FMO DATABASE

FMODB ID: ZV72N

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	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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1873324.474681
FMO2-HF: Nuclear repulsion	1805667.83853
FMO2-HF: Total energy	-67656.636151
FMO2-MP2: Total energy	-67856.910733

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.
-24.631	-18.592	8.021	-6.327	-7.731	-0.039

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 : 0.942 / q_NPA : 0.967

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	0.018	0.009	3.886	-2.906	-0.559	-0.021	-1.229	-1.097	0.004
4	E	29	SER	0	0.041	0.020	6.745	1.095	1.095	0.000	0.000	0.000	0.000
5	E	30	ASN	0	-0.030	-0.025	9.687	-0.699	-0.699	0.000	0.000	0.000	0.000
6	E	31	SER	0	0.001	0.003	12.559	0.019	0.019	0.000	0.000	0.000	0.000
7	E	32	ILE	0	-0.009	0.009	15.526	0.591	0.591	0.000	0.000	0.000	0.000
8	E	33	THR	0	-0.002	-0.004	18.074	-0.143	-0.143	0.000	0.000	0.000	0.000
9	E	34	LEU	0	0.045	0.030	20.726	0.178	0.178	0.000	0.000	0.000	0.000
10	E	35	GLY	0	0.010	0.004	23.177	0.388	0.388	0.000	0.000	0.000	0.000
11	E	36	THR	0	-0.061	-0.035	22.154	0.451	0.451	0.000	0.000	0.000	0.000
12	E	37	ARG	1	0.891	0.929	24.461	9.406	9.406	0.000	0.000	0.000	0.000
13	E	38	ALA	0	0.004	0.016	23.151	-0.354	-0.354	0.000	0.000	0.000	0.000
14	E	39	ALA	0	-0.006	0.009	22.437	0.450	0.450	0.000	0.000	0.000	0.000
15	E	40	ASP	-1	-0.815	-0.917	24.188	-10.075	-10.075	0.000	0.000	0.000	0.000
16	E	41	PHE	0	-0.079	-0.039	23.292	-0.377	-0.377	0.000	0.000	0.000	0.000
17	E	42	VAL	0	0.034	0.011	25.426	0.327	0.327	0.000	0.000	0.000	0.000
18	E	43	LEU	0	-0.058	-0.025	20.997	-0.282	-0.282	0.000	0.000	0.000	0.000
19	E	44	PRO	0	0.027	0.027	23.906	0.221	0.221	0.000	0.000	0.000	0.000
20	E	45	ASP	-1	-0.712	-0.855	24.209	-10.636	-10.636	0.000	0.000	0.000	0.000
21	E	46	ALA	0	-0.053	-0.045	24.621	0.181	0.181	0.000	0.000	0.000	0.000
22	E	47	GLY	0	-0.053	-0.019	26.345	0.180	0.180	0.000	0.000	0.000	0.000
23	E	48	GLY	0	-0.028	-0.008	28.698	0.320	0.320	0.000	0.000	0.000	0.000
24	E	49	ASN	0	-0.088	-0.047	29.965	0.453	0.453	0.000	0.000	0.000	0.000
25	E	50	LEU	0	-0.020	-0.022	28.546	-0.387	-0.387	0.000	0.000	0.000	0.000
26	E	51	PHE	0	-0.016	-0.007	26.394	0.171	0.171	0.000	0.000	0.000	0.000
27	E	52	THR	0	0.004	-0.024	27.215	-0.235	-0.235	0.000	0.000	0.000	0.000
28	E	53	LEU	0	-0.003	-0.010	25.053	0.004	0.004	0.000	0.000	0.000	0.000
29	E	54	ALA	0	-0.029	-0.001	28.437	0.100	0.100	0.000	0.000	0.000	0.000
30	E	55	GLU	-1	-0.813	-0.886	29.885	-8.837	-8.837	0.000	0.000	0.000	0.000
31	E	56	PHE	0	-0.031	-0.028	26.104	-0.033	-0.033	0.000	0.000	0.000	0.000
32	E	57	LYS	1	0.863	0.924	30.132	8.053	8.053	0.000	0.000	0.000	0.000
33	E	58	ASP	-1	-0.888	-0.940	32.648	-8.064	-8.064	0.000	0.000	0.000	0.000
34	E	59	SER	0	-0.028	0.016	29.754	0.074	0.074	0.000	0.000	0.000	0.000
35	E	60	PRO	0	-0.029	-0.012	30.647	-0.130	-0.130	0.000	0.000	0.000	0.000
36	E	61	ALA	0	0.043	0.017	26.480	-0.139	-0.139	0.000	0.000	0.000	0.000
37	E	62	LEU	0	-0.002	0.004	23.804	0.123	0.123	0.000	0.000	0.000	0.000
38	E	63	LEU	0	0.001	0.001	18.299	-0.321	-0.321	0.000	0.000	0.000	0.000
39	E	64	VAL	0	0.018	0.018	18.091	0.203	0.203	0.000	0.000	0.000	0.000
40	E	65	ALA	0	-0.026	-0.014	15.592	-0.676	-0.676	0.000	0.000	0.000	0.000
41	E	66	PHE	0	0.023	0.017	12.340	0.328	0.328	0.000	0.000	0.000	0.000
42	E	67	ILE	0	0.010	-0.024	11.527	-1.820	-1.820	0.000	0.000	0.000	0.000
43	E	68	SER	0	-0.040	-0.062	10.273	-0.473	-0.473	0.000	0.000	0.000	0.000
44	E	69	ASN	0	0.043	0.007	12.252	0.088	0.088	0.000	0.000	0.000	0.000
45	E	70	ARG	1	0.907	0.956	11.731	20.538	20.538	0.000	0.000	0.000	0.000
46	E	71	CYS	0	-0.060	0.018	6.514	-3.077	-3.077	0.000	0.000	0.000	0.000
47	E	72	PRO	0	0.035	0.006	5.934	0.623	0.623	0.000	0.000	0.000	0.000
48	E	73	PHE	0	0.023	-0.016	2.409	-2.721	-1.631	1.919	-0.759	-2.251	-0.009
49	E	74	VAL	0	0.020	0.004	7.331	1.614	1.614	0.000	0.000	0.000	0.000
50	E	75	VAL	0	-0.017	-0.009	10.349	1.405	1.405	0.000	0.000	0.000	0.000
51	E	76	LEU	0	-0.036	-0.008	9.498	1.088	1.088	0.000	0.000	0.000	0.000
52	E	77	ILE	0	0.018	0.003	11.991	1.073	1.073	0.000	0.000	0.000	0.000
53	E	78	ARG	1	0.845	0.924	14.345	18.059	18.059	0.000	0.000	0.000	0.000
54	E	79	GLU	-1	-0.863	-0.945	16.170	-15.313	-15.313	0.000	0.000	0.000	0.000
55	E	80	ALA	0	-0.025	-0.010	17.452	0.703	0.703	0.000	0.000	0.000	0.000
56	E	81	LEU	0	0.030	0.018	16.029	0.513	0.513	0.000	0.000	0.000	0.000
57	E	82	ALA	0	0.021	0.019	18.913	0.600	0.600	0.000	0.000	0.000	0.000
58	E	83	LYS	1	0.880	0.951	21.851	11.949	11.949	0.000	0.000	0.000	0.000
59	E	84	PHE	0	-0.013	-0.014	21.049	0.460	0.460	0.000	0.000	0.000	0.000
60	E	85	ALA	0	0.003	-0.007	22.557	0.420	0.420	0.000	0.000	0.000	0.000
61	E	86	GLY	0	0.006	0.006	24.192	0.430	0.430	0.000	0.000	0.000	0.000
62	E	87	ASP	-1	-0.828	-0.915	25.929	-10.941	-10.941	0.000	0.000	0.000	0.000
63	E	88	TYR	0	-0.030	-0.034	24.481	0.126	0.126	0.000	0.000	0.000	0.000
64	E	89	ALA	0	0.004	0.021	28.621	0.241	0.241	0.000	0.000	0.000	0.000
65	E	90	GLY	0	-0.008	-0.008	30.154	0.224	0.224	0.000	0.000	0.000	0.000
66	E	91	GLN	0	-0.062	-0.045	31.017	0.052	0.052	0.000	0.000	0.000	0.000
67	E	92	GLY	0	0.004	0.003	31.705	0.095	0.095	0.000	0.000	0.000	0.000
68	E	93	LEU	0	-0.016	-0.006	23.680	-0.098	-0.098	0.000	0.000	0.000	0.000
69	E	94	ALA	0	-0.013	0.012	26.833	0.112	0.112	0.000	0.000	0.000	0.000
70	E	95	VAL	0	0.006	-0.012	20.763	-0.346	-0.346	0.000	0.000	0.000	0.000
71	E	96	VAL	0	0.007	0.006	21.295	0.309	0.309	0.000	0.000	0.000	0.000
72	E	97	ALA	0	-0.005	0.007	17.569	-0.563	-0.563	0.000	0.000	0.000	0.000
73	E	98	ILE	0	0.030	0.016	16.744	0.589	0.589	0.000	0.000	0.000	0.000
74	E	99	ASN	0	0.016	0.008	14.589	-1.270	-1.270	0.000	0.000	0.000	0.000
75	E	100	SER	0	0.010	-0.049	13.671	0.629	0.629	0.000	0.000	0.000	0.000
76	E	101	ASN	0	-0.022	-0.006	9.656	-0.282	-0.282	0.000	0.000	0.000	0.000
77	E	102	ASP	-1	-0.787	-0.894	12.700	-14.617	-14.617	0.000	0.000	0.000	0.000
78	E	103	ALA	0	-0.008	-0.014	14.435	-0.521	-0.521	0.000	0.000	0.000	0.000
79	E	104	GLN	0	-0.046	-0.016	16.852	0.409	0.409	0.000	0.000	0.000	0.000
80	E	105	ALA	0	-0.015	-0.005	13.387	0.040	0.040	0.000	0.000	0.000	0.000
81	E	106	PHE	0	-0.025	-0.014	9.530	-1.182	-1.182	0.000	0.000	0.000	0.000
82	E	107	PRO	0	0.087	0.051	14.410	0.194	0.194	0.000	0.000	0.000	0.000
83	E	108	GLU	-1	-0.892	-0.959	14.159	-18.308	-18.308	0.000	0.000	0.000	0.000
84	E	109	GLU	-1	-0.730	-0.802	11.996	-20.065	-20.065	0.000	0.000	0.000	0.000
85	E	110	THR	0	0.029	0.016	16.289	0.504	0.504	0.000	0.000	0.000	0.000
86	E	111	LEU	0	0.045	0.023	19.869	-0.221	-0.221	0.000	0.000	0.000	0.000
87	E	112	GLU	-1	-0.819	-0.870	22.225	-11.781	-11.781	0.000	0.000	0.000	0.000
88	E	113	ARG	1	0.849	0.885	19.479	12.775	12.775	0.000	0.000	0.000	0.000
89	E	114	VAL	0	-0.020	0.013	18.204	-0.193	-0.193	0.000	0.000	0.000	0.000
90	E	115	GLY	0	0.053	0.010	20.518	0.102	0.102	0.000	0.000	0.000	0.000
91	E	116	ALA	0	-0.074	-0.036	22.623	0.274	0.274	0.000	0.000	0.000	0.000
92	E	117	GLU	-1	-0.865	-0.934	17.135	-16.099	-16.099	0.000	0.000	0.000	0.000
93	E	118	VAL	0	0.011	0.013	20.832	0.011	0.011	0.000	0.000	0.000	0.000
94	E	119	LYS	1	0.904	0.946	23.258	10.248	10.248	0.000	0.000	0.000	0.000
95	E	120	ALA	0	-0.035	-0.004	21.958	0.234	0.234	0.000	0.000	0.000	0.000
96	E	121	TYR	0	-0.020	-0.020	18.947	-0.141	-0.141	0.000	0.000	0.000	0.000
97	E	122	GLY	0	0.004	0.021	22.152	-0.050	-0.050	0.000	0.000	0.000	0.000
98	E	123	TYR	0	-0.069	-0.038	16.950	-0.069	-0.069	0.000	0.000	0.000	0.000
99	E	124	GLY	0	0.044	0.019	23.528	0.304	0.304	0.000	0.000	0.000	0.000
100	E	125	PHE	0	-0.065	-0.019	19.448	0.322	0.322	0.000	0.000	0.000	0.000
101	E	126	PRO	0	0.052	0.028	24.157	-0.157	-0.157	0.000	0.000	0.000	0.000
102	E	127	TYR	0	-0.029	-0.039	15.879	-0.719	-0.719	0.000	0.000	0.000	0.000
103	E	128	LEU	0	-0.009	-0.001	20.533	0.289	0.289	0.000	0.000	0.000	0.000
104	E	129	LYS	1	0.764	0.861	16.028	14.851	14.851	0.000	0.000	0.000	0.000
105	E	130	ASP	-1	-0.756	-0.866	17.601	-13.784	-13.784	0.000	0.000	0.000	0.000
106	E	131	ALA	0	-0.018	-0.016	18.097	-0.519	-0.519	0.000	0.000	0.000	0.000
107	E	132	SER	0	0.028	0.017	19.147	-0.376	-0.376	0.000	0.000	0.000	0.000
108	E	133	GLN	0	-0.020	-0.018	13.373	-0.085	-0.085	0.000	0.000	0.000	0.000
109	E	134	SER	0	-0.032	-0.013	17.379	-0.205	-0.205	0.000	0.000	0.000	0.000
110	E	135	VAL	0	0.060	0.030	19.326	-0.006	-0.006	0.000	0.000	0.000	0.000
111	E	136	ALA	0	0.019	0.002	13.952	-0.202	-0.202	0.000	0.000	0.000	0.000
112	E	137	LYS	1	0.872	0.938	15.746	14.301	14.301	0.000	0.000	0.000	0.000
113	E	138	ALA	0	-0.031	-0.009	16.989	0.024	0.024	0.000	0.000	0.000	0.000
114	E	139	TYR	0	-0.035	-0.035	17.036	0.196	0.196	0.000	0.000	0.000	0.000
115	E	140	GLY	0	0.020	0.025	15.554	-0.127	-0.127	0.000	0.000	0.000	0.000
116	E	141	ALA	0	-0.027	0.005	12.132	-0.949	-0.949	0.000	0.000	0.000	0.000
117	E	142	ALA	0	0.007	-0.003	8.603	0.171	0.171	0.000	0.000	0.000	0.000
118	E	143	CYS	0	-0.066	-0.030	5.077	-2.131	-2.131	0.000	0.000	0.000	0.000
119	E	144	THR	0	-0.029	0.030	6.161	2.664	2.664	0.000	0.000	0.000	0.000
120	E	145	PRO	0	0.013	-0.009	6.748	-3.189	-3.189	0.000	0.000	0.000	0.000
121	E	146	ASP	-1	-0.826	-0.938	9.449	-22.324	-22.324	0.000	0.000	0.000	0.000
122	E	147	PHE	0	0.030	0.013	11.466	1.128	1.128	0.000	0.000	0.000	0.000
123	E	148	PHE	0	0.004	-0.002	13.912	-0.148	-0.148	0.000	0.000	0.000	0.000
124	E	149	LEU	0	0.013	0.009	17.978	0.421	0.421	0.000	0.000	0.000	0.000
125	E	150	TYR	0	-0.006	-0.005	20.565	-0.079	-0.079	0.000	0.000	0.000	0.000
126	E	151	ASP	-1	-0.759	-0.869	24.621	-9.960	-9.960	0.000	0.000	0.000	0.000
127	E	152	ARG	1	1.005	0.996	28.210	8.575	8.575	0.000	0.000	0.000	0.000
128	E	153	GLU	-1	-0.855	-0.896	30.940	-8.555	-8.555	0.000	0.000	0.000	0.000
129	E	154	ARG	1	0.783	0.876	26.777	9.966	9.966	0.000	0.000	0.000	0.000
130	E	155	ARG	1	0.837	0.895	26.627	9.222	9.222	0.000	0.000	0.000	0.000
131	E	156	LEU	0	-0.063	-0.020	19.114	-0.080	-0.080	0.000	0.000	0.000	0.000
132	E	157	VAL	0	0.016	-0.004	23.259	0.117	0.117	0.000	0.000	0.000	0.000
133	E	158	TYR	0	-0.017	-0.025	16.389	0.119	0.119	0.000	0.000	0.000	0.000
134	E	159	HIS	1	0.809	0.909	13.512	18.211	18.211	0.000	0.000	0.000	0.000
135	E	160	GLY	0	0.041	0.029	13.468	-0.219	-0.219	0.000	0.000	0.000	0.000
136	E	161	GLN	0	-0.049	-0.031	11.968	-2.084	-2.084	0.000	0.000	0.000	0.000
137	E	162	PHE	0	0.030	0.035	13.008	1.361	1.361	0.000	0.000	0.000	0.000
138	E	163	ASP	-1	-0.758	-0.867	13.635	-17.574	-17.574	0.000	0.000	0.000	0.000
139	E	164	ASP	-1	-0.747	-0.860	12.775	-20.628	-20.628	0.000	0.000	0.000	0.000
140	E	165	ALA	0	-0.028	0.012	11.844	-1.462	-1.462	0.000	0.000	0.000	0.000
141	E	166	ARG	1	0.756	0.835	6.283	25.255	25.255	0.000	0.000	0.000	0.000
142	E	167	PRO	0	0.022	0.012	5.801	1.743	1.743	0.000	0.000	0.000	0.000
143	E	168	GLY	0	-0.002	0.006	7.589	-2.768	-2.768	0.000	0.000	0.000	0.000
144	E	169	ASN	0	-0.049	-0.038	9.620	1.596	1.596	0.000	0.000	0.000	0.000
145	E	170	GLY	0	0.002	-0.002	11.313	1.174	1.174	0.000	0.000	0.000	0.000
146	E	171	LYS	1	0.836	0.931	13.772	20.542	20.542	0.000	0.000	0.000	0.000
147	E	172	ASP	-1	-0.885	-0.939	15.094	-15.369	-15.369	0.000	0.000	0.000	0.000
148	E	173	VAL	0	-0.038	-0.019	13.957	-0.370	-0.370	0.000	0.000	0.000	0.000
149	E	174	THR	0	-0.035	-0.028	16.563	0.974	0.974	0.000	0.000	0.000	0.000
150	E	175	GLY	0	-0.008	-0.029	17.462	0.748	0.748	0.000	0.000	0.000	0.000
151	E	176	ALA	0	-0.028	-0.015	18.621	0.478	0.478	0.000	0.000	0.000	0.000
152	E	177	ASP	-1	-0.806	-0.888	16.922	-16.148	-16.148	0.000	0.000	0.000	0.000
153	E	178	LEU	0	0.003	-0.006	17.238	0.577	0.577	0.000	0.000	0.000	0.000
154	E	179	ARG	1	0.801	0.895	20.030	13.137	13.137	0.000	0.000	0.000	0.000
155	E	180	ALA	0	0.014	0.016	22.745	0.554	0.554	0.000	0.000	0.000	0.000
156	E	181	ALA	0	0.003	0.001	22.041	0.525	0.525	0.000	0.000	0.000	0.000
157	E	182	VAL	0	0.030	0.006	23.224	0.475	0.475	0.000	0.000	0.000	0.000
158	E	183	ASP	-1	-0.792	-0.859	25.730	-9.950	-9.950	0.000	0.000	0.000	0.000
159	E	184	ALA	0	-0.026	-0.005	27.239	0.461	0.461	0.000	0.000	0.000	0.000
160	E	185	VAL	0	0.023	0.011	26.182	0.392	0.392	0.000	0.000	0.000	0.000
161	E	186	LEU	0	-0.062	-0.027	29.163	0.399	0.399	0.000	0.000	0.000	0.000
162	E	187	LYS	1	0.733	0.845	31.011	9.959	9.959	0.000	0.000	0.000	0.000
163	E	188	GLY	0	-0.020	-0.002	32.915	0.257	0.257	0.000	0.000	0.000	0.000
164	E	189	LYS	1	0.871	0.932	31.579	8.929	8.929	0.000	0.000	0.000	0.000
165	E	190	ASP	-1	-0.880	-0.933	29.381	-9.690	-9.690	0.000	0.000	0.000	0.000
166	E	191	VAL	0	-0.043	-0.023	22.986	-0.122	-0.122	0.000	0.000	0.000	0.000
167	E	192	GLY	0	-0.001	0.009	24.425	0.122	0.122	0.000	0.000	0.000	0.000
168	E	193	THR	0	0.011	-0.020	23.075	-0.424	-0.424	0.000	0.000	0.000	0.000
169	E	194	THR	0	-0.018	-0.002	18.648	-0.222	-0.222	0.000	0.000	0.000	0.000
170	E	195	GLN	0	0.016	0.009	17.518	-0.438	-0.438	0.000	0.000	0.000	0.000
171	E	196	VAL	0	0.011	0.016	11.868	-0.380	-0.380	0.000	0.000	0.000	0.000
172	E	197	PRO	0	0.057	0.026	9.964	-0.015	-0.015	0.000	0.000	0.000	0.000
173	E	198	SER	0	-0.036	-0.002	9.574	-1.102	-1.102	0.000	0.000	0.000	0.000
174	E	199	ILE	0	-0.004	-0.017	3.475	-2.695	-2.209	0.027	-0.122	-0.391	-0.001
175	E	200	GLY	0	0.049	0.018	4.253	1.970	2.254	0.000	-0.102	-0.181	0.000
176	E	201	CYS	0	-0.045	-0.028	2.191	-10.681	-9.525	6.048	-4.014	-3.188	-0.032
177	E	202	ASN	0	0.036	0.034	2.776	0.152	0.741	0.049	-0.094	-0.544	-0.001
178	E	203	ILE	0	0.049	0.022	4.642	0.964	1.051	-0.001	-0.007	-0.079	0.000
179	E	204	LYS	1	0.757	0.887	4.891	29.881	29.881	0.000	0.000	0.000	0.000
180	E	205	TRP	0	0.023	0.002	9.327	1.920	1.920	0.000	0.000	0.000	0.000
181	E	206	THR	0	0.011	0.013	11.878	-0.160	-0.160	0.000	0.000	0.000	0.000
182	E	207	ALA	0	-0.034	-0.017	14.925	-0.088	-0.088	0.000	0.000	0.000	0.000
183	E	208	GLY	0	-0.021	-0.001	15.736	0.525	0.525	0.000	0.000	0.000	0.000

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