FMO DATABASE

FMODB ID: R8Q18

Calculation Name: 3U5R-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U5R

Chain ID: E

ChEMBL ID:

UniProt ID: Q92MN6

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1876865.768211
FMO2-HF: Nuclear repulsion	1809208.548815
FMO2-HF: Total energy	-67657.219396
FMO2-MP2: Total energy	-67857.426679

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(E:26:LYS)

Summations of interaction energy for fragment #1(E:26: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.
-26.743	-18.217	4.133	-5.151	-7.509	-0.042

Interaction energy analysis for fragmet #1(E:26:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.952

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	E	28	GLN	0	0.030	0.015	3.735	-3.170	-0.802	-0.011	-1.272	-1.085	0.001
4	E	29	SER	0	0.059	0.018	6.321	0.620	0.620	0.000	0.000	0.000	0.000
5	E	30	ASN	0	-0.032	-0.014	9.717	-0.452	-0.452	0.000	0.000	0.000	0.000
6	E	31	SER	0	0.006	0.004	12.507	0.152	0.152	0.000	0.000	0.000	0.000
7	E	32	ILE	0	-0.043	-0.011	15.364	0.911	0.911	0.000	0.000	0.000	0.000
8	E	33	THR	0	0.010	0.006	17.726	-0.139	-0.139	0.000	0.000	0.000	0.000
9	E	34	LEU	0	0.044	0.038	19.938	0.186	0.186	0.000	0.000	0.000	0.000
10	E	35	GLY	0	-0.008	-0.007	22.637	0.334	0.334	0.000	0.000	0.000	0.000
11	E	36	THR	0	-0.057	-0.047	22.760	0.538	0.538	0.000	0.000	0.000	0.000
12	E	37	ARG	1	0.828	0.874	24.698	9.506	9.506	0.000	0.000	0.000	0.000
13	E	38	ALA	0	0.007	0.012	23.796	-0.425	-0.425	0.000	0.000	0.000	0.000
14	E	39	ALA	0	-0.016	0.003	23.040	0.470	0.470	0.000	0.000	0.000	0.000
15	E	40	ASP	-1	-0.797	-0.908	24.635	-10.424	-10.424	0.000	0.000	0.000	0.000
16	E	41	PHE	0	-0.088	-0.044	23.772	-0.365	-0.365	0.000	0.000	0.000	0.000
17	E	42	VAL	0	0.036	0.014	26.041	0.339	0.339	0.000	0.000	0.000	0.000
18	E	43	LEU	0	-0.042	-0.012	21.372	-0.299	-0.299	0.000	0.000	0.000	0.000
19	E	44	PRO	0	0.023	0.026	24.412	0.258	0.258	0.000	0.000	0.000	0.000
20	E	45	ASP	-1	-0.721	-0.862	24.424	-11.001	-11.001	0.000	0.000	0.000	0.000
21	E	46	ALA	0	-0.034	-0.034	24.619	0.149	0.149	0.000	0.000	0.000	0.000
22	E	47	GLY	0	-0.065	-0.020	26.279	0.162	0.162	0.000	0.000	0.000	0.000
23	E	48	GLY	0	-0.030	-0.008	28.810	0.323	0.323	0.000	0.000	0.000	0.000
24	E	49	ASN	0	-0.088	-0.056	30.030	0.474	0.474	0.000	0.000	0.000	0.000
25	E	50	LEU	0	-0.022	-0.017	28.796	-0.403	-0.403	0.000	0.000	0.000	0.000
26	E	51	PHE	0	-0.005	-0.003	26.771	0.212	0.212	0.000	0.000	0.000	0.000
27	E	52	THR	0	-0.012	-0.032	27.524	-0.263	-0.263	0.000	0.000	0.000	0.000
28	E	53	LEU	0	-0.012	-0.018	25.442	-0.046	-0.046	0.000	0.000	0.000	0.000
29	E	54	ALA	0	-0.024	-0.003	28.897	0.150	0.150	0.000	0.000	0.000	0.000
30	E	55	GLU	-1	-0.830	-0.897	30.247	-9.112	-9.112	0.000	0.000	0.000	0.000
31	E	56	PHE	0	0.004	-0.005	26.392	-0.069	-0.069	0.000	0.000	0.000	0.000
32	E	57	LYS	1	0.853	0.921	30.323	8.201	8.201	0.000	0.000	0.000	0.000
33	E	58	ASP	-1	-0.838	-0.906	32.997	-8.334	-8.334	0.000	0.000	0.000	0.000
34	E	59	SER	0	0.001	0.028	30.108	0.143	0.143	0.000	0.000	0.000	0.000
35	E	60	PRO	0	-0.027	-0.012	31.132	-0.119	-0.119	0.000	0.000	0.000	0.000
36	E	61	ALA	0	0.035	0.021	26.251	-0.111	-0.111	0.000	0.000	0.000	0.000
37	E	62	LEU	0	-0.006	-0.003	24.205	0.197	0.197	0.000	0.000	0.000	0.000
38	E	63	LEU	0	-0.008	0.003	18.037	-0.309	-0.309	0.000	0.000	0.000	0.000
39	E	64	VAL	0	0.026	0.018	18.440	0.200	0.200	0.000	0.000	0.000	0.000
40	E	65	ALA	0	-0.007	-0.010	15.971	-0.649	-0.649	0.000	0.000	0.000	0.000
41	E	66	PHE	0	0.030	0.025	12.845	0.258	0.258	0.000	0.000	0.000	0.000
42	E	67	ILE	0	-0.002	-0.029	11.731	-1.955	-1.955	0.000	0.000	0.000	0.000
43	E	68	SER	0	-0.030	-0.056	10.370	-0.498	-0.498	0.000	0.000	0.000	0.000
44	E	69	ASN	0	0.048	0.008	12.298	0.023	0.023	0.000	0.000	0.000	0.000
45	E	70	ARG	1	0.823	0.889	12.094	21.615	21.615	0.000	0.000	0.000	0.000
46	E	71	CYS	0	-0.054	0.010	6.245	-3.254	-3.254	0.000	0.000	0.000	0.000
47	E	72	PRO	0	0.036	0.004	6.151	0.972	0.972	0.000	0.000	0.000	0.000
48	E	73	PHE	0	0.034	-0.005	2.516	-2.855	-1.241	1.553	-0.819	-2.348	-0.011
49	E	74	VAL	0	0.004	0.006	6.963	1.437	1.437	0.000	0.000	0.000	0.000
50	E	75	VAL	0	-0.018	-0.014	10.198	1.570	1.570	0.000	0.000	0.000	0.000
51	E	76	LEU	0	-0.037	-0.008	9.635	1.034	1.034	0.000	0.000	0.000	0.000
52	E	77	ILE	0	0.008	-0.003	11.484	0.995	0.995	0.000	0.000	0.000	0.000
53	E	78	ARG	1	0.847	0.939	13.839	18.193	18.193	0.000	0.000	0.000	0.000
54	E	79	GLU	-1	-0.840	-0.938	15.825	-15.211	-15.211	0.000	0.000	0.000	0.000
55	E	80	ALA	0	-0.017	-0.004	16.829	0.739	0.739	0.000	0.000	0.000	0.000
56	E	81	LEU	0	0.006	-0.001	15.599	0.548	0.548	0.000	0.000	0.000	0.000
57	E	82	ALA	0	0.003	0.008	18.466	0.572	0.572	0.000	0.000	0.000	0.000
58	E	83	LYS	1	0.880	0.950	21.398	11.784	11.784	0.000	0.000	0.000	0.000
59	E	84	PHE	0	0.004	-0.007	20.480	0.431	0.431	0.000	0.000	0.000	0.000
60	E	85	ALA	0	-0.010	-0.011	22.309	0.384	0.384	0.000	0.000	0.000	0.000
61	E	86	GLY	0	0.001	0.002	23.932	0.449	0.449	0.000	0.000	0.000	0.000
62	E	87	ASP	-1	-0.824	-0.904	25.124	-10.972	-10.972	0.000	0.000	0.000	0.000
63	E	88	TYR	0	-0.036	-0.038	23.868	0.212	0.212	0.000	0.000	0.000	0.000
64	E	89	ALA	0	0.037	0.024	28.197	0.207	0.207	0.000	0.000	0.000	0.000
65	E	90	GLY	0	-0.034	-0.016	29.811	0.226	0.226	0.000	0.000	0.000	0.000
66	E	91	GLN	0	-0.057	-0.039	30.291	0.315	0.315	0.000	0.000	0.000	0.000
67	E	92	GLY	0	-0.002	-0.003	31.300	0.144	0.144	0.000	0.000	0.000	0.000
68	E	93	LEU	0	-0.028	-0.014	23.357	-0.094	-0.094	0.000	0.000	0.000	0.000
69	E	94	ALA	0	0.002	0.017	27.270	0.058	0.058	0.000	0.000	0.000	0.000
70	E	95	VAL	0	-0.002	-0.017	21.222	-0.387	-0.387	0.000	0.000	0.000	0.000
71	E	96	VAL	0	0.006	0.012	21.765	0.346	0.346	0.000	0.000	0.000	0.000
72	E	97	ALA	0	0.007	0.010	17.982	-0.611	-0.611	0.000	0.000	0.000	0.000
73	E	98	ILE	0	0.019	0.002	17.071	0.611	0.611	0.000	0.000	0.000	0.000
74	E	99	ASN	0	0.001	-0.007	14.711	-1.494	-1.494	0.000	0.000	0.000	0.000
75	E	100	SER	0	0.016	-0.033	13.988	0.534	0.534	0.000	0.000	0.000	0.000
76	E	101	ASN	0	-0.028	-0.008	9.616	-0.512	-0.512	0.000	0.000	0.000	0.000
77	E	102	ASP	-1	-0.788	-0.901	13.199	-15.573	-15.573	0.000	0.000	0.000	0.000
78	E	103	ALA	0	-0.004	-0.013	15.242	-0.563	-0.563	0.000	0.000	0.000	0.000
79	E	104	GLN	0	-0.047	-0.019	17.602	0.581	0.581	0.000	0.000	0.000	0.000
80	E	105	ALA	0	-0.022	-0.007	14.087	0.138	0.138	0.000	0.000	0.000	0.000
81	E	106	PHE	0	-0.023	-0.013	10.108	-1.362	-1.362	0.000	0.000	0.000	0.000
82	E	107	PRO	0	0.087	0.047	15.123	0.226	0.226	0.000	0.000	0.000	0.000
83	E	108	GLU	-1	-0.825	-0.895	14.107	-19.093	-19.093	0.000	0.000	0.000	0.000
84	E	109	GLU	-1	-0.727	-0.795	11.852	-21.559	-21.559	0.000	0.000	0.000	0.000
85	E	110	THR	0	-0.002	-0.009	16.260	0.598	0.598	0.000	0.000	0.000	0.000
86	E	111	LEU	0	0.022	0.007	20.012	-0.218	-0.218	0.000	0.000	0.000	0.000
87	E	112	GLU	-1	-0.788	-0.852	22.439	-12.063	-12.063	0.000	0.000	0.000	0.000
88	E	113	ARG	1	0.836	0.880	19.574	13.164	13.164	0.000	0.000	0.000	0.000
89	E	114	VAL	0	0.000	0.009	18.510	-0.218	-0.218	0.000	0.000	0.000	0.000
90	E	115	GLY	0	0.042	0.010	20.736	0.141	0.141	0.000	0.000	0.000	0.000
91	E	116	ALA	0	-0.072	-0.037	22.407	0.305	0.305	0.000	0.000	0.000	0.000
92	E	117	GLU	-1	-0.820	-0.891	17.034	-16.435	-16.435	0.000	0.000	0.000	0.000
93	E	118	VAL	0	-0.007	0.000	20.794	0.125	0.125	0.000	0.000	0.000	0.000
94	E	119	LYS	1	0.898	0.945	23.319	10.570	10.570	0.000	0.000	0.000	0.000
95	E	120	ALA	0	-0.033	-0.005	21.947	0.312	0.312	0.000	0.000	0.000	0.000
96	E	121	TYR	0	-0.021	-0.014	18.998	-0.039	-0.039	0.000	0.000	0.000	0.000
97	E	122	GLY	0	0.010	0.017	22.143	-0.119	-0.119	0.000	0.000	0.000	0.000
98	E	123	TYR	0	-0.052	-0.042	17.117	-0.082	-0.082	0.000	0.000	0.000	0.000
99	E	124	GLY	0	0.013	0.018	23.138	0.283	0.283	0.000	0.000	0.000	0.000
100	E	125	PHE	0	-0.037	-0.031	19.147	0.198	0.198	0.000	0.000	0.000	0.000
101	E	126	PRO	0	0.012	0.022	24.187	-0.203	-0.203	0.000	0.000	0.000	0.000
102	E	127	TYR	0	-0.011	-0.025	16.103	-0.733	-0.733	0.000	0.000	0.000	0.000
103	E	128	LEU	0	-0.006	0.000	20.672	0.363	0.363	0.000	0.000	0.000	0.000
104	E	129	LYS	1	0.757	0.862	16.385	15.708	15.708	0.000	0.000	0.000	0.000
105	E	130	ASP	-1	-0.702	-0.826	18.110	-14.372	-14.372	0.000	0.000	0.000	0.000
106	E	131	ALA	0	0.003	-0.008	18.543	-0.700	-0.700	0.000	0.000	0.000	0.000
107	E	132	SER	0	0.011	0.013	19.756	-0.427	-0.427	0.000	0.000	0.000	0.000
108	E	133	GLN	0	-0.024	-0.027	14.284	-0.090	-0.090	0.000	0.000	0.000	0.000
109	E	134	SER	0	-0.027	-0.004	17.743	-0.194	-0.194	0.000	0.000	0.000	0.000
110	E	135	VAL	0	0.047	0.019	19.707	0.079	0.079	0.000	0.000	0.000	0.000
111	E	136	ALA	0	0.012	0.000	14.228	-0.148	-0.148	0.000	0.000	0.000	0.000
112	E	137	LYS	1	0.840	0.924	16.108	15.567	15.567	0.000	0.000	0.000	0.000
113	E	138	ALA	0	-0.025	-0.007	17.485	0.042	0.042	0.000	0.000	0.000	0.000
114	E	139	TYR	0	-0.046	-0.043	17.610	0.293	0.293	0.000	0.000	0.000	0.000
115	E	140	GLY	0	0.013	0.019	16.077	-0.210	-0.210	0.000	0.000	0.000	0.000
116	E	141	ALA	0	-0.013	0.011	12.773	-1.021	-1.021	0.000	0.000	0.000	0.000
117	E	142	ALA	0	-0.012	-0.007	9.015	0.009	0.009	0.000	0.000	0.000	0.000
118	E	143	CYS	0	-0.110	-0.064	5.817	-2.555	-2.555	0.000	0.000	0.000	0.000
119	E	144	THR	0	-0.004	0.031	6.625	3.255	3.255	0.000	0.000	0.000	0.000
120	E	145	PRO	0	0.027	0.008	7.045	-3.436	-3.436	0.000	0.000	0.000	0.000
121	E	146	ASP	-1	-0.768	-0.896	8.945	-24.126	-24.126	0.000	0.000	0.000	0.000
122	E	147	PHE	0	0.019	0.020	11.411	1.087	1.087	0.000	0.000	0.000	0.000
123	E	148	PHE	0	0.010	0.005	14.396	-0.213	-0.213	0.000	0.000	0.000	0.000
124	E	149	LEU	0	0.014	0.021	18.116	0.443	0.443	0.000	0.000	0.000	0.000
125	E	150	TYR	0	0.009	-0.001	21.003	-0.099	-0.099	0.000	0.000	0.000	0.000
126	E	151	ASP	-1	-0.752	-0.875	24.533	-10.054	-10.054	0.000	0.000	0.000	0.000
127	E	152	ARG	1	0.896	0.942	27.993	8.824	8.824	0.000	0.000	0.000	0.000
128	E	153	GLU	-1	-0.798	-0.843	30.834	-8.822	-8.822	0.000	0.000	0.000	0.000
129	E	154	ARG	1	0.781	0.866	27.161	10.082	10.082	0.000	0.000	0.000	0.000
130	E	155	ARG	1	0.855	0.918	26.729	9.325	9.325	0.000	0.000	0.000	0.000
131	E	156	LEU	0	-0.036	-0.001	18.942	-0.076	-0.076	0.000	0.000	0.000	0.000
132	E	157	VAL	0	0.005	-0.006	22.863	0.106	0.106	0.000	0.000	0.000	0.000
133	E	158	TYR	0	-0.023	-0.034	15.568	0.142	0.142	0.000	0.000	0.000	0.000
134	E	159	HIS	1	0.786	0.882	13.623	18.582	18.582	0.000	0.000	0.000	0.000
135	E	160	GLY	0	0.054	0.034	13.007	-0.337	-0.337	0.000	0.000	0.000	0.000
136	E	161	GLN	0	-0.049	-0.026	11.507	-2.172	-2.172	0.000	0.000	0.000	0.000
137	E	162	PHE	0	0.028	0.034	12.540	1.205	1.205	0.000	0.000	0.000	0.000
138	E	163	ASP	-1	-0.744	-0.863	13.650	-17.238	-17.238	0.000	0.000	0.000	0.000
139	E	164	ASP	-1	-0.768	-0.877	12.993	-20.534	-20.534	0.000	0.000	0.000	0.000
140	E	165	ALA	0	-0.007	0.024	12.213	-0.977	-0.977	0.000	0.000	0.000	0.000
141	E	166	ARG	1	0.768	0.842	6.583	24.395	24.395	0.000	0.000	0.000	0.000
142	E	167	PRO	0	-0.010	-0.007	5.919	1.759	1.759	0.000	0.000	0.000	0.000
143	E	168	GLY	0	0.009	0.013	7.472	-2.158	-2.158	0.000	0.000	0.000	0.000
144	E	169	ASN	0	-0.065	-0.046	9.239	1.870	1.870	0.000	0.000	0.000	0.000
145	E	170	GLY	0	0.017	0.008	11.017	1.016	1.016	0.000	0.000	0.000	0.000
146	E	171	LYS	1	0.842	0.927	13.509	20.082	20.082	0.000	0.000	0.000	0.000
147	E	172	ASP	-1	-0.891	-0.943	15.118	-14.921	-14.921	0.000	0.000	0.000	0.000
148	E	173	VAL	0	-0.035	-0.018	13.903	-0.139	-0.139	0.000	0.000	0.000	0.000
149	E	174	THR	0	-0.054	-0.038	16.579	0.901	0.901	0.000	0.000	0.000	0.000
150	E	175	GLY	0	-0.011	-0.016	17.397	0.757	0.757	0.000	0.000	0.000	0.000
151	E	176	ALA	0	-0.016	-0.007	18.384	0.430	0.430	0.000	0.000	0.000	0.000
152	E	177	ASP	-1	-0.814	-0.898	16.793	-15.984	-15.984	0.000	0.000	0.000	0.000
153	E	178	LEU	0	0.017	0.001	16.342	0.553	0.553	0.000	0.000	0.000	0.000
154	E	179	ARG	1	0.804	0.888	19.309	13.123	13.123	0.000	0.000	0.000	0.000
155	E	180	ALA	0	0.008	0.012	22.398	0.560	0.560	0.000	0.000	0.000	0.000
156	E	181	ALA	0	-0.010	-0.005	21.281	0.473	0.473	0.000	0.000	0.000	0.000
157	E	182	VAL	0	0.018	0.004	22.650	0.461	0.461	0.000	0.000	0.000	0.000
158	E	183	ASP	-1	-0.814	-0.879	25.043	-10.001	-10.001	0.000	0.000	0.000	0.000
159	E	184	ALA	0	-0.014	0.002	26.642	0.471	0.471	0.000	0.000	0.000	0.000
160	E	185	VAL	0	0.024	0.010	25.750	0.395	0.395	0.000	0.000	0.000	0.000
161	E	186	LEU	0	-0.058	-0.032	28.565	0.370	0.370	0.000	0.000	0.000	0.000
162	E	187	LYS	1	0.747	0.860	30.524	9.980	9.980	0.000	0.000	0.000	0.000
163	E	188	GLY	0	-0.033	0.000	32.338	0.226	0.226	0.000	0.000	0.000	0.000
164	E	189	LYS	1	0.897	0.942	31.031	8.937	8.937	0.000	0.000	0.000	0.000
165	E	190	ASP	-1	-0.891	-0.940	28.565	-9.858	-9.858	0.000	0.000	0.000	0.000
166	E	191	VAL	0	-0.035	-0.011	22.165	-0.086	-0.086	0.000	0.000	0.000	0.000
167	E	192	GLY	0	-0.005	0.003	23.407	0.105	0.105	0.000	0.000	0.000	0.000
168	E	193	THR	0	0.033	-0.003	22.118	-0.469	-0.469	0.000	0.000	0.000	0.000
169	E	194	THR	0	-0.027	-0.014	18.560	-0.351	-0.351	0.000	0.000	0.000	0.000
170	E	195	GLN	0	0.017	0.011	16.922	-0.492	-0.492	0.000	0.000	0.000	0.000
171	E	196	VAL	0	0.032	0.028	11.586	-0.451	-0.451	0.000	0.000	0.000	0.000
172	E	197	PRO	0	0.036	0.016	9.410	-0.047	-0.047	0.000	0.000	0.000	0.000
173	E	198	SER	0	-0.023	-0.010	9.012	-0.710	-0.710	0.000	0.000	0.000	0.000
174	E	199	ILE	0	-0.004	-0.018	3.108	-2.699	-2.226	0.055	-0.116	-0.412	-0.001
175	E	200	GLY	0	0.036	0.014	3.522	2.776	3.190	0.009	-0.133	-0.289	-0.001
176	E	201	CYS	0	-0.056	-0.040	2.516	-15.370	-12.090	2.518	-2.777	-3.022	-0.030
177	E	202	ASN	0	0.050	0.043	3.308	-0.428	-0.119	0.010	-0.032	-0.288	0.000
178	E	203	ILE	0	0.038	0.025	5.121	0.812	0.880	-0.001	-0.002	-0.065	0.000
179	E	204	LYS	1	0.768	0.892	5.793	35.129	35.129	0.000	0.000	0.000	0.000
180	E	205	TRP	0	0.029	-0.003	10.305	2.340	2.340	0.000	0.000	0.000	0.000
181	E	206	THR	0	0.020	0.007	13.016	-0.401	-0.401	0.000	0.000	0.000	0.000
182	E	207	ALA	0	-0.015	-0.007	15.806	-0.303	-0.303	0.000	0.000	0.000	0.000
183	E	208	GLY	0	-0.040	-0.003	16.703	0.863	0.863	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:26:LYS)