FMO DATABASE

FMODB ID: 5J6LZ

Calculation Name: 4INK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4INK

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC5

Base Structure: X-ray

Registration Date: 2023-09-23

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301931.432583
FMO2-HF: Nuclear repulsion	2225192.503375
FMO2-HF: Total energy	-76738.929207
FMO2-MP2: Total energy	-76965.269579

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:GLU)

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

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.
-66.162	-63.538	0.151	-1.481	-1.295	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.938 / q_NPA : -0.971

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].
3	A	3	SER	0	-0.012	-0.004	3.029	0.558	3.182	0.151	-1.481	-1.295
4	A	4	VAL	0	0.040	0.016	5.658	-2.616	-2.616	0.000	0.000	0.000
5	A	5	LYS	1	0.913	0.959	7.009	-26.144	-26.144	0.000	0.000	0.000
6	A	6	LEU	0	0.022	0.016	11.700	-0.696	-0.696	0.000	0.000	0.000
7	A	7	ILE	0	-0.042	-0.014	14.820	0.070	0.070	0.000	0.000	0.000
8	A	8	THR	0	0.017	0.005	17.413	-0.605	-0.605	0.000	0.000	0.000
9	A	9	ASN	0	0.028	0.003	19.832	-0.911	-0.911	0.000	0.000	0.000
10	A	10	THR	0	0.024	-0.001	20.939	0.207	0.207	0.000	0.000	0.000
11	A	11	ASN	0	-0.056	-0.035	22.780	-0.270	-0.270	0.000	0.000	0.000
12	A	12	VAL	0	0.031	0.020	20.335	-0.362	-0.362	0.000	0.000	0.000
13	A	13	ALA	0	0.025	0.038	21.767	0.310	0.310	0.000	0.000	0.000
14	A	14	PRO	0	0.018	-0.006	16.968	0.163	0.163	0.000	0.000	0.000
15	A	15	TYR	0	0.039	-0.020	14.390	-0.584	-0.584	0.000	0.000	0.000
16	A	16	SER	0	-0.013	-0.018	20.727	-0.186	-0.186	0.000	0.000	0.000
17	A	17	GLY	0	-0.001	0.006	23.188	-0.534	-0.534	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	0.000	20.313	-0.137	-0.137	0.000	0.000	0.000
19	A	19	THR	0	-0.033	-0.051	23.788	-0.226	-0.226	0.000	0.000	0.000
20	A	20	TRP	0	-0.033	-0.004	23.806	0.496	0.496	0.000	0.000	0.000
21	A	21	MET	0	0.007	0.005	27.229	-0.413	-0.413	0.000	0.000	0.000
22	A	22	GLY	0	0.049	0.035	29.120	-0.339	-0.339	0.000	0.000	0.000
23	A	23	ALA	0	-0.027	-0.027	28.576	0.062	0.062	0.000	0.000	0.000
24	A	24	GLY	0	0.026	0.016	25.038	0.265	0.265	0.000	0.000	0.000
25	A	25	THR	0	-0.036	-0.010	21.451	-0.238	-0.238	0.000	0.000	0.000
26	A	26	GLY	0	0.052	0.039	24.430	-0.282	-0.282	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.007	23.020	0.343	0.343	0.000	0.000	0.000
28	A	28	VAL	0	-0.014	0.006	25.455	-0.343	-0.343	0.000	0.000	0.000
29	A	29	VAL	0	0.032	0.012	26.626	0.256	0.256	0.000	0.000	0.000
30	A	30	GLY	0	0.005	-0.007	28.923	-0.183	-0.183	0.000	0.000	0.000
31	A	31	ASN	0	-0.121	-0.077	32.266	0.137	0.137	0.000	0.000	0.000
32	A	32	HIS	1	0.869	0.935	34.900	-7.816	-7.816	0.000	0.000	0.000
33	A	33	THR	0	0.022	-0.008	32.263	-0.192	-0.192	0.000	0.000	0.000
34	A	34	ILE	0	-0.027	-0.018	28.487	0.244	0.244	0.000	0.000	0.000
35	A	35	ILE	0	0.021	0.025	26.361	-0.299	-0.299	0.000	0.000	0.000
36	A	36	THR	0	0.018	-0.020	26.457	0.305	0.305	0.000	0.000	0.000
37	A	37	ASN	0	-0.040	-0.039	24.381	0.217	0.217	0.000	0.000	0.000
38	A	38	LYS	1	0.921	0.969	28.154	-9.423	-9.423	0.000	0.000	0.000
39	A	39	HIS	0	-0.076	-0.067	25.073	-0.080	-0.080	0.000	0.000	0.000
40	A	40	VAL	0	-0.058	-0.018	26.720	-0.101	-0.101	0.000	0.000	0.000
41	A	41	THR	0	-0.003	-0.050	29.984	-0.074	-0.074	0.000	0.000	0.000
42	A	42	TYR	0	-0.021	0.018	33.401	-0.304	-0.304	0.000	0.000	0.000
43	A	43	HIS	0	0.017	-0.002	34.782	-0.385	-0.385	0.000	0.000	0.000
44	A	44	MET	0	-0.035	0.016	33.285	-0.048	-0.048	0.000	0.000	0.000
45	A	45	LYS	1	0.826	0.908	36.841	-8.060	-8.060	0.000	0.000	0.000
46	A	46	VAL	0	0.014	-0.005	39.611	0.116	0.116	0.000	0.000	0.000
47	A	47	GLY	0	-0.008	0.001	41.234	-0.133	-0.133	0.000	0.000	0.000
48	A	48	ASP	-1	-0.806	-0.890	37.011	8.079	8.079	0.000	0.000	0.000
49	A	49	GLU	-1	-0.835	-0.898	36.350	7.842	7.842	0.000	0.000	0.000
50	A	50	ILE	0	0.009	0.023	31.443	0.226	0.226	0.000	0.000	0.000
51	A	51	LYS	1	0.871	0.929	29.471	-9.884	-9.884	0.000	0.000	0.000
52	A	52	ALA	0	0.018	0.013	28.947	0.367	0.367	0.000	0.000	0.000
53	A	53	HIS	1	0.850	0.937	24.501	-10.901	-10.901	0.000	0.000	0.000
54	A	54	PRO	0	-0.040	0.001	26.013	-0.049	-0.049	0.000	0.000	0.000
55	A	55	ASN	0	0.001	0.009	23.039	0.817	0.817	0.000	0.000	0.000
56	A	56	GLY	0	0.072	0.036	24.879	-0.208	-0.208	0.000	0.000	0.000
57	A	57	PHE	0	-0.025	-0.015	25.968	-0.343	-0.343	0.000	0.000	0.000
58	A	58	TYR	0	0.007	-0.012	28.673	-0.220	-0.220	0.000	0.000	0.000
59	A	59	ASN	0	0.005	0.024	28.579	-0.149	-0.149	0.000	0.000	0.000
60	A	60	ASN	0	0.033	-0.006	30.306	0.264	0.264	0.000	0.000	0.000
61	A	61	GLY	0	0.066	0.059	29.100	-0.025	-0.025	0.000	0.000	0.000
62	A	62	GLY	0	-0.011	-0.016	29.561	-0.304	-0.304	0.000	0.000	0.000
63	A	63	GLY	0	-0.039	-0.023	31.197	-0.350	-0.350	0.000	0.000	0.000
64	A	64	LEU	0	-0.032	-0.008	33.028	0.269	0.269	0.000	0.000	0.000
65	A	65	TYR	0	-0.011	-0.012	33.573	-0.301	-0.301	0.000	0.000	0.000
66	A	66	LYS	1	0.900	0.953	36.598	-7.225	-7.225	0.000	0.000	0.000
67	A	67	VAL	0	0.012	0.005	35.852	-0.013	-0.013	0.000	0.000	0.000
68	A	68	THR	0	-0.010	-0.015	38.482	-0.155	-0.155	0.000	0.000	0.000
69	A	69	LYS	1	0.889	0.958	38.996	-7.833	-7.833	0.000	0.000	0.000
70	A	70	ILE	0	0.044	0.025	35.620	0.232	0.232	0.000	0.000	0.000
71	A	71	VAL	0	-0.045	-0.023	36.003	-0.251	-0.251	0.000	0.000	0.000
72	A	72	ASP	-1	-0.791	-0.885	34.543	9.044	9.044	0.000	0.000	0.000
73	A	73	TYR	0	-0.063	-0.022	32.079	-0.335	-0.335	0.000	0.000	0.000
74	A	74	PRO	0	0.009	-0.008	34.545	0.049	0.049	0.000	0.000	0.000
75	A	75	GLY	0	0.009	0.022	34.547	-0.092	-0.092	0.000	0.000	0.000
76	A	76	LYS	1	0.876	0.904	30.261	-9.814	-9.814	0.000	0.000	0.000
77	A	77	GLU	-1	-0.787	-0.868	27.840	10.314	10.314	0.000	0.000	0.000
78	A	78	ASP	-1	-0.721	-0.854	26.792	10.630	10.630	0.000	0.000	0.000
79	A	79	ILE	0	-0.051	-0.020	27.033	0.403	0.403	0.000	0.000	0.000
80	A	80	ALA	0	0.031	0.017	29.143	-0.395	-0.395	0.000	0.000	0.000
81	A	81	VAL	0	-0.036	-0.013	30.375	0.303	0.303	0.000	0.000	0.000
82	A	82	VAL	0	0.005	0.002	32.463	-0.253	-0.253	0.000	0.000	0.000
83	A	83	GLN	0	-0.090	-0.051	33.780	-0.046	-0.046	0.000	0.000	0.000
84	A	84	VAL	0	0.027	0.014	34.568	-0.056	-0.056	0.000	0.000	0.000
85	A	85	GLU	-1	-0.901	-0.957	37.406	7.049	7.049	0.000	0.000	0.000
86	A	86	GLU	-1	-0.843	-0.917	38.437	7.537	7.537	0.000	0.000	0.000
87	A	87	LYS	1	0.809	0.913	38.859	-7.088	-7.088	0.000	0.000	0.000
88	A	88	SER	0	0.010	-0.017	37.690	-0.021	-0.021	0.000	0.000	0.000
89	A	89	THR	0	-0.029	-0.030	38.980	-0.290	-0.290	0.000	0.000	0.000
90	A	90	GLN	0	0.022	0.029	38.109	-0.296	-0.296	0.000	0.000	0.000
91	A	91	PRO	0	0.028	0.009	36.436	0.252	0.252	0.000	0.000	0.000
92	A	92	LYS	1	0.933	0.971	39.440	-6.995	-6.995	0.000	0.000	0.000
93	A	93	GLY	0	0.027	0.004	41.595	0.014	0.014	0.000	0.000	0.000
94	A	94	ARG	1	0.866	0.942	33.160	-8.635	-8.635	0.000	0.000	0.000
95	A	95	LYS	1	0.863	0.922	37.812	-7.346	-7.346	0.000	0.000	0.000
96	A	96	PHE	0	0.105	0.042	30.958	0.139	0.139	0.000	0.000	0.000
97	A	97	LYS	1	0.841	0.902	33.125	-7.544	-7.544	0.000	0.000	0.000
98	A	98	ASP	-1	-0.844	-0.897	33.053	8.002	8.002	0.000	0.000	0.000
99	A	99	PHE	0	-0.014	-0.009	31.586	0.084	0.084	0.000	0.000	0.000
100	A	100	THR	0	-0.037	-0.010	28.436	0.326	0.326	0.000	0.000	0.000
101	A	101	SER	0	0.035	0.038	24.728	-0.155	-0.155	0.000	0.000	0.000
102	A	102	LYS	1	0.895	0.945	27.111	-8.995	-8.995	0.000	0.000	0.000
103	A	103	PHE	0	-0.018	-0.008	19.952	0.122	0.122	0.000	0.000	0.000
104	A	104	ASN	0	0.001	0.010	24.446	-0.580	-0.580	0.000	0.000	0.000
105	A	105	ILE	0	-0.022	-0.019	23.663	0.472	0.472	0.000	0.000	0.000
106	A	106	ALA	0	0.037	0.025	20.817	-0.254	-0.254	0.000	0.000	0.000
107	A	107	SER	0	-0.043	-0.031	22.894	-0.223	-0.223	0.000	0.000	0.000
108	A	108	GLU	-1	-0.916	-0.939	21.904	11.243	11.243	0.000	0.000	0.000
109	A	109	ALA	0	0.005	0.002	17.661	0.379	0.379	0.000	0.000	0.000
110	A	110	LYS	1	0.879	0.924	15.521	-16.290	-16.290	0.000	0.000	0.000
111	A	111	GLU	-1	-0.907	-0.965	15.027	17.621	17.621	0.000	0.000	0.000
112	A	112	ASN	0	-0.016	-0.016	11.142	1.794	1.794	0.000	0.000	0.000
113	A	113	GLU	-1	-0.866	-0.895	10.707	16.959	16.959	0.000	0.000	0.000
114	A	114	PRO	0	0.011	0.004	8.419	0.671	0.671	0.000	0.000	0.000
115	A	115	ILE	0	-0.062	-0.032	9.457	-1.869	-1.869	0.000	0.000	0.000
116	A	116	SER	0	-0.066	-0.061	9.748	1.487	1.487	0.000	0.000	0.000
117	A	117	VAL	0	0.041	0.021	11.966	-1.370	-1.370	0.000	0.000	0.000
118	A	118	ILE	0	-0.024	-0.012	14.290	0.617	0.617	0.000	0.000	0.000
119	A	119	GLY	0	0.040	0.008	16.855	-0.825	-0.825	0.000	0.000	0.000
120	A	120	TYR	0	-0.052	-0.047	18.639	0.395	0.395	0.000	0.000	0.000
121	A	121	PRO	0	0.016	0.026	15.467	-0.556	-0.556	0.000	0.000	0.000
122	A	122	ASN	0	0.024	0.017	18.484	-0.912	-0.912	0.000	0.000	0.000
123	A	123	PRO	0	0.039	0.029	20.493	-0.072	-0.072	0.000	0.000	0.000
124	A	124	ASN	0	0.035	0.008	23.272	-0.477	-0.477	0.000	0.000	0.000
125	A	125	GLY	0	0.001	-0.003	21.739	-0.314	-0.314	0.000	0.000	0.000
126	A	126	ASN	0	0.018	0.007	17.164	0.174	0.174	0.000	0.000	0.000
127	A	127	LYS	1	0.877	0.949	21.113	-11.941	-11.941	0.000	0.000	0.000
128	A	128	LEU	0	-0.014	-0.015	23.640	-0.293	-0.293	0.000	0.000	0.000
129	A	129	GLN	0	-0.002	0.002	20.172	-0.321	-0.321	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.002	18.608	0.306	0.306	0.000	0.000	0.000
131	A	131	TYR	0	-0.002	-0.026	13.775	0.161	0.161	0.000	0.000	0.000
132	A	132	GLU	-1	-0.746	-0.822	11.297	17.860	17.860	0.000	0.000	0.000
133	A	133	SER	0	-0.027	-0.022	9.993	2.138	2.138	0.000	0.000	0.000
134	A	134	THR	0	0.022	-0.003	5.368	-1.201	-1.201	0.000	0.000	0.000
135	A	135	GLY	0	0.048	0.016	6.416	2.533	2.533	0.000	0.000	0.000
136	A	136	LYS	1	0.880	0.942	6.940	-30.153	-30.153	0.000	0.000	0.000
137	A	137	VAL	0	0.006	0.023	9.291	-0.238	-0.238	0.000	0.000	0.000
138	A	138	LEU	0	-0.054	-0.023	10.072	0.243	0.243	0.000	0.000	0.000
139	A	139	SER	0	0.008	-0.004	13.642	-0.960	-0.960	0.000	0.000	0.000
140	A	140	VAL	0	0.023	0.006	17.352	0.290	0.290	0.000	0.000	0.000
141	A	141	ASN	0	0.000	0.015	20.171	-0.800	-0.800	0.000	0.000	0.000
142	A	142	GLY	0	0.032	0.015	23.411	-0.039	-0.039	0.000	0.000	0.000
143	A	143	ASN	0	-0.074	-0.049	25.136	0.273	0.273	0.000	0.000	0.000
144	A	144	ILE	0	0.007	0.006	20.659	0.071	0.071	0.000	0.000	0.000
145	A	145	VAL	0	0.002	0.012	16.200	0.124	0.124	0.000	0.000	0.000
146	A	146	THR	0	-0.005	0.002	14.858	-0.036	-0.036	0.000	0.000	0.000
147	A	147	SER	0	-0.014	-0.032	11.266	0.666	0.666	0.000	0.000	0.000
148	A	148	ASP	-1	-0.817	-0.925	7.515	31.634	31.634	0.000	0.000	0.000
149	A	149	ALA	0	-0.001	0.019	8.978	2.094	2.094	0.000	0.000	0.000
150	A	150	VAL	0	0.008	0.029	8.581	-2.023	-2.023	0.000	0.000	0.000
151	A	151	VAL	0	0.006	0.002	11.257	-1.155	-1.155	0.000	0.000	0.000
152	A	152	GLN	0	-0.002	-0.017	14.079	-0.874	-0.874	0.000	0.000	0.000
153	A	153	PRO	0	0.044	0.024	17.530	-0.511	-0.511	0.000	0.000	0.000
154	A	154	GLY	0	0.028	0.014	21.074	0.087	0.087	0.000	0.000	0.000
155	A	155	SER	0	0.029	0.009	17.370	-0.083	-0.083	0.000	0.000	0.000
156	A	156	SER	0	-0.014	0.026	19.817	0.344	0.344	0.000	0.000	0.000
157	A	157	GLY	0	0.065	0.029	22.544	-0.331	-0.331	0.000	0.000	0.000
158	A	158	SER	0	-0.053	-0.063	18.654	-0.222	-0.222	0.000	0.000	0.000
159	A	159	PRO	0	-0.036	0.006	19.230	0.037	0.037	0.000	0.000	0.000
160	A	160	ILE	0	0.003	-0.002	14.083	0.780	0.780	0.000	0.000	0.000
161	A	161	LEU	0	-0.037	-0.015	15.346	-0.956	-0.956	0.000	0.000	0.000
162	A	162	ASN	0	0.082	0.020	14.271	1.193	1.193	0.000	0.000	0.000
163	A	163	SER	0	0.025	0.003	13.188	-0.277	-0.277	0.000	0.000	0.000
164	A	164	LYS	1	0.922	0.971	14.535	-12.379	-12.379	0.000	0.000	0.000
165	A	165	ARG	1	0.797	0.883	13.330	-17.647	-17.647	0.000	0.000	0.000
166	A	166	GLU	-1	-0.876	-0.921	18.221	11.852	11.852	0.000	0.000	0.000
167	A	167	ALA	0	-0.001	-0.006	18.986	0.700	0.700	0.000	0.000	0.000
168	A	168	ILE	0	0.022	-0.004	16.000	-0.591	-0.591	0.000	0.000	0.000
169	A	169	GLY	0	0.042	0.008	20.149	-0.256	-0.256	0.000	0.000	0.000
170	A	170	VAL	0	-0.048	-0.007	20.839	0.198	0.198	0.000	0.000	0.000
171	A	171	MET	0	-0.019	0.005	16.079	-0.121	-0.121	0.000	0.000	0.000
172	A	172	TYR	0	-0.011	-0.006	20.311	-0.521	-0.521	0.000	0.000	0.000
173	A	173	ALA	0	0.006	0.013	20.709	-0.441	-0.441	0.000	0.000	0.000
174	A	174	SER	0	0.013	-0.001	17.680	1.213	1.213	0.000	0.000	0.000
175	A	175	ASP	-1	-0.719	-0.847	15.537	19.078	19.078	0.000	0.000	0.000
176	A	176	LYS	1	0.861	0.930	16.064	-18.929	-18.929	0.000	0.000	0.000
177	A	177	PRO	0	0.023	0.017	18.998	0.042	0.042	0.000	0.000	0.000
178	A	178	THR	0	-0.027	-0.029	20.573	-0.264	-0.264	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.002	17.522	0.456	0.456	0.000	0.000	0.000
180	A	180	GLU	-1	-0.889	-0.945	11.351	24.681	24.681	0.000	0.000	0.000
181	A	181	SER	0	0.004	0.020	12.745	-0.115	-0.115	0.000	0.000	0.000
182	A	182	THR	0	-0.053	-0.032	10.707	1.946	1.946	0.000	0.000	0.000
183	A	183	ARG	1	0.854	0.919	9.928	-24.405	-24.405	0.000	0.000	0.000
184	A	184	SER	0	-0.010	-0.003	13.198	-1.444	-1.444	0.000	0.000	0.000
185	A	185	PHE	0	0.018	0.000	15.567	0.305	0.305	0.000	0.000	0.000
186	A	186	ALA	0	0.029	0.004	18.408	-0.332	-0.332	0.000	0.000	0.000
187	A	187	VAL	0	0.019	0.011	20.251	-0.154	-0.154	0.000	0.000	0.000
188	A	188	TYR	0	-0.007	-0.008	21.184	0.184	0.184	0.000	0.000	0.000
189	A	189	PHE	0	-0.017	-0.007	22.923	-0.557	-0.557	0.000	0.000	0.000
190	A	190	SER	0	0.058	0.011	24.995	-0.102	-0.102	0.000	0.000	0.000
191	A	191	PRO	0	0.028	-0.005	27.041	-0.147	-0.147	0.000	0.000	0.000
192	A	192	GLU	-1	-0.860	-0.918	30.487	9.352	9.352	0.000	0.000	0.000
193	A	193	ILE	0	0.015	0.015	27.256	-0.208	-0.208	0.000	0.000	0.000
194	A	194	LYS	1	0.839	0.902	25.997	-10.832	-10.832	0.000	0.000	0.000
195	A	195	LYS	1	0.883	0.940	30.090	-8.007	-8.007	0.000	0.000	0.000
196	A	196	PHE	0	0.002	0.008	31.538	-0.242	-0.242	0.000	0.000	0.000
197	A	197	ILE	0	0.037	0.010	27.620	-0.154	-0.154	0.000	0.000	0.000
198	A	198	ALA	0	-0.006	-0.005	32.050	-0.176	-0.176	0.000	0.000	0.000
199	A	199	ASP	-1	-0.846	-0.935	34.287	7.550	7.550	0.000	0.000	0.000
200	A	200	ASN	0	-0.067	-0.031	35.281	-0.408	-0.408	0.000	0.000	0.000
201	A	201	LEU	0	0.032	0.019	32.262	0.095	0.095	0.000	0.000	0.000
202	A	202	ASP	-1	-0.807	-0.877	35.312	8.314	8.314	0.000	0.000	0.000
203	A	203	LYS	1	0.892	0.981	37.661	-7.748	-7.748	0.000	0.000	0.000

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