0.000	0.000	0.000	0.000
96	C	110	GLU	-1	-0.823	-0.917	33.535	-7.639	-7.639	0.000	0.000	0.000	0.000
97	C	111	PRO	0	-0.083	-0.057	31.515	0.143	0.143	0.000	0.000	0.000	0.000
98	C	112	LEU	0	0.048	0.026	28.796	0.021	0.021	0.000	0.000	0.000	0.000
99	C	113	ILE	0	0.031	0.016	32.872	0.145	0.145	0.000	0.000	0.000	0.000
100	C	114	LYS	1	0.866	0.930	35.883	8.162	8.162	0.000	0.000	0.000	0.000
101	C	115	ALA	0	0.031	0.030	32.690	0.137	0.137	0.000	0.000	0.000	0.000
102	C	116	LEU	0	0.011	0.014	34.666	0.012	0.012	0.000	0.000	0.000	0.000
103	C	117	LYS	1	0.850	0.917	37.011	7.279	7.279	0.000	0.000	0.000	0.000
104	C	118	ASP	-1	-0.787	-0.861	33.468	-8.931	-8.931	0.000	0.000	0.000	0.000
105	C	119	GLU	-1	-0.937	-0.970	36.515	-7.806	-7.806	0.000	0.000	0.000	0.000
106	C	120	ASP	-1	-0.863	-0.935	32.106	-9.290	-9.290	0.000	0.000	0.000	0.000
107	C	121	PRO	0	0.034	-0.006	34.683	-0.076	-0.076	0.000	0.000	0.000	0.000
108	C	122	TRP	0	0.022	0.008	28.175	0.164	0.164	0.000	0.000	0.000	0.000
109	C	123	VAL	0	-0.014	0.014	29.791	-0.234	-0.234	0.000	0.000	0.000	0.000
110	C	124	ARG	1	0.758	0.866	31.704	7.810	7.810	0.000	0.000	0.000	0.000
111	C	125	LEU	0	-0.050	-0.016	31.271	0.052	0.052	0.000	0.000	0.000	0.000
112	C	126	THR	0	-0.014	-0.027	26.891	-0.095	-0.095	0.000	0.000	0.000	0.000
113	C	127	ALA	0	-0.004	0.011	29.820	-0.162	-0.162	0.000	0.000	0.000	0.000
114	C	128	ALA	0	0.011	-0.002	31.648	0.067	0.067	0.000	0.000	0.000	0.000
115	C	129	ARG	1	0.735	0.829	25.222	11.002	11.002	0.000	0.000	0.000	0.000
116	C	130	ALA	0	0.001	0.007	28.174	0.021	0.021	0.000	0.000	0.000	0.000
117	C	131	LEU	0	-0.024	-0.021	29.562	0.050	0.050	0.000	0.000	0.000	0.000
118	C	132	GLY	0	0.000	-0.010	32.909	0.162	0.162	0.000	0.000	0.000	0.000
119	C	133	GLU	-1	-0.925	-0.949	26.908	-10.702	-10.702	0.000	0.000	0.000	0.000
120	C	134	ILE	0	-0.036	-0.003	28.725	0.017	0.017	0.000	0.000	0.000	0.000
121	C	135	GLY	0	0.015	0.012	30.911	0.084	0.084	0.000	0.000	0.000	0.000
122	C	136	ASP	-1	-0.811	-0.889	34.310	-7.848	-7.848	0.000	0.000	0.000	0.000
123	C	137	GLU	-1	-0.805	-0.902	36.061	-6.966	-6.966	0.000	0.000	0.000	0.000
124	C	138	ARG	1	0.760	0.836	35.727	8.179	8.179	0.000	0.000	0.000	0.000
125	C	139	ALA	0	-0.013	0.004	36.583	0.083	0.083	0.000	0.000	0.000	0.000
126	C	140	VAL	0	-0.025	-0.007	38.695	0.062	0.062	0.000	0.000	0.000	0.000
127	C	141	GLU	-1	-0.842	-0.939	41.623	-6.404	-6.404	0.000	0.000	0.000	0.000
128	C	142	PRO	0	-0.046	-0.027	39.940	0.101	0.101	0.000	0.000	0.000	0.000
129	C	143	LEU	0	0.042	0.031	36.429	0.018	0.018	0.000	0.000	0.000	0.000
130	C	144	ILE	0	0.005	-0.008	40.589	0.052	0.052	0.000	0.000	0.000	0.000
131	C	145	LYS	1	0.813	0.911	43.894	6.738	6.738	0.000	0.000	0.000	0.000
132	C	146	ALA	0	0.037	0.028	39.801	0.064	0.064	0.000	0.000	0.000	0.000
133	C	147	LEU	0	-0.021	0.002	41.896	-0.015	-0.015	0.000	0.000	0.000	0.000
134	C	148	LYS	1	0.843	0.908	43.817	6.384	6.384	0.000	0.000	0.000	0.000
135	C	149	ASP	-1	-0.788	-0.856	40.586	-7.464	-7.464	0.000	0.000	0.000	0.000
136	C	150	GLU	-1	-0.877	-0.940	43.498	-6.520	-6.520	0.000	0.000	0.000	0.000
137	C	151	ASP	-1	-0.873	-0.948	38.393	-7.981	-7.981	0.000	0.000	0.000	0.000
138	C	152	PRO	0	0.043	0.016	40.954	-0.027	-0.027	0.000	0.000	0.000	0.000
139	C	153	TRP	0	-0.022	-0.018	35.823	-0.083	-0.083	0.000	0.000	0.000	0.000
140	C	154	VAL	0	0.004	0.007	36.430	-0.131	-0.131	0.000	0.000	0.000	0.000
141	C	155	ARG	1	0.748	0.875	37.841	6.796	6.796	0.000	0.000	0.000	0.000
142	C	156	LEU	0	-0.042	-0.018	36.394	0.007	0.007	0.000	0.000	0.000	0.000
143	C	157	THR	0	-0.054	-0.042	33.119	-0.097	-0.097	0.000	0.000	0.000	0.000
144	C	158	ALA	0	0.018	0.017	36.237	-0.105	-0.105	0.000	0.000	0.000	0.000
145	C	159	ALA	0	0.014	-0.002	38.483	0.056	0.056	0.000	0.000	0.000	0.000
146	C	160	ARG	1	0.877	0.941	33.806	8.681	8.681	0.000	0.000	0.000	0.000
147	C	161	ALA	0	0.042	0.020	35.043	-0.024	-0.024	0.000	0.000	0.000	0.000
148	C	162	LEU	0	-0.013	-0.007	36.286	0.054	0.054	0.000	0.000	0.000	0.000
149	C	163	GLY	0	-0.011	-0.007	39.527	0.105	0.105	0.000	0.000	0.000	0.000
150	C	164	GLN	0	-0.087	-0.044	31.597	0.083	0.083	0.000	0.000	0.000	0.000
151	C	165	ILE	0	-0.027	0.005	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	166	GLY	0	-0.003	0.001	38.067	0.074	0.074	0.000	0.000	0.000	0.000
153	C	167	ASP	-1	-0.753	-0.840	41.208	-6.593	-6.593	0.000	0.000	0.000	0.000
154	C	168	GLU	-1	-0.860	-0.950	43.621	-6.494	-6.494	0.000	0.000	0.000	0.000
155	C	169	ARG	1	0.684	0.789	43.810	6.862	6.862	0.000	0.000	0.000	0.000
156	C	170	ALA	0	0.008	0.007	44.105	0.085	0.085	0.000	0.000	0.000	0.000
157	C	171	VAL	0	-0.005	0.003	46.174	0.029	0.029	0.000	0.000	0.000	0.000
158	C	172	GLU	-1	-0.837	-0.936	48.535	-5.658	-5.658	0.000	0.000	0.000	0.000
159	C	173	PRO	0	0.008	0.001	47.132	0.070	0.070	0.000	0.000	0.000	0.000
160	C	174	LEU	0	0.058	0.035	43.098	-0.008	-0.008	0.000	0.000	0.000	0.000
161	C	175	ILE	0	-0.036	-0.019	47.267	0.018	0.018	0.000	0.000	0.000	0.000
162	C	176	LYS	1	0.759	0.878	50.624	5.850	5.850	0.000	0.000	0.000	0.000
163	C	177	ALA	0	0.083	0.048	45.859	0.045	0.045	0.000	0.000	0.000	0.000
164	C	178	LEU	0	-0.014	0.009	47.752	-0.057	-0.057	0.000	0.000	0.000	0.000
165	C	179	LYS	1	0.854	0.907	49.161	5.697	5.697	0.000	0.000	0.000	0.000
166	C	180	ASP	-1	-0.796	-0.866	46.714	-6.587	-6.587	0.000	0.000	0.000	0.000
167	C	181	GLU	-1	-0.865	-0.934	48.124	-6.339	-6.339	0.000	0.000	0.000	0.000
168	C	182	ASP	-1	-0.817	-0.902	43.337	-7.181	-7.181	0.000	0.000	0.000	0.000
169	C	183	ALA	0	0.039	0.003	45.169	-0.024	-0.024	0.000	0.000	0.000	0.000
170	C	184	SER	0	-0.073	-0.050	40.058	-0.075	-0.075	0.000	0.000	0.000	0.000
171	C	185	VAL	0	0.012	0.023	41.448	-0.131	-0.131	0.000	0.000	0.000	0.000
172	C	186	ARG	1	0.735	0.853	43.075	6.253	6.253	0.000	0.000	0.000	0.000
173	C	187	LYS	1	0.889	0.939	40.219	7.424	7.424	0.000	0.000	0.000	0.000
174	C	188	ALA	0	-0.013	-0.011	39.415	-0.028	-0.028	0.000	0.000	0.000	0.000
175	C	189	ALA	0	0.024	0.014	40.963	-0.023	-0.023	0.000	0.000	0.000	0.000
176	C	190	ALA	0	-0.008	-0.013	44.045	0.071	0.071	0.000	0.000	0.000	0.000
177	C	191	VAL	0	-0.065	-0.039	38.581	0.035	0.035	0.000	0.000	0.000	0.000
178	C	192	ALA	0	0.046	0.034	40.896	0.005	0.005	0.000	0.000	0.000	0.000
179	C	193	LEU	0	-0.012	-0.005	41.855	0.080	0.080	0.000	0.000	0.000	0.000
180	C	194	GLY	0	-0.042	-0.025	44.317	0.095	0.095	0.000	0.000	0.000	0.000
181	C	195	GLN	0	-0.099	-0.051	36.531	0.060	0.060	0.000	0.000	0.000	0.000
182	C	196	ILE	0	0.027	0.024	41.820	0.014	0.014	0.000	0.000	0.000	0.000
183	C	197	GLY	0	0.011	0.018	44.009	0.057	0.057	0.000	0.000	0.000	0.000
184	C	198	ASP	-1	-0.769	-0.862	46.795	-5.802	-5.802	0.000	0.000	0.000	0.000
185	C	199	GLU	-1	-0.827	-0.942	49.666	-5.592	-5.592	0.000	0.000	0.000	0.000
186	C	200	ARG	1	0.794	0.887	51.432	5.944	5.944	0.000	0.000	0.000	0.000
187	C	201	ALA	0	0.020	0.011	49.798	0.060	0.060	0.000	0.000	0.000	0.000
188	C	202	VAL	0	-0.005	0.003	51.757	0.001	0.001	0.000	0.000	0.000	0.000
189	C	203	GLU	-1	-0.855	-0.940	53.832	-5.250	-5.250	0.000	0.000	0.000	0.000
190	C	204	PRO	0	-0.019	-0.016	52.586	0.028	0.028	0.000	0.000	0.000	0.000
191	C	205	LEU	0	0.027	0.022	47.987	-0.031	-0.031	0.000	0.000	0.000	0.000
192	C	206	ILE	0	0.023	0.004	52.012	-0.027	-0.027	0.000	0.000	0.000	0.000
193	C	207	LYS	1	0.824	0.912	54.980	5.354	5.354	0.000	0.000	0.000	0.000
194	C	208	ALA	0	0.071	0.056	50.258	0.022	0.022	0.000	0.000	0.000	0.000
195	C	209	LEU	0	-0.020	-0.002	51.030	-0.077	-0.077	0.000	0.000	0.000	0.000
196	C	210	LYS	1	0.763	0.868	53.068	5.448	5.448	0.000	0.000	0.000	0.000
197	C	211	ASP	-1	-0.764	-0.840	50.225	-6.167	-6.167	0.000	0.000	0.000	0.000
198	C	212	GLU	-1	-0.802	-0.896	51.215	-5.989	-5.989	0.000	0.000	0.000	0.000
199	C	213	ASP	-1	-0.779	-0.886	45.725	-6.896	-6.896	0.000	0.000	0.000	0.000
200	C	214	GLU	-1	-0.915	-0.964	45.922	-6.691	-6.691	0.000	0.000	0.000	0.000
201	C	215	TYR	0	-0.093	-0.065	42.479	-0.121	-0.121	0.000	0.000	0.000	0.000
202	C	216	VAL	0	-0.017	-0.006	44.750	-0.065	-0.065	0.000	0.000	0.000	0.000
203	C	217	ARG	1	0.803	0.912	46.417	6.118	6.118	0.000	0.000	0.000	0.000
204	C	218	GLN	0	-0.015	-0.011	43.699	-0.109	-0.109	0.000	0.000	0.000	0.000
205	C	219	ARG	1	0.912	0.948	38.990	7.477	7.477	0.000	0.000	0.000	0.000
206	C	220	ALA	0	0.066	0.049	44.533	-0.007	-0.007	0.000	0.000	0.000	0.000
207	C	221	ALA	0	-0.016	-0.013	47.850	0.082	0.082	0.000	0.000	0.000	0.000
208	C	222	SER	0	-0.066	-0.036	43.673	-0.013	-0.013	0.000	0.000	0.000	0.000
209	C	223	ALA	0	0.007	0.011	45.196	-0.026	-0.026	0.000	0.000	0.000	0.000
210	C	224	LEU	0	-0.013	-0.006	46.035	0.059	0.059	0.000	0.000	0.000	0.000
211	C	225	GLY	0	-0.027	-0.021	47.813	0.074	0.074	0.000	0.000	0.000	0.000
212	C	226	LYS	1	0.908	0.956	40.232	7.380	7.380	0.000	0.000	0.000	0.000
213	C	227	ILE	0	-0.001	0.015	46.083	0.022	0.022	0.000	0.000	0.000	0.000
214	C	228	GLY	0	-0.017	0.006	48.795	0.050	0.050	0.000	0.000	0.000	0.000
215	C	229	GLY	0	0.077	0.026	51.268	0.057	0.057	0.000	0.000	0.000	0.000
216	C	230	GLU	-1	-0.955	-0.988	54.192	-5.131	-5.131	0.000	0.000	0.000	0.000
217	C	231	ARG	1	0.905	0.948	56.069	5.487	5.487	0.000	0.000	0.000	0.000
218	C	232	VAL	0	-0.001	0.017	52.076	0.063	0.063	0.000	0.000	0.000	0.000
219	C	233	ARG	1	0.855	0.909	55.501	5.111	5.111	0.000	0.000	0.000	0.000
220	C	234	ALA	0	0.039	0.010	57.673	0.053	0.053	0.000	0.000	0.000	0.000
221	C	235	ALA	0	-0.008	-0.003	57.432	0.066	0.066	0.000	0.000	0.000	0.000
222	C	236	MET	0	-0.011	0.002	53.357	0.034	0.034	0.000	0.000	0.000	0.000
223	C	237	GLU	-1	-0.806	-0.884	58.687	-4.966	-4.966	0.000	0.000	0.000	0.000
224	C	238	LYS	1	0.812	0.920	62.167	4.807	4.807	0.000	0.000	0.000	0.000
225	C	239	LEU	0	0.003	-0.012	56.829	0.046	0.046	0.000	0.000	0.000	0.000
226	C	240	ALA	0	-0.021	-0.028	60.631	-0.005	-0.005	0.000	0.000	0.000	0.000
227	C	241	GLU	-1	-0.881	-0.929	61.897	-4.593	-4.593	0.000	0.000	0.000	0.000
228	C	242	PRO	0	-0.056	-0.008	64.127	0.027	0.027	0.000	0.000	0.000	0.000
229	C	243	ALA	0	0.037	0.029	60.009	-0.024	-0.024	0.000	0.000	0.000	0.000
230	C	244	PRO	0	-0.027	-0.015	60.679	0.013	0.013	0.000	0.000	0.000	0.000
231	C	245	GLY	0	0.017	-0.019	58.358	-0.082	-0.082	0.000	0.000	0.000	0.000
232	C	246	PHE	0	0.004	-0.005	49.141	0.028	0.028	0.000	0.000	0.000	0.000
233	C	247	ALA	0	0.063	0.029	55.077	-0.018	-0.018	0.000	0.000	0.000	0.000
234	C	248	ARG	1	0.969	1.004	56.150	5.056	5.056	0.000	0.000	0.000	0.000
235	C	249	LYS	1	0.971	0.984	52.612	5.903	5.903	0.000	0.000	0.000	0.000
236	C	250	VAL	0	-0.007	0.000	51.478	-0.038	-0.038	0.000	0.000	0.000	0.000
237	C	251	ALA	0	0.059	0.023	53.907	-0.034	-0.034	0.000	0.000	0.000	0.000
238	C	252	VAL	0	-0.029	-0.017	56.772	0.017	0.017	0.000	0.000	0.000	0.000
239	C	253	ASN	0	-0.003	-0.006	50.351	0.019	0.019	0.000	0.000	0.000	0.000
240	C	254	TYR	0	-0.004	0.000	51.400	0.012	0.012	0.000	0.000	0.000	0.000
241	C	255	LEU	0	-0.003	-0.015	54.207	-0.009	-0.009	0.000	0.000	0.000	0.000
242	C	256	GLU	-1	-0.945	-0.930	55.498	-5.292	-5.292	0.000	0.000	0.000	0.000
243	C	257	THR	0	-0.041	-0.027	50.709	-0.030	-0.030	0.000	0.000	0.000	0.000
244	C	258	HIS	0	-0.077	-0.033	49.981	-0.102	-0.102	0.000	0.000	0.000	0.000
245	C	259	LYS	1	0.903	0.943	54.425	5.574	5.574	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:15:LYS)