FMO DATABASE

FMODB ID: YYR22

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	OptAll
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	-2777596.848758
FMO2-HF: Nuclear repulsion	2686047.737682
FMO2-HF: Total energy	-91549.111076
FMO2-MP2: Total energy	-91822.261426

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.
-143.136	-147.755	32.406	-13.934	-13.853	-0.161

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 : 0.852 / q_NPA : 0.890

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	-0.801	-0.903	1.803	-65.354	-67.256	11.517	-5.191	-4.424	-0.049
4	C	18	MET	0	0.024	0.057	2.213	-19.753	-24.938	19.578	-7.787	-6.605	-0.104
5	C	19	TYR	0	0.001	-0.019	2.467	-2.484	-0.247	1.309	-0.907	-2.639	-0.008
6	C	20	ILE	0	0.035	0.018	5.500	4.697	4.697	0.000	0.000	0.000	0.000
7	C	21	LYS	1	0.856	0.912	7.503	33.421	33.421	0.000	0.000	0.000	0.000
8	C	22	ASN	0	-0.051	-0.026	6.344	3.535	3.535	0.000	0.000	0.000	0.000
9	C	23	LEU	0	0.026	0.014	9.213	1.917	1.917	0.000	0.000	0.000	0.000
10	C	24	GLN	0	-0.061	-0.029	11.827	0.816	0.816	0.000	0.000	0.000	0.000
11	C	25	ASP	-1	-0.876	-0.927	11.671	-24.779	-24.779	0.000	0.000	0.000	0.000
12	C	26	ASP	-1	-0.845	-0.917	13.852	-16.505	-16.505	0.000	0.000	0.000	0.000
13	C	27	SER	0	-0.040	-0.017	14.519	1.349	1.349	0.000	0.000	0.000	0.000
14	C	28	PRO	0	0.099	0.043	15.285	-1.348	-1.348	0.000	0.000	0.000	0.000
15	C	29	PRO	0	0.016	-0.003	15.546	-0.763	-0.763	0.000	0.000	0.000	0.000
16	C	30	VAL	0	-0.051	-0.013	9.916	-1.433	-1.433	0.000	0.000	0.000	0.000
17	C	31	ARG	1	0.762	0.853	11.055	15.232	15.232	0.000	0.000	0.000	0.000
18	C	32	VAL	0	-0.008	0.000	12.878	-0.536	-0.536	0.000	0.000	0.000	0.000
19	C	33	TYR	0	-0.006	-0.018	9.917	-0.251	-0.251	0.000	0.000	0.000	0.000
20	C	34	ALA	0	-0.050	-0.015	8.175	-2.466	-2.466	0.000	0.000	0.000	0.000
21	C	35	ALA	0	0.042	0.021	8.847	-0.969	-0.969	0.000	0.000	0.000	0.000
22	C	36	PHE	0	0.013	-0.001	11.047	0.013	0.013	0.000	0.000	0.000	0.000
23	C	37	ALA	0	-0.057	-0.014	6.039	0.622	0.622	0.000	0.000	0.000	0.000
24	C	38	LEU	0	-0.004	-0.018	6.216	-0.098	-0.098	0.000	0.000	0.000	0.000
25	C	39	GLY	0	0.043	0.026	8.038	0.853	0.853	0.000	0.000	0.000	0.000
26	C	40	LYS	1	0.876	0.927	9.021	23.388	23.388	0.000	0.000	0.000	0.000
27	C	41	ILE	0	-0.094	-0.038	3.821	-0.946	-0.715	0.002	-0.049	-0.185	0.000
28	C	42	GLY	0	0.058	0.036	8.025	0.846	0.846	0.000	0.000	0.000	0.000
29	C	43	ASP	-1	-0.827	-0.883	7.898	-22.986	-22.986	0.000	0.000	0.000	0.000
30	C	44	GLU	-1	-0.767	-0.875	10.269	-16.967	-16.967	0.000	0.000	0.000	0.000
31	C	45	ARG	1	0.822	0.878	7.040	23.804	23.804	0.000	0.000	0.000	0.000
32	C	46	ALA	0	-0.009	-0.010	9.573	-0.529	-0.529	0.000	0.000	0.000	0.000
33	C	47	VAL	0	0.018	0.016	11.397	0.325	0.325	0.000	0.000	0.000	0.000
34	C	48	GLU	-1	-0.783	-0.879	14.623	-14.227	-14.227	0.000	0.000	0.000	0.000
35	C	49	PRO	0	-0.017	-0.004	11.311	0.784	0.784	0.000	0.000	0.000	0.000
36	C	50	LEU	0	0.024	0.015	11.901	0.247	0.247	0.000	0.000	0.000	0.000
37	C	51	ILE	0	0.031	0.009	15.192	0.823	0.823	0.000	0.000	0.000	0.000
38	C	52	LYS	1	0.718	0.851	17.476	15.912	15.912	0.000	0.000	0.000	0.000
39	C	53	ALA	0	0.041	0.021	15.898	0.552	0.552	0.000	0.000	0.000	0.000
40	C	54	LEU	0	-0.007	0.004	18.008	0.374	0.374	0.000	0.000	0.000	0.000
41	C	55	LYS	1	0.876	0.930	20.803	12.526	12.526	0.000	0.000	0.000	0.000
42	C	56	ASP	-1	-0.753	-0.840	18.356	-16.124	-16.124	0.000	0.000	0.000	0.000
43	C	57	GLU	-1	-0.866	-0.922	21.272	-13.451	-13.451	0.000	0.000	0.000	0.000
44	C	58	ASP	-1	-0.833	-0.887	20.166	-14.614	-14.614	0.000	0.000	0.000	0.000
45	C	59	ALA	0	0.058	0.022	21.460	-0.383	-0.383	0.000	0.000	0.000	0.000
46	C	60	SER	0	-0.020	-0.044	19.228	0.047	0.047	0.000	0.000	0.000	0.000
47	C	61	VAL	0	-0.064	-0.029	16.099	-0.766	-0.766	0.000	0.000	0.000	0.000
48	C	62	ARG	1	0.717	0.832	17.798	11.879	11.879	0.000	0.000	0.000	0.000
49	C	63	TYR	0	0.009	0.005	19.767	-0.215	-0.215	0.000	0.000	0.000	0.000
50	C	64	ALA	0	-0.005	0.003	14.882	-0.053	-0.053	0.000	0.000	0.000	0.000
51	C	65	ALA	0	-0.014	-0.015	15.427	-0.691	-0.691	0.000	0.000	0.000	0.000
52	C	66	ALA	0	0.005	-0.002	16.474	-0.054	-0.054	0.000	0.000	0.000	0.000
53	C	67	THR	0	-0.012	-0.022	16.295	0.263	0.263	0.000	0.000	0.000	0.000
54	C	68	ALA	0	-0.077	-0.032	12.668	-0.122	-0.122	0.000	0.000	0.000	0.000
55	C	69	LEU	0	-0.011	-0.018	14.478	-0.127	-0.127	0.000	0.000	0.000	0.000
56	C	70	GLY	0	0.023	0.018	16.672	0.345	0.345	0.000	0.000	0.000	0.000
57	C	71	GLN	0	-0.063	-0.028	13.896	-0.874	-0.874	0.000	0.000	0.000	0.000
58	C	72	ILE	0	-0.095	-0.037	11.469	-0.288	-0.288	0.000	0.000	0.000	0.000
59	C	73	GLY	0	0.043	0.028	15.059	0.331	0.331	0.000	0.000	0.000	0.000
60	C	74	ASP	-1	-0.856	-0.921	17.530	-13.624	-13.624	0.000	0.000	0.000	0.000
61	C	75	GLU	-1	-0.802	-0.904	19.433	-11.319	-11.319	0.000	0.000	0.000	0.000
62	C	76	ARG	1	0.752	0.839	16.552	15.022	15.022	0.000	0.000	0.000	0.000
63	C	77	ALA	0	-0.025	-0.015	19.465	0.037	0.037	0.000	0.000	0.000	0.000
64	C	78	VAL	0	0.022	0.022	21.467	0.112	0.112	0.000	0.000	0.000	0.000
65	C	79	GLU	-1	-0.811	-0.911	25.079	-9.989	-9.989	0.000	0.000	0.000	0.000
66	C	80	PRO	0	-0.076	-0.044	22.502	0.198	0.198	0.000	0.000	0.000	0.000
67	C	81	LEU	0	0.035	0.021	20.762	0.021	0.021	0.000	0.000	0.000	0.000
68	C	82	ILE	0	0.040	0.023	24.594	0.306	0.306	0.000	0.000	0.000	0.000
69	C	83	LYS	1	0.794	0.899	27.128	10.881	10.881	0.000	0.000	0.000	0.000
70	C	84	ALA	0	0.003	0.006	24.325	0.221	0.221	0.000	0.000	0.000	0.000
71	C	85	LEU	0	0.038	0.023	26.392	0.081	0.081	0.000	0.000	0.000	0.000
72	C	86	LYS	1	0.871	0.933	29.387	9.265	9.265	0.000	0.000	0.000	0.000
73	C	87	ASP	-1	-0.786	-0.871	26.299	-11.631	-11.631	0.000	0.000	0.000	0.000
74	C	88	GLU	-1	-0.868	-0.918	28.660	-10.412	-10.412	0.000	0.000	0.000	0.000
75	C	89	ASP	-1	-0.835	-0.917	26.661	-11.328	-11.328	0.000	0.000	0.000	0.000
76	C	90	GLY	0	0.069	0.036	28.262	-0.077	-0.077	0.000	0.000	0.000	0.000
77	C	91	TYR	0	0.004	0.006	24.534	0.021	0.021	0.000	0.000	0.000	0.000
78	C	92	VAL	0	-0.044	-0.018	23.167	-0.347	-0.347	0.000	0.000	0.000	0.000
79	C	93	ARG	1	0.748	0.849	24.751	9.511	9.511	0.000	0.000	0.000	0.000
80	C	94	THR	0	-0.022	-0.023	25.655	0.191	0.191	0.000	0.000	0.000	0.000
81	C	95	ALA	0	-0.007	-0.008	21.186	0.010	0.010	0.000	0.000	0.000	0.000
82	C	96	ALA	0	-0.037	-0.014	22.844	-0.231	-0.231	0.000	0.000	0.000	0.000
83	C	97	ALA	0	0.005	-0.008	24.601	0.078	0.078	0.000	0.000	0.000	0.000
84	C	98	GLU	-1	-0.849	-0.917	22.648	-12.038	-12.038	0.000	0.000	0.000	0.000
85	C	99	ALA	0	-0.016	-0.001	20.852	-0.057	-0.057	0.000	0.000	0.000	0.000
86	C	100	LEU	0	-0.030	-0.023	22.242	0.008	0.008	0.000	0.000	0.000	0.000
87	C	101	GLY	0	0.002	0.008	25.246	0.212	0.212	0.000	0.000	0.000	0.000
88	C	102	GLN	0	-0.059	-0.040	20.136	-0.358	-0.358	0.000	0.000	0.000	0.000
89	C	103	ILE	0	-0.054	-0.019	20.584	-0.083	-0.083	0.000	0.000	0.000	0.000
90	C	104	GLY	0	0.015	0.019	23.131	0.169	0.169	0.000	0.000	0.000	0.000
91	C	105	ASP	-1	-0.830	-0.891	26.344	-9.864	-9.864	0.000	0.000	0.000	0.000
92	C	106	GLU	-1	-0.816	-0.907	28.149	-8.437	-8.437	0.000	0.000	0.000	0.000
93	C	107	ARG	1	0.773	0.841	26.611	10.636	10.636	0.000	0.000	0.000	0.000
94	C	108	ALA	0	-0.018	-0.007	28.556	0.087	0.087	0.000	0.000	0.000	0.000
95	C	109	VAL	0	0.003	0.012	30.616	0.075	0.075	0.000	0.000	0.000	0.000
96	C	110	GLU	-1	-0.820	-0.915	34.009	-7.698	-7.698	0.000	0.000	0.000	0.000
97	C	111	PRO	0	-0.077	-0.049	31.689	0.132	0.132	0.000	0.000	0.000	0.000
98	C	112	LEU	0	0.046	0.026	29.109	0.037	0.037	0.000	0.000	0.000	0.000
99	C	113	ILE	0	0.021	0.010	33.183	0.142	0.142	0.000	0.000	0.000	0.000
100	C	114	LYS	1	0.858	0.924	36.314	8.136	8.136	0.000	0.000	0.000	0.000
101	C	115	ALA	0	0.026	0.023	32.895	0.102	0.102	0.000	0.000	0.000	0.000
102	C	116	LEU	0	-0.001	0.008	34.864	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	117	LYS	1	0.857	0.914	37.517	7.388	7.388	0.000	0.000	0.000	0.000
104	C	118	ASP	-1	-0.771	-0.840	33.634	-8.999	-8.999	0.000	0.000	0.000	0.000
105	C	119	GLU	-1	-0.940	-0.959	36.780	-7.888	-7.888	0.000	0.000	0.000	0.000
106	C	120	ASP	-1	-0.838	-0.933	32.196	-9.348	-9.348	0.000	0.000	0.000	0.000
107	C	121	PRO	0	0.014	-0.013	35.093	-0.049	-0.049	0.000	0.000	0.000	0.000
108	C	122	TRP	0	0.034	0.018	28.269	0.165	0.165	0.000	0.000	0.000	0.000
109	C	123	VAL	0	-0.011	0.020	29.972	-0.195	-0.195	0.000	0.000	0.000	0.000
110	C	124	ARG	1	0.743	0.851	31.807	7.879	7.879	0.000	0.000	0.000	0.000
111	C	125	LEU	0	-0.033	-0.011	31.597	0.072	0.072	0.000	0.000	0.000	0.000
112	C	126	THR	0	-0.025	-0.028	27.214	-0.087	-0.087	0.000	0.000	0.000	0.000
113	C	127	ALA	0	-0.002	-0.001	30.266	-0.125	-0.125	0.000	0.000	0.000	0.000
114	C	128	ALA	0	-0.014	-0.016	31.917	0.091	0.091	0.000	0.000	0.000	0.000
115	C	129	ARG	1	0.716	0.812	25.654	10.935	10.935	0.000	0.000	0.000	0.000
116	C	130	ALA	0	0.025	0.021	28.508	0.022	0.022	0.000	0.000	0.000	0.000
117	C	131	LEU	0	-0.019	-0.017	29.840	0.041	0.041	0.000	0.000	0.000	0.000
118	C	132	GLY	0	0.001	-0.001	33.134	0.143	0.143	0.000	0.000	0.000	0.000
119	C	133	GLU	-1	-0.896	-0.929	27.229	-10.673	-10.673	0.000	0.000	0.000	0.000
120	C	134	ILE	0	-0.020	0.001	29.239	-0.027	-0.027	0.000	0.000	0.000	0.000
121	C	135	GLY	0	-0.015	0.002	31.073	0.114	0.114	0.000	0.000	0.000	0.000
122	C	136	ASP	-1	-0.790	-0.874	34.568	-7.802	-7.802	0.000	0.000	0.000	0.000
123	C	137	GLU	-1	-0.812	-0.907	36.480	-6.905	-6.905	0.000	0.000	0.000	0.000
124	C	138	ARG	1	0.737	0.820	35.920	8.160	8.160	0.000	0.000	0.000	0.000
125	C	139	ALA	0	0.013	0.008	36.790	0.064	0.064	0.000	0.000	0.000	0.000
126	C	140	VAL	0	-0.022	-0.001	38.832	0.055	0.055	0.000	0.000	0.000	0.000
127	C	141	GLU	-1	-0.799	-0.904	41.884	-6.381	-6.381	0.000	0.000	0.000	0.000
128	C	142	PRO	0	-0.062	-0.030	40.130	0.117	0.117	0.000	0.000	0.000	0.000
129	C	143	LEU	0	0.057	0.032	36.806	0.037	0.037	0.000	0.000	0.000	0.000
130	C	144	ILE	0	-0.019	-0.016	40.974	0.057	0.057	0.000	0.000	0.000	0.000
131	C	145	LYS	1	0.767	0.873	44.085	6.736	6.736	0.000	0.000	0.000	0.000
132	C	146	ALA	0	0.044	0.033	39.853	0.040	0.040	0.000	0.000	0.000	0.000
133	C	147	LEU	0	-0.033	-0.011	41.962	-0.018	-0.018	0.000	0.000	0.000	0.000
134	C	148	LYS	1	0.828	0.902	44.102	6.466	6.466	0.000	0.000	0.000	0.000
135	C	149	ASP	-1	-0.761	-0.837	40.808	-7.475	-7.475	0.000	0.000	0.000	0.000
136	C	150	GLU	-1	-0.889	-0.939	43.716	-6.496	-6.496	0.000	0.000	0.000	0.000
137	C	151	ASP	-1	-0.847	-0.929	38.819	-8.002	-8.002	0.000	0.000	0.000	0.000
138	C	152	PRO	0	0.034	0.012	41.262	-0.027	-0.027	0.000	0.000	0.000	0.000
139	C	153	TRP	0	0.006	-0.007	36.254	-0.065	-0.065	0.000	0.000	0.000	0.000
140	C	154	VAL	0	-0.003	0.008	36.743	-0.159	-0.159	0.000	0.000	0.000	0.000
141	C	155	ARG	1	0.694	0.829	38.163	6.792	6.792	0.000	0.000	0.000	0.000
142	C	156	LEU	0	-0.058	-0.028	36.817	0.014	0.014	0.000	0.000	0.000	0.000
143	C	157	THR	0	-0.044	-0.043	33.346	-0.079	-0.079	0.000	0.000	0.000	0.000
144	C	158	ALA	0	0.040	0.022	36.527	-0.092	-0.092	0.000	0.000	0.000	0.000
145	C	159	ALA	0	-0.007	-0.011	38.660	0.074	0.074	0.000	0.000	0.000	0.000
146	C	160	ARG	1	0.893	0.949	34.088	8.695	8.695	0.000	0.000	0.000	0.000
147	C	161	ALA	0	0.032	0.026	35.337	-0.017	-0.017	0.000	0.000	0.000	0.000
148	C	162	LEU	0	-0.002	-0.010	36.512	0.047	0.047	0.000	0.000	0.000	0.000
149	C	163	GLY	0	-0.023	-0.016	39.884	0.094	0.094	0.000	0.000	0.000	0.000
150	C	164	GLN	0	-0.119	-0.063	32.096	0.064	0.064	0.000	0.000	0.000	0.000
151	C	165	ILE	0	-0.013	0.012	36.341	-0.041	-0.041	0.000	0.000	0.000	0.000
152	C	166	GLY	0	-0.002	0.006	38.472	0.067	0.067	0.000	0.000	0.000	0.000
153	C	167	ASP	-1	-0.763	-0.857	41.466	-6.588	-6.588	0.000	0.000	0.000	0.000
154	C	168	GLU	-1	-0.852	-0.946	43.889	-6.425	-6.425	0.000	0.000	0.000	0.000
155	C	169	ARG	1	0.676	0.793	43.782	6.872	6.872	0.000	0.000	0.000	0.000
156	C	170	ALA	0	0.034	0.017	44.132	0.069	0.069	0.000	0.000	0.000	0.000
157	C	171	VAL	0	-0.009	0.006	46.152	0.028	0.028	0.000	0.000	0.000	0.000
158	C	172	GLU	-1	-0.812	-0.899	48.545	-5.663	-5.663	0.000	0.000	0.000	0.000
159	C	173	PRO	0	0.026	0.015	47.260	0.082	0.082	0.000	0.000	0.000	0.000
160	C	174	LEU	0	0.065	0.041	43.367	0.010	0.010	0.000	0.000	0.000	0.000
161	C	175	ILE	0	-0.057	-0.036	47.540	0.025	0.025	0.000	0.000	0.000	0.000
162	C	176	LYS	1	0.749	0.865	50.703	5.856	5.856	0.000	0.000	0.000	0.000
163	C	177	ALA	0	0.072	0.043	45.996	0.025	0.025	0.000	0.000	0.000	0.000
164	C	178	LEU	0	-0.034	-0.012	47.821	-0.059	-0.059	0.000	0.000	0.000	0.000
165	C	179	LYS	1	0.861	0.910	49.339	5.720	5.720	0.000	0.000	0.000	0.000
166	C	180	ASP	-1	-0.748	-0.840	46.839	-6.589	-6.589	0.000	0.000	0.000	0.000
167	C	181	GLU	-1	-0.857	-0.913	48.185	-6.367	-6.367	0.000	0.000	0.000	0.000
168	C	182	ASP	-1	-0.806	-0.886	43.590	-7.160	-7.160	0.000	0.000	0.000	0.000
169	C	183	ALA	0	0.033	-0.001	45.853	-0.032	-0.032	0.000	0.000	0.000	0.000
170	C	184	SER	0	-0.063	-0.058	40.540	-0.076	-0.076	0.000	0.000	0.000	0.000
171	C	185	VAL	0	-0.006	0.013	41.812	-0.129	-0.129	0.000	0.000	0.000	0.000
172	C	186	ARG	1	0.714	0.831	43.347	6.236	6.236	0.000	0.000	0.000	0.000
173	C	187	LYS	1	0.802	0.892	41.272	7.210	7.210	0.000	0.000	0.000	0.000
174	C	188	ALA	0	-0.002	0.002	39.842	-0.049	-0.049	0.000	0.000	0.000	0.000
175	C	189	ALA	0	0.043	0.016	41.261	-0.025	-0.025	0.000	0.000	0.000	0.000
176	C	190	ALA	0	-0.031	-0.021	44.282	0.071	0.071	0.000	0.000	0.000	0.000
177	C	191	VAL	0	-0.060	-0.033	38.786	0.041	0.041	0.000	0.000	0.000	0.000
178	C	192	ALA	0	0.042	0.031	41.232	0.001	0.001	0.000	0.000	0.000	0.000
179	C	193	LEU	0	-0.023	-0.015	42.122	0.077	0.077	0.000	0.000	0.000	0.000
180	C	194	GLY	0	-0.032	-0.021	44.468	0.089	0.089	0.000	0.000	0.000	0.000
181	C	195	GLN	0	-0.071	-0.038	36.796	0.050	0.050	0.000	0.000	0.000	0.000
182	C	196	ILE	0	0.016	0.022	41.926	0.009	0.009	0.000	0.000	0.000	0.000
183	C	197	GLY	0	0.004	0.009	44.341	0.069	0.069	0.000	0.000	0.000	0.000
184	C	198	ASP	-1	-0.767	-0.868	47.080	-5.772	-5.772	0.000	0.000	0.000	0.000
185	C	199	GLU	-1	-0.807	-0.932	50.037	-5.522	-5.522	0.000	0.000	0.000	0.000
186	C	200	ARG	1	0.779	0.866	51.763	5.914	5.914	0.000	0.000	0.000	0.000
187	C	201	ALA	0	0.028	0.010	50.098	0.068	0.068	0.000	0.000	0.000	0.000
188	C	202	VAL	0	0.004	0.014	52.113	-0.012	-0.012	0.000	0.000	0.000	0.000
189	C	203	GLU	-1	-0.792	-0.890	53.938	-5.210	-5.210	0.000	0.000	0.000	0.000
190	C	204	PRO	0	-0.017	-0.005	52.844	0.045	0.045	0.000	0.000	0.000	0.000
191	C	205	LEU	0	0.048	0.031	48.286	-0.013	-0.013	0.000	0.000	0.000	0.000
192	C	206	ILE	0	0.002	-0.010	52.189	-0.020	-0.020	0.000	0.000	0.000	0.000
193	C	207	LYS	1	0.745	0.852	55.304	5.339	5.339	0.000	0.000	0.000	0.000
194	C	208	ALA	0	0.059	0.042	50.378	0.011	0.011	0.000	0.000	0.000	0.000
195	C	209	LEU	0	-0.040	-0.017	51.465	-0.072	-0.072	0.000	0.000	0.000	0.000
196	C	210	LYS	1	0.797	0.885	53.487	5.456	5.456	0.000	0.000	0.000	0.000
197	C	211	ASP	-1	-0.752	-0.828	50.238	-6.171	-6.171	0.000	0.000	0.000	0.000
198	C	212	GLU	-1	-0.788	-0.877	51.203	-6.017	-6.017	0.000	0.000	0.000	0.000
199	C	213	ASP	-1	-0.748	-0.859	45.686	-6.943	-6.943	0.000	0.000	0.000	0.000
200	C	214	GLU	-1	-0.907	-0.953	46.405	-6.601	-6.601	0.000	0.000	0.000	0.000
201	C	215	TYR	0	-0.065	-0.057	42.537	-0.092	-0.092	0.000	0.000	0.000	0.000
202	C	216	VAL	0	0.038	0.025	44.861	-0.086	-0.086	0.000	0.000	0.000	0.000
203	C	217	ARG	1	0.791	0.906	46.681	6.095	6.095	0.000	0.000	0.000	0.000
204	C	218	GLN	0	0.001	0.001	43.826	-0.110	-0.110	0.000	0.000	0.000	0.000
205	C	219	ARG	1	0.873	0.947	39.556	7.376	7.376	0.000	0.000	0.000	0.000
206	C	220	ALA	0	0.056	0.031	44.894	0.000	0.000	0.000	0.000	0.000	0.000
207	C	221	ALA	0	-0.034	-0.016	48.364	0.065	0.065	0.000	0.000	0.000	0.000
208	C	222	SER	0	-0.049	-0.041	43.901	-0.014	-0.014	0.000	0.000	0.000	0.000
209	C	223	ALA	0	0.011	0.016	45.514	-0.047	-0.047	0.000	0.000	0.000	0.000
210	C	224	LEU	0	-0.032	-0.019	46.356	0.062	0.062	0.000	0.000	0.000	0.000
211	C	225	GLY	0	-0.014	-0.016	47.874	0.071	0.071	0.000	0.000	0.000	0.000
212	C	226	LYS	1	0.903	0.956	40.253	7.345	7.345	0.000	0.000	0.000	0.000
213	C	227	ILE	0	-0.008	0.017	46.146	0.012	0.012	0.000	0.000	0.000	0.000
214	C	228	GLY	0	-0.009	0.006	49.019	0.046	0.046	0.000	0.000	0.000	0.000
215	C	229	GLY	0	0.078	0.024	51.430	0.075	0.075	0.000	0.000	0.000	0.000
216	C	230	GLU	-1	-0.871	-0.950	54.176	-5.063	-5.063	0.000	0.000	0.000	0.000
217	C	231	ARG	1	0.845	0.925	56.207	5.458	5.458	0.000	0.000	0.000	0.000
218	C	232	VAL	0	0.000	0.012	52.120	0.059	0.059	0.000	0.000	0.000	0.000
219	C	233	ARG	1	0.791	0.879	55.532	5.067	5.067	0.000	0.000	0.000	0.000
220	C	234	ALA	0	0.035	0.012	57.815	0.054	0.054	0.000	0.000	0.000	0.000
221	C	235	ALA	0	-0.016	0.000	57.404	0.069	0.069	0.000	0.000	0.000	0.000
222	C	236	MET	0	-0.018	-0.007	53.399	0.053	0.053	0.000	0.000	0.000	0.000
223	C	237	GLU	-1	-0.828	-0.894	58.680	-4.941	-4.941	0.000	0.000	0.000	0.000
224	C	238	LYS	1	0.793	0.897	62.144	4.785	4.785	0.000	0.000	0.000	0.000
225	C	239	LEU	0	-0.001	-0.013	57.142	0.054	0.054	0.000	0.000	0.000	0.000
226	C	240	ALA	0	0.005	-0.018	61.331	0.000	0.000	0.000	0.000	0.000	0.000
227	C	241	GLU	-1	-0.889	-0.911	62.316	-4.571	-4.571	0.000	0.000	0.000	0.000
228	C	242	PRO	0	-0.030	-0.009	64.191	0.030	0.030	0.000	0.000	0.000	0.000
229	C	243	ALA	0	0.006	0.014	60.277	-0.018	-0.018	0.000	0.000	0.000	0.000
230	C	244	PRO	0	0.021	0.008	61.331	-0.005	-0.005	0.000	0.000	0.000	0.000
231	C	245	GLY	0	-0.002	-0.025	58.739	-0.088	-0.088	0.000	0.000	0.000	0.000
232	C	246	PHE	0	-0.004	-0.012	49.386	0.035	0.035	0.000	0.000	0.000	0.000
233	C	247	ALA	0	0.066	0.030	55.180	-0.038	-0.038	0.000	0.000	0.000	0.000
234	C	248	ARG	1	0.979	1.011	56.486	4.996	4.996	0.000	0.000	0.000	0.000
235	C	249	LYS	1	0.943	0.974	53.419	5.826	5.826	0.000	0.000	0.000	0.000
236	C	250	VAL	0	0.004	-0.004	51.687	-0.033	-0.033	0.000	0.000	0.000	0.000
237	C	251	ALA	0	0.036	0.018	54.216	-0.027	-0.027	0.000	0.000	0.000	0.000
238	C	252	VAL	0	-0.009	-0.009	57.276	0.008	0.008	0.000	0.000	0.000	0.000
239	C	253	ASN	0	0.009	0.011	50.633	0.007	0.007	0.000	0.000	0.000	0.000
240	C	254	TYR	0	0.009	0.019	51.986	-0.007	-0.007	0.000	0.000	0.000	0.000
241	C	255	LEU	0	-0.018	-0.023	54.530	0.000	0.000	0.000	0.000	0.000	0.000
242	C	256	GLU	-1	-0.949	-0.948	55.928	-5.240	-5.240	0.000	0.000	0.000	0.000
243	C	257	THR	0	-0.033	-0.037	51.334	-0.035	-0.035	0.000	0.000	0.000	0.000
244	C	258	HIS	0	-0.081	-0.025	50.408	-0.125	-0.125	0.000	0.000	0.000	0.000
245	C	259	LYS	1	0.904	0.945	54.745	5.477	5.477	0.000	0.000	0.000	0.000

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