FMO DATABASE

FMODB ID: LN849

Calculation Name: 4OXP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OXP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A749

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2325100.19473
FMO2-HF: Nuclear repulsion	2244740.04814
FMO2-HF: Total energy	-80360.146589
FMO2-MP2: Total energy	-80596.909672

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:36:LYS)

Summations of interaction energy for fragment #1(A:36: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.
-90.652	-93.21	33.058	-17.43	-13.069	-0.192

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.891

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	38	LEU	0	0.025	-0.004	2.539	-14.678	-10.219	1.454	-2.383	-3.530	-0.015
4	A	39	ARG	1	0.853	0.920	5.029	28.356	28.471	-0.001	-0.006	-0.108	0.000
5	A	40	GLY	0	0.020	0.023	7.968	-1.670	-1.670	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.038	0.022	3.115	7.457	7.866	0.002	-0.161	-0.250	0.000
7	A	42	ILE	0	-0.058	-0.033	7.589	4.208	4.208	0.000	0.000	0.000	0.000
8	A	43	TYR	0	0.044	0.015	5.252	-3.584	-3.584	0.000	0.000	0.000	0.000
9	A	44	LEU	0	0.014	0.025	10.656	2.457	2.457	0.000	0.000	0.000	0.000
10	A	45	ALA	0	0.022	0.004	12.900	-1.378	-1.378	0.000	0.000	0.000	0.000
11	A	46	LYS	1	0.947	0.973	14.960	18.534	18.534	0.000	0.000	0.000	0.000
12	A	47	VAL	0	0.007	0.009	18.380	-0.485	-0.485	0.000	0.000	0.000	0.000
13	A	48	THR	0	-0.005	-0.001	19.251	0.848	0.848	0.000	0.000	0.000	0.000
14	A	49	ARG	1	0.796	0.875	21.302	14.010	14.010	0.000	0.000	0.000	0.000
15	A	50	VAL	0	0.001	0.003	23.460	-0.556	-0.556	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.803	-0.892	24.881	-11.490	-11.490	0.000	0.000	0.000	0.000
17	A	52	PRO	0	0.017	0.002	27.542	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	53	SER	0	0.031	0.010	29.837	0.207	0.207	0.000	0.000	0.000	0.000
19	A	54	LEU	0	-0.027	-0.010	24.739	0.017	0.017	0.000	0.000	0.000	0.000
20	A	55	GLN	0	-0.039	-0.012	27.262	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.022	0.026	23.185	-0.313	-0.313	0.000	0.000	0.000	0.000
22	A	57	ALA	0	0.013	0.008	22.013	0.484	0.484	0.000	0.000	0.000	0.000
23	A	58	PHE	0	-0.030	-0.009	18.576	-0.463	-0.463	0.000	0.000	0.000	0.000
24	A	59	ILE	0	-0.017	-0.016	15.074	0.566	0.566	0.000	0.000	0.000	0.000
25	A	60	GLU	-1	-0.839	-0.930	13.991	-22.168	-22.168	0.000	0.000	0.000	0.000
26	A	61	TYR	0	-0.073	-0.064	8.070	0.573	0.573	0.000	0.000	0.000	0.000
27	A	62	GLY	0	0.048	0.034	9.975	-2.162	-2.162	0.000	0.000	0.000	0.000
28	A	63	GLY	0	-0.003	0.019	8.525	-3.490	-3.490	0.000	0.000	0.000	0.000
29	A	64	ASN	0	-0.042	-0.028	6.909	2.167	2.167	0.000	0.000	0.000	0.000
30	A	65	ARG	1	0.811	0.894	10.829	20.784	20.784	0.000	0.000	0.000	0.000
31	A	66	HIS	0	-0.023	-0.002	12.939	-0.442	-0.442	0.000	0.000	0.000	0.000
32	A	67	GLY	0	0.037	0.025	14.238	0.261	0.261	0.000	0.000	0.000	0.000
33	A	68	PHE	0	-0.052	-0.035	14.904	1.167	1.167	0.000	0.000	0.000	0.000
34	A	69	LEU	0	0.027	0.004	17.656	-0.705	-0.705	0.000	0.000	0.000	0.000
35	A	70	ALA	0	0.045	0.025	19.784	0.685	0.685	0.000	0.000	0.000	0.000
36	A	71	PHE	0	0.044	0.007	23.292	-0.342	-0.342	0.000	0.000	0.000	0.000
37	A	72	ASN	0	0.024	-0.003	24.471	0.190	0.190	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.827	-0.893	20.560	-14.225	-14.225	0.000	0.000	0.000	0.000
39	A	74	ILE	0	-0.010	0.011	21.182	-0.819	-0.819	0.000	0.000	0.000	0.000
40	A	75	HIS	0	0.014	0.015	22.684	0.699	0.699	0.000	0.000	0.000	0.000
41	A	76	PRO	0	0.045	0.000	24.442	0.017	0.017	0.000	0.000	0.000	0.000
42	A	77	ASP	-1	-0.827	-0.924	25.337	-11.361	-11.361	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.036	-0.012	19.154	0.030	0.030	0.000	0.000	0.000	0.000
44	A	79	TYR	0	-0.002	0.014	25.569	0.303	0.303	0.000	0.000	0.000	0.000
45	A	80	GLN	0	-0.010	-0.011	27.390	0.580	0.580	0.000	0.000	0.000	0.000
46	A	81	ILE	0	-0.017	0.001	31.098	0.263	0.263	0.000	0.000	0.000	0.000
47	A	82	PRO	0	0.029	0.004	33.878	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	83	VAL	0	0.047	0.021	33.953	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	84	ALA	0	0.065	0.026	35.542	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	85	ASP	-1	-0.791	-0.858	36.595	-8.679	-8.679	0.000	0.000	0.000	0.000
51	A	86	ARG	1	0.862	0.919	29.724	10.577	10.577	0.000	0.000	0.000	0.000
52	A	87	GLU	-1	-0.805	-0.893	33.898	-8.755	-8.755	0.000	0.000	0.000	0.000
53	A	88	ALA	0	-0.051	-0.012	36.037	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	89	LEU	0	-0.041	-0.012	32.265	0.013	0.013	0.000	0.000	0.000	0.000
55	A	90	MET	0	-0.075	-0.017	27.800	-0.272	-0.272	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.863	0.921	32.958	8.413	8.413	0.000	0.000	0.000	0.000
57	A	92	ASP	-1	-0.820	-0.882	34.106	-9.475	-9.475	0.000	0.000	0.000	0.000
58	A	93	ASP	-1	-0.858	-0.912	36.640	-7.977	-7.977	0.000	0.000	0.000	0.000
59	A	129	ASP	-1	-0.833	-0.911	32.292	-10.096	-10.096	0.000	0.000	0.000	0.000
60	A	130	VAL	0	0.066	0.019	32.933	0.009	0.009	0.000	0.000	0.000	0.000
61	A	131	GLU	-1	-0.783	-0.847	26.768	-12.153	-12.153	0.000	0.000	0.000	0.000
62	A	132	GLU	-1	-0.729	-0.838	31.422	-9.238	-9.238	0.000	0.000	0.000	0.000
63	A	133	GLU	-1	-0.810	-0.863	33.930	-8.508	-8.508	0.000	0.000	0.000	0.000
64	A	134	LEU	0	-0.013	-0.011	27.896	-0.098	-0.098	0.000	0.000	0.000	0.000
65	A	135	ALA	0	-0.028	-0.004	30.670	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	136	ARG	1	0.780	0.840	31.667	8.519	8.519	0.000	0.000	0.000	0.000
67	A	137	ARG	1	0.857	0.914	29.449	10.441	10.441	0.000	0.000	0.000	0.000
68	A	138	LYS	1	0.801	0.891	23.757	13.254	13.254	0.000	0.000	0.000	0.000
69	A	139	ARG	1	0.798	0.855	30.767	9.248	9.248	0.000	0.000	0.000	0.000
70	A	140	ARG	1	0.736	0.857	33.866	9.052	9.052	0.000	0.000	0.000	0.000
71	A	141	LEU	0	0.012	0.008	29.191	0.174	0.174	0.000	0.000	0.000	0.000
72	A	142	MET	0	-0.025	-0.011	29.204	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	143	ARG	1	0.931	0.979	32.710	8.464	8.464	0.000	0.000	0.000	0.000
74	A	144	LYS	1	0.819	0.908	35.774	8.922	8.922	0.000	0.000	0.000	0.000
75	A	145	TYR	0	-0.031	-0.045	32.808	0.090	0.090	0.000	0.000	0.000	0.000
76	A	146	LYS	1	0.862	0.919	32.682	8.720	8.720	0.000	0.000	0.000	0.000
77	A	147	ILE	0	0.004	0.013	25.179	0.059	0.059	0.000	0.000	0.000	0.000
78	A	148	GLN	0	0.091	0.032	29.779	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	149	GLU	-1	-0.837	-0.912	31.388	-8.766	-8.766	0.000	0.000	0.000	0.000
80	A	150	VAL	0	-0.038	-0.003	29.284	0.139	0.139	0.000	0.000	0.000	0.000
81	A	151	ILE	0	0.023	0.031	24.484	-0.326	-0.326	0.000	0.000	0.000	0.000
82	A	152	ARG	1	0.848	0.916	26.619	10.320	10.320	0.000	0.000	0.000	0.000
83	A	153	ARG	1	0.958	0.966	24.794	10.999	10.999	0.000	0.000	0.000	0.000
84	A	154	ARG	1	0.925	0.951	22.837	12.248	12.248	0.000	0.000	0.000	0.000
85	A	155	GLN	0	0.037	0.040	22.777	0.043	0.043	0.000	0.000	0.000	0.000
86	A	156	ILE	0	0.027	0.011	18.073	-0.530	-0.530	0.000	0.000	0.000	0.000
87	A	157	MET	0	-0.070	-0.034	18.233	1.058	1.058	0.000	0.000	0.000	0.000
88	A	158	LEU	0	0.070	0.047	14.122	-1.009	-1.009	0.000	0.000	0.000	0.000
89	A	159	VAL	0	-0.069	-0.043	12.913	1.340	1.340	0.000	0.000	0.000	0.000
90	A	160	GLN	0	0.023	0.006	11.612	0.300	0.300	0.000	0.000	0.000	0.000
91	A	161	VAL	0	-0.005	0.004	8.446	2.631	2.631	0.000	0.000	0.000	0.000
92	A	162	VAL	0	0.013	0.011	11.398	-0.260	-0.260	0.000	0.000	0.000	0.000
93	A	163	LYS	1	0.749	0.855	12.222	21.642	21.642	0.000	0.000	0.000	0.000
94	A	164	GLU	-1	-0.712	-0.859	7.024	-34.323	-34.323	0.000	0.000	0.000	0.000
95	A	165	GLU	-1	-0.762	-0.862	7.760	-23.665	-23.665	0.000	0.000	0.000	0.000
96	A	166	ARG	1	0.943	0.956	8.233	19.427	19.427	0.000	0.000	0.000	0.000
97	A	167	GLY	0	0.056	0.038	10.117	1.443	1.443	0.000	0.000	0.000	0.000
98	A	168	ASN	0	0.054	0.023	12.017	-1.150	-1.150	0.000	0.000	0.000	0.000
99	A	169	LYS	1	0.940	0.971	13.770	15.608	15.608	0.000	0.000	0.000	0.000
100	A	170	GLY	0	0.090	0.046	12.585	-1.040	-1.040	0.000	0.000	0.000	0.000
101	A	171	ALA	0	0.020	0.028	10.164	0.955	0.955	0.000	0.000	0.000	0.000
102	A	172	VAL	0	-0.068	-0.037	12.081	1.726	1.726	0.000	0.000	0.000	0.000
103	A	173	LEU	0	0.010	0.013	12.347	-1.330	-1.330	0.000	0.000	0.000	0.000
104	A	174	THR	0	-0.003	-0.015	15.699	1.517	1.517	0.000	0.000	0.000	0.000
105	A	175	THR	0	0.015	-0.005	16.297	-0.887	-0.887	0.000	0.000	0.000	0.000
106	A	176	TYR	0	-0.024	-0.009	18.604	0.525	0.525	0.000	0.000	0.000	0.000
107	A	177	LEU	0	-0.015	0.002	14.807	-0.222	-0.222	0.000	0.000	0.000	0.000
108	A	178	SER	0	-0.069	-0.042	15.695	1.200	1.200	0.000	0.000	0.000	0.000
109	A	179	LEU	0	0.074	0.040	13.948	-1.358	-1.358	0.000	0.000	0.000	0.000
110	A	180	ALA	0	0.008	-0.003	14.074	1.830	1.830	0.000	0.000	0.000	0.000
111	A	181	GLY	0	0.090	0.062	15.397	-0.707	-0.707	0.000	0.000	0.000	0.000
112	A	182	ARG	1	0.908	0.939	17.999	14.240	14.240	0.000	0.000	0.000	0.000
113	A	183	TYR	0	-0.097	-0.107	19.757	0.296	0.296	0.000	0.000	0.000	0.000
114	A	184	GLY	0	-0.008	-0.008	21.190	0.762	0.762	0.000	0.000	0.000	0.000
115	A	185	VAL	0	-0.015	0.009	17.776	-0.792	-0.792	0.000	0.000	0.000	0.000
116	A	186	LEU	0	0.028	0.021	19.507	1.012	1.012	0.000	0.000	0.000	0.000
117	A	187	MET	0	-0.011	-0.011	19.440	-1.073	-1.073	0.000	0.000	0.000	0.000
118	A	188	PRO	0	0.038	0.001	18.523	0.856	0.856	0.000	0.000	0.000	0.000
119	A	189	ASN	0	0.017	0.012	20.483	0.726	0.726	0.000	0.000	0.000	0.000
120	A	190	THR	0	-0.029	-0.027	22.257	0.243	0.243	0.000	0.000	0.000	0.000
121	A	191	ALA	0	0.025	0.022	24.754	0.061	0.061	0.000	0.000	0.000	0.000
122	A	192	ARG	1	0.835	0.891	25.962	12.446	12.446	0.000	0.000	0.000	0.000
123	A	193	GLY	0	0.038	0.040	29.114	0.248	0.248	0.000	0.000	0.000	0.000
124	A	194	GLY	0	-0.041	-0.012	28.249	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	195	GLY	0	-0.030	-0.029	28.335	0.564	0.564	0.000	0.000	0.000	0.000
126	A	196	ILE	0	-0.045	-0.016	28.023	-0.295	-0.295	0.000	0.000	0.000	0.000
127	A	197	SER	0	0.037	0.022	24.740	0.167	0.167	0.000	0.000	0.000	0.000
128	A	198	ARG	1	0.831	0.860	26.812	11.406	11.406	0.000	0.000	0.000	0.000
129	A	199	LYS	1	0.960	0.982	26.129	11.802	11.802	0.000	0.000	0.000	0.000
130	A	200	ILE	0	0.004	0.021	29.263	0.196	0.196	0.000	0.000	0.000	0.000
131	A	201	THR	0	-0.022	-0.021	32.109	0.285	0.285	0.000	0.000	0.000	0.000
132	A	202	ALA	0	0.055	0.032	34.472	0.293	0.293	0.000	0.000	0.000	0.000
133	A	203	VAL	0	0.055	0.013	36.310	-0.138	-0.138	0.000	0.000	0.000	0.000
134	A	204	THR	0	0.045	0.020	38.674	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	205	ASP	-1	-0.774	-0.877	33.457	-9.158	-9.158	0.000	0.000	0.000	0.000
136	A	206	ARG	1	0.939	0.985	34.167	8.650	8.650	0.000	0.000	0.000	0.000
137	A	207	LYS	1	0.967	0.988	35.208	7.581	7.581	0.000	0.000	0.000	0.000
138	A	208	ARG	1	0.854	0.922	32.032	9.491	9.491	0.000	0.000	0.000	0.000
139	A	209	LEU	0	-0.012	-0.018	29.877	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	210	LYS	1	0.919	0.971	33.045	9.479	9.479	0.000	0.000	0.000	0.000
141	A	211	SER	0	0.014	0.018	34.649	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	212	VAL	0	-0.028	-0.013	31.090	0.016	0.016	0.000	0.000	0.000	0.000
143	A	213	VAL	0	-0.001	-0.019	29.242	-0.157	-0.157	0.000	0.000	0.000	0.000
144	A	214	GLN	0	0.025	0.014	31.669	-0.221	-0.221	0.000	0.000	0.000	0.000
145	A	215	SER	0	0.005	-0.001	34.700	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	216	LEU	0	-0.065	-0.030	28.245	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	217	ASP	-1	-0.890	-0.927	31.194	-9.452	-9.452	0.000	0.000	0.000	0.000
148	A	218	VAL	0	-0.059	-0.021	27.365	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	219	PRO	0	0.021	0.009	27.322	0.255	0.255	0.000	0.000	0.000	0.000
150	A	220	GLN	0	0.058	0.016	27.877	-0.454	-0.454	0.000	0.000	0.000	0.000
151	A	221	GLY	0	0.018	0.020	27.847	0.249	0.249	0.000	0.000	0.000	0.000
152	A	222	MET	0	-0.047	0.006	23.976	-0.609	-0.609	0.000	0.000	0.000	0.000
153	A	223	GLY	0	0.055	0.026	24.834	0.642	0.642	0.000	0.000	0.000	0.000
154	A	224	LEU	0	0.024	0.011	22.980	-0.561	-0.561	0.000	0.000	0.000	0.000
155	A	225	ILE	0	-0.012	-0.001	23.136	0.686	0.686	0.000	0.000	0.000	0.000
156	A	226	VAL	0	0.003	0.006	23.409	-0.567	-0.567	0.000	0.000	0.000	0.000
157	A	227	ARG	1	0.873	0.918	17.959	17.035	17.035	0.000	0.000	0.000	0.000
158	A	228	THR	0	0.023	-0.007	23.964	0.258	0.258	0.000	0.000	0.000	0.000
159	A	229	ALA	0	0.035	0.029	22.837	0.470	0.470	0.000	0.000	0.000	0.000
160	A	230	GLY	0	0.041	0.009	24.794	0.166	0.166	0.000	0.000	0.000	0.000
161	A	231	ALA	0	-0.042	-0.024	26.878	0.445	0.445	0.000	0.000	0.000	0.000
162	A	232	LYS	1	0.852	0.918	29.253	9.693	9.693	0.000	0.000	0.000	0.000
163	A	233	ARG	1	0.864	0.955	26.882	11.511	11.511	0.000	0.000	0.000	0.000
164	A	234	THR	0	0.054	0.006	30.000	0.381	0.381	0.000	0.000	0.000	0.000
165	A	235	LYS	1	0.979	0.986	30.930	8.424	8.424	0.000	0.000	0.000	0.000
166	A	236	ALA	0	0.052	0.025	31.629	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.720	-0.822	26.314	-12.192	-12.192	0.000	0.000	0.000	0.000
168	A	238	ILE	0	0.010	0.003	26.148	-0.497	-0.497	0.000	0.000	0.000	0.000
169	A	239	LYS	1	0.832	0.915	26.225	9.620	9.620	0.000	0.000	0.000	0.000
170	A	240	ARG	1	0.864	0.913	25.305	11.136	11.136	0.000	0.000	0.000	0.000
171	A	241	ASP	-1	-0.790	-0.885	21.305	-15.707	-15.707	0.000	0.000	0.000	0.000
172	A	242	TYR	0	0.021	-0.007	21.977	-0.784	-0.784	0.000	0.000	0.000	0.000
173	A	243	GLU	-1	-0.750	-0.849	23.333	-11.971	-11.971	0.000	0.000	0.000	0.000
174	A	244	TYR	0	-0.037	-0.006	14.569	0.195	0.195	0.000	0.000	0.000	0.000
175	A	245	LEU	0	0.015	-0.001	17.531	-0.557	-0.557	0.000	0.000	0.000	0.000
176	A	246	LEU	0	-0.007	-0.006	19.489	-0.420	-0.420	0.000	0.000	0.000	0.000
177	A	247	ARG	1	0.888	0.927	20.717	13.249	13.249	0.000	0.000	0.000	0.000
178	A	248	LEU	0	-0.003	0.018	13.135	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	249	TRP	0	0.030	0.004	16.389	-1.133	-1.133	0.000	0.000	0.000	0.000
180	A	250	GLU	-1	-0.835	-0.906	18.387	-14.084	-14.084	0.000	0.000	0.000	0.000
181	A	251	ASN	0	0.018	0.008	16.028	0.675	0.675	0.000	0.000	0.000	0.000
182	A	252	ILE	0	-0.020	0.001	12.972	-0.578	-0.578	0.000	0.000	0.000	0.000
183	A	253	ARG	1	0.829	0.894	15.438	13.878	13.878	0.000	0.000	0.000	0.000
184	A	254	GLU	-1	-0.845	-0.901	18.642	-14.880	-14.880	0.000	0.000	0.000	0.000
185	A	255	ASN	0	-0.001	-0.017	12.266	1.134	1.134	0.000	0.000	0.000	0.000
186	A	256	THR	0	-0.118	-0.069	15.358	-0.175	-0.175	0.000	0.000	0.000	0.000
187	A	257	LEU	0	-0.038	-0.013	16.771	0.402	0.402	0.000	0.000	0.000	0.000
188	A	258	HIS	0	-0.059	-0.017	17.561	0.700	0.700	0.000	0.000	0.000	0.000
189	A	259	SER	0	-0.026	-0.014	14.372	-1.458	-1.458	0.000	0.000	0.000	0.000
190	A	260	ILE	0	-0.010	-0.022	15.770	1.193	1.193	0.000	0.000	0.000	0.000
191	A	261	ALA	0	-0.044	-0.031	15.638	-0.865	-0.865	0.000	0.000	0.000	0.000
192	A	262	PRO	0	-0.078	-0.024	12.284	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.064	0.031	10.594	-0.583	-0.583	0.000	0.000	0.000	0.000
194	A	264	LEU	0	-0.019	-0.008	3.938	1.068	1.198	0.000	-0.019	-0.110	0.000
195	A	265	ILE	0	-0.031	-0.012	8.044	1.322	1.322	0.000	0.000	0.000	0.000
196	A	266	TYR	0	-0.018	-0.048	8.944	2.366	2.366	0.000	0.000	0.000	0.000
197	A	267	GLU	-1	-0.757	-0.841	1.709	-165.608	-173.279	31.603	-14.861	-9.071	-0.177
198	A	268	GLU	-1	-0.903	-0.935	6.068	-23.747	-23.747	0.000	0.000	0.000	0.000
199	A	269	GLU	-1	-0.968	-0.985	6.348	-36.253	-36.253	0.000	0.000	0.000	0.000
200	A	270	ASP	-1	-1.027	-0.995	8.279	-26.323	-26.323	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LYS)