FMO DATABASE

FMODB ID: 3Q5RL

Calculation Name: 5DAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HY46

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2305172.4628
FMO2-HF: Nuclear repulsion	2222326.914988
FMO2-HF: Total energy	-82845.547812
FMO2-MP2: Total energy	-83084.158357

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-49.723	-47.613	0.113	-0.307	-1.916	0

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.893

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	7	ASP	-1	-0.899	-0.967	3.196	-27.897	-26.395	0.115	-0.239	-1.378
4	A	8	SER	0	-0.005	-0.011	4.346	0.854	1.078	-0.001	-0.026	-0.197
5	A	9	GLU	-1	-0.798	-0.896	3.932	-42.061	-41.677	-0.001	-0.042	-0.341
6	A	10	LYS	1	0.853	0.941	6.181	39.544	39.544	0.000	0.000	0.000
7	A	11	THR	0	-0.017	-0.010	8.556	3.807	3.807	0.000	0.000	0.000
8	A	12	ARG	1	0.884	0.947	7.951	31.599	31.599	0.000	0.000	0.000
9	A	13	THR	0	-0.007	-0.007	8.615	2.172	2.172	0.000	0.000	0.000
10	A	14	ALA	0	-0.008	0.005	11.313	1.983	1.983	0.000	0.000	0.000
11	A	15	ILE	0	-0.004	-0.004	13.659	1.707	1.707	0.000	0.000	0.000
12	A	16	LEU	0	-0.005	-0.003	12.432	1.276	1.276	0.000	0.000	0.000
13	A	17	LEU	0	-0.003	-0.003	14.750	0.997	0.997	0.000	0.000	0.000
14	A	18	ALA	0	0.029	0.026	17.200	1.035	1.035	0.000	0.000	0.000
15	A	19	ALA	0	0.002	-0.013	19.163	0.895	0.895	0.000	0.000	0.000
16	A	20	GLU	-1	-0.840	-0.898	18.589	-15.614	-15.614	0.000	0.000	0.000
17	A	21	GLU	-1	-0.949	-0.986	21.148	-12.512	-12.512	0.000	0.000	0.000
18	A	22	LEU	0	0.014	-0.007	23.422	0.714	0.714	0.000	0.000	0.000
19	A	23	PHE	0	-0.025	-0.022	21.893	0.547	0.547	0.000	0.000	0.000
20	A	24	LEU	0	-0.014	0.001	25.058	0.527	0.527	0.000	0.000	0.000
21	A	25	GLU	-1	-0.915	-0.945	27.081	-10.271	-10.271	0.000	0.000	0.000
22	A	26	LYS	1	0.818	0.908	28.549	10.904	10.904	0.000	0.000	0.000
23	A	27	GLY	0	0.029	0.033	29.371	0.395	0.395	0.000	0.000	0.000
24	A	28	VAL	0	-0.015	-0.003	25.908	-0.167	-0.167	0.000	0.000	0.000
25	A	29	SER	0	0.001	0.002	28.230	-0.264	-0.264	0.000	0.000	0.000
26	A	30	HIS	0	-0.008	0.005	31.113	-0.083	-0.083	0.000	0.000	0.000
27	A	31	THR	0	-0.026	-0.028	25.210	-0.020	-0.020	0.000	0.000	0.000
28	A	32	SER	0	-0.025	-0.021	26.785	-0.243	-0.243	0.000	0.000	0.000
29	A	33	LEU	0	0.082	0.009	20.613	-0.275	-0.275	0.000	0.000	0.000
30	A	34	GLU	-1	-0.984	-0.990	22.298	-11.225	-11.225	0.000	0.000	0.000
31	A	35	GLN	0	-0.021	-0.019	24.039	-0.306	-0.306	0.000	0.000	0.000
32	A	36	ILE	0	0.057	0.045	19.763	-0.046	-0.046	0.000	0.000	0.000
33	A	37	ALA	0	-0.009	-0.003	19.514	-0.500	-0.500	0.000	0.000	0.000
34	A	38	ARG	1	0.928	0.961	20.310	10.859	10.859	0.000	0.000	0.000
35	A	39	ALA	0	-0.003	0.001	22.772	-0.023	-0.023	0.000	0.000	0.000
36	A	40	ALA	0	0.015	0.019	17.470	-0.238	-0.238	0.000	0.000	0.000
37	A	41	GLY	0	-0.044	0.004	17.935	-0.732	-0.732	0.000	0.000	0.000
38	A	42	VAL	0	-0.008	-0.012	14.737	-0.656	-0.656	0.000	0.000	0.000
39	A	43	THR	0	0.025	0.013	16.652	0.657	0.657	0.000	0.000	0.000
40	A	44	ARG	1	1.015	0.979	17.944	10.937	10.937	0.000	0.000	0.000
41	A	45	GLY	0	0.016	0.005	18.263	-0.009	-0.009	0.000	0.000	0.000
42	A	46	ALA	0	0.051	0.027	13.639	-0.338	-0.338	0.000	0.000	0.000
43	A	47	VAL	0	0.021	0.013	14.226	-0.916	-0.916	0.000	0.000	0.000
44	A	48	TYR	0	-0.038	-0.032	16.218	-0.191	-0.191	0.000	0.000	0.000
45	A	49	TRP	0	-0.065	-0.016	10.070	0.510	0.510	0.000	0.000	0.000
46	A	50	HIS	0	-0.006	-0.001	9.367	-1.796	-1.796	0.000	0.000	0.000
47	A	51	PHE	0	0.035	0.011	12.663	-0.733	-0.733	0.000	0.000	0.000
48	A	52	GLN	0	0.016	0.033	14.933	0.222	0.222	0.000	0.000	0.000
49	A	53	ASN	0	-0.036	-0.036	18.287	0.767	0.767	0.000	0.000	0.000
50	A	54	LYS	1	0.896	0.947	20.375	10.722	10.722	0.000	0.000	0.000
51	A	55	ALA	0	0.025	0.027	22.301	-0.341	-0.341	0.000	0.000	0.000
52	A	56	HIS	0	0.004	0.003	15.804	-1.032	-1.032	0.000	0.000	0.000
53	A	57	LEU	0	-0.017	-0.006	17.653	-0.723	-0.723	0.000	0.000	0.000
54	A	58	PHE	0	0.004	-0.009	18.289	-0.706	-0.706	0.000	0.000	0.000
55	A	59	ASN	0	0.001	-0.010	19.515	-0.400	-0.400	0.000	0.000	0.000
56	A	60	GLU	-1	-0.873	-0.938	13.446	-22.596	-22.596	0.000	0.000	0.000
57	A	61	MET	0	-0.050	-0.010	15.332	-0.679	-0.679	0.000	0.000	0.000
58	A	62	LEU	0	-0.031	-0.021	17.224	-0.177	-0.177	0.000	0.000	0.000
59	A	63	ASN	0	0.012	0.001	15.207	1.235	1.235	0.000	0.000	0.000
60	A	64	GLN	0	-0.043	-0.017	12.599	0.891	0.891	0.000	0.000	0.000
61	A	65	VAL	0	-0.017	-0.002	15.079	-0.188	-0.188	0.000	0.000	0.000
62	A	66	ARG	1	0.863	0.954	18.052	16.139	16.139	0.000	0.000	0.000
63	A	67	LEU	0	0.016	0.017	17.921	-0.787	-0.787	0.000	0.000	0.000
64	A	68	PRO	0	-0.001	0.010	15.952	0.500	0.500	0.000	0.000	0.000
65	A	69	PRO	0	0.036	-0.004	18.680	0.541	0.541	0.000	0.000	0.000
66	A	70	GLU	-1	-0.876	-0.939	18.599	-15.657	-15.657	0.000	0.000	0.000
67	A	71	GLN	0	0.052	0.013	16.149	0.638	0.638	0.000	0.000	0.000
68	A	72	LEU	0	-0.014	-0.001	21.044	0.635	0.635	0.000	0.000	0.000
69	A	73	THR	0	-0.014	-0.026	23.913	0.463	0.463	0.000	0.000	0.000
70	A	74	GLU	-1	-0.962	-0.950	21.855	-13.808	-13.808	0.000	0.000	0.000
71	A	75	ARG	1	0.808	0.885	24.722	12.244	12.244	0.000	0.000	0.000
72	A	76	LEU	0	-0.023	-0.014	26.386	0.491	0.491	0.000	0.000	0.000
73	A	77	SER	0	-0.057	-0.052	28.223	0.444	0.444	0.000	0.000	0.000
74	A	78	GLY	0	-0.007	-0.002	30.514	0.292	0.292	0.000	0.000	0.000
75	A	79	CYS	0	-0.024	0.033	31.060	-0.049	-0.049	0.000	0.000	0.000
76	A	80	ASP	-1	-0.870	-0.927	28.637	-11.177	-11.177	0.000	0.000	0.000
77	A	81	GLY	0	-0.042	-0.043	31.363	0.299	0.299	0.000	0.000	0.000
78	A	82	SER	0	-0.082	-0.046	34.863	0.100	0.100	0.000	0.000	0.000
79	A	83	ASP	-1	-0.798	-0.903	35.521	-8.393	-8.393	0.000	0.000	0.000
80	A	84	PRO	0	0.067	0.038	33.943	-0.183	-0.183	0.000	0.000	0.000
81	A	85	LEU	0	-0.056	-0.038	34.449	-0.150	-0.150	0.000	0.000	0.000
82	A	86	ARG	1	0.928	0.976	35.146	8.635	8.635	0.000	0.000	0.000
83	A	87	SER	0	0.045	-0.020	30.453	-0.066	-0.066	0.000	0.000	0.000
84	A	88	LEU	0	-0.010	0.007	30.918	-0.306	-0.306	0.000	0.000	0.000
85	A	89	TYR	0	0.008	0.005	32.204	-0.128	-0.128	0.000	0.000	0.000
86	A	90	ASP	-1	-0.858	-0.936	30.617	-9.746	-9.746	0.000	0.000	0.000
87	A	91	LEU	0	-0.028	-0.014	25.538	-0.266	-0.266	0.000	0.000	0.000
88	A	92	CYS	0	-0.084	-0.049	28.555	-0.243	-0.243	0.000	0.000	0.000
89	A	93	LEU	0	0.050	0.020	31.011	-0.067	-0.067	0.000	0.000	0.000
90	A	94	GLU	-1	-0.765	-0.850	26.148	-11.996	-11.996	0.000	0.000	0.000
91	A	95	ALA	0	-0.058	-0.017	26.560	-0.365	-0.365	0.000	0.000	0.000
92	A	96	VAL	0	-0.004	0.016	27.628	-0.210	-0.210	0.000	0.000	0.000
93	A	97	GLN	0	0.044	0.017	29.468	-0.307	-0.307	0.000	0.000	0.000
94	A	98	SER	0	-0.123	-0.094	24.291	-0.283	-0.283	0.000	0.000	0.000
95	A	99	LEU	0	-0.026	-0.007	25.679	-0.450	-0.450	0.000	0.000	0.000
96	A	100	LEU	0	0.013	0.015	27.973	-0.144	-0.144	0.000	0.000	0.000
97	A	101	THR	0	0.003	0.001	25.196	-0.369	-0.369	0.000	0.000	0.000
98	A	102	GLN	0	-0.007	-0.001	20.992	-0.901	-0.901	0.000	0.000	0.000
99	A	103	GLU	-1	-0.903	-0.952	22.603	-12.961	-12.961	0.000	0.000	0.000
100	A	104	LYS	1	0.919	0.963	14.812	19.651	19.651	0.000	0.000	0.000
101	A	105	LYS	1	0.988	0.992	20.515	13.396	13.396	0.000	0.000	0.000
102	A	106	ARG	1	0.915	0.972	22.062	12.070	12.070	0.000	0.000	0.000
103	A	107	ARG	1	0.879	0.932	21.827	14.155	14.155	0.000	0.000	0.000
104	A	108	ILE	0	0.039	0.010	18.263	0.422	0.422	0.000	0.000	0.000
105	A	109	LEU	0	-0.003	-0.005	22.809	0.284	0.284	0.000	0.000	0.000
106	A	110	THR	0	0.013	0.002	25.656	0.576	0.576	0.000	0.000	0.000
107	A	111	ILE	0	-0.030	-0.025	23.120	0.389	0.389	0.000	0.000	0.000
108	A	112	LEU	0	-0.056	-0.026	25.383	0.334	0.334	0.000	0.000	0.000
109	A	113	MET	0	-0.040	-0.010	27.127	0.409	0.409	0.000	0.000	0.000
110	A	114	GLN	0	-0.007	0.008	30.169	0.283	0.283	0.000	0.000	0.000
111	A	115	ARG	1	0.856	0.944	28.582	10.436	10.436	0.000	0.000	0.000
112	A	116	CYS	0	-0.041	-0.022	28.202	-0.297	-0.297	0.000	0.000	0.000
113	A	117	GLU	-1	-0.852	-0.911	30.321	-8.824	-8.824	0.000	0.000	0.000
114	A	118	PHE	0	-0.033	-0.026	27.665	-0.210	-0.210	0.000	0.000	0.000
115	A	119	THR	0	0.036	0.018	32.257	0.185	0.185	0.000	0.000	0.000
116	A	120	GLU	-1	-0.903	-0.972	31.787	-9.394	-9.394	0.000	0.000	0.000
117	A	121	GLU	-1	-0.907	-0.952	28.693	-10.894	-10.894	0.000	0.000	0.000
118	A	122	LEU	0	-0.015	-0.009	26.173	-0.576	-0.576	0.000	0.000	0.000
119	A	123	ARG	1	0.972	0.991	28.086	9.258	9.258	0.000	0.000	0.000
120	A	124	GLU	-1	-0.858	-0.942	21.041	-14.189	-14.189	0.000	0.000	0.000
121	A	125	ALA	0	-0.032	-0.021	24.221	-0.316	-0.316	0.000	0.000	0.000
122	A	126	GLN	0	0.010	0.004	25.203	-0.075	-0.075	0.000	0.000	0.000
123	A	127	GLU	-1	-0.944	-0.968	27.208	-10.824	-10.824	0.000	0.000	0.000
124	A	128	ARG	1	0.980	0.978	18.776	15.172	15.172	0.000	0.000	0.000
125	A	129	ASN	0	-0.033	0.000	24.852	-0.671	-0.671	0.000	0.000	0.000
126	A	130	ASN	0	-0.008	-0.018	26.308	0.121	0.121	0.000	0.000	0.000
127	A	131	ALA	0	-0.004	0.009	25.474	0.189	0.189	0.000	0.000	0.000
128	A	132	PHE	0	0.012	0.006	22.672	0.052	0.052	0.000	0.000	0.000
129	A	133	VAL	0	0.004	0.002	25.595	0.110	0.110	0.000	0.000	0.000
130	A	134	GLN	0	-0.055	-0.025	28.907	0.320	0.320	0.000	0.000	0.000
131	A	135	MET	0	0.036	0.019	24.351	0.052	0.052	0.000	0.000	0.000
132	A	136	PHE	0	0.022	0.009	27.514	0.146	0.146	0.000	0.000	0.000
133	A	137	ILE	0	-0.018	-0.020	28.877	0.323	0.323	0.000	0.000	0.000
134	A	138	GLU	-1	-0.886	-0.950	31.220	-9.710	-9.710	0.000	0.000	0.000
135	A	139	LEU	0	-0.014	-0.001	26.688	0.229	0.229	0.000	0.000	0.000
136	A	140	CYS	0	-0.024	-0.001	31.183	0.273	0.273	0.000	0.000	0.000
137	A	141	GLU	-1	-0.913	-0.949	33.700	-8.172	-8.172	0.000	0.000	0.000
138	A	142	GLN	0	-0.005	-0.020	31.403	0.303	0.303	0.000	0.000	0.000
139	A	143	LEU	0	0.001	0.007	33.171	0.199	0.199	0.000	0.000	0.000
140	A	144	PHE	0	0.027	-0.018	35.576	0.232	0.232	0.000	0.000	0.000
141	A	145	ALA	0	-0.067	-0.044	38.513	0.281	0.281	0.000	0.000	0.000
142	A	146	ARG	1	0.923	0.988	32.208	9.516	9.516	0.000	0.000	0.000
143	A	147	ASP	-1	-0.901	-0.941	40.022	-7.176	-7.176	0.000	0.000	0.000
144	A	148	GLU	-1	-0.915	-0.978	38.883	-7.991	-7.991	0.000	0.000	0.000
145	A	149	CYS	0	-0.076	-0.025	37.879	0.082	0.082	0.000	0.000	0.000
146	A	150	ARG	1	0.998	1.001	41.516	7.337	7.337	0.000	0.000	0.000
147	A	151	VAL	0	-0.040	-0.017	43.802	0.160	0.160	0.000	0.000	0.000
148	A	152	ARG	1	0.879	0.939	41.373	7.663	7.663	0.000	0.000	0.000
149	A	153	LEU	0	-0.013	0.015	42.029	-0.007	-0.007	0.000	0.000	0.000
150	A	154	HIS	0	-0.005	0.008	45.955	0.300	0.300	0.000	0.000	0.000
151	A	155	PRO	0	-0.020	-0.038	48.921	-0.052	-0.052	0.000	0.000	0.000
152	A	156	GLY	0	-0.011	0.003	50.582	0.030	0.030	0.000	0.000	0.000
153	A	157	MET	0	-0.008	0.023	44.009	-0.041	-0.041	0.000	0.000	0.000
154	A	158	THR	0	-0.028	-0.021	44.766	-0.075	-0.075	0.000	0.000	0.000
155	A	159	PRO	0	0.073	0.024	39.912	-0.032	-0.032	0.000	0.000	0.000
156	A	160	ARG	1	0.991	1.010	39.674	7.182	7.182	0.000	0.000	0.000
157	A	161	ILE	0	-0.036	-0.021	39.989	-0.151	-0.151	0.000	0.000	0.000
158	A	162	ALA	0	0.056	0.033	40.482	-0.068	-0.068	0.000	0.000	0.000
159	A	163	SER	0	0.020	0.011	35.560	-0.113	-0.113	0.000	0.000	0.000
160	A	164	ARG	1	0.826	0.911	36.182	8.297	8.297	0.000	0.000	0.000
161	A	165	ALA	0	-0.005	0.004	38.153	-0.058	-0.058	0.000	0.000	0.000
162	A	166	LEU	0	0.039	0.015	34.582	-0.034	-0.034	0.000	0.000	0.000
163	A	167	HIS	0	0.017	0.002	30.428	0.122	0.122	0.000	0.000	0.000
164	A	168	ALA	0	0.012	0.006	34.402	-0.164	-0.164	0.000	0.000	0.000
165	A	169	LEU	0	0.002	0.014	36.874	-0.020	-0.020	0.000	0.000	0.000
166	A	170	ILE	0	0.014	0.006	30.767	-0.053	-0.053	0.000	0.000	0.000
167	A	171	LEU	0	-0.027	-0.016	31.473	-0.189	-0.189	0.000	0.000	0.000
168	A	172	GLY	0	0.018	-0.001	33.360	-0.077	-0.077	0.000	0.000	0.000
169	A	173	LEU	0	0.019	0.017	34.591	0.031	0.031	0.000	0.000	0.000
170	A	174	PHE	0	-0.021	-0.015	26.891	-0.191	-0.191	0.000	0.000	0.000
171	A	175	ASN	0	-0.029	-0.030	32.360	0.125	0.125	0.000	0.000	0.000
172	A	176	ASP	-1	-0.852	-0.904	34.255	-8.062	-8.062	0.000	0.000	0.000
173	A	177	TRP	0	-0.033	-0.004	30.186	-0.197	-0.197	0.000	0.000	0.000
174	A	178	LEU	0	-0.049	-0.041	28.949	-0.085	-0.085	0.000	0.000	0.000
175	A	179	ARG	1	0.822	0.909	32.771	8.162	8.162	0.000	0.000	0.000
176	A	180	ASP	-1	-0.913	-0.969	35.849	-7.822	-7.822	0.000	0.000	0.000
177	A	181	PRO	0	0.046	0.022	34.255	0.106	0.106	0.000	0.000	0.000
178	A	182	ARG	1	0.821	0.902	36.328	7.712	7.712	0.000	0.000	0.000
179	A	183	LEU	0	-0.083	-0.022	39.186	0.194	0.194	0.000	0.000	0.000
180	A	184	PHE	0	-0.013	-0.016	35.022	0.147	0.147	0.000	0.000	0.000
181	A	185	ASP	-1	-0.752	-0.850	35.825	-9.185	-9.185	0.000	0.000	0.000
182	A	186	PRO	0	-0.088	-0.053	32.127	0.035	0.035	0.000	0.000	0.000
183	A	187	ASP	-1	-0.962	-0.969	33.125	-9.652	-9.652	0.000	0.000	0.000
184	A	188	THR	0	-0.032	-0.056	34.007	0.121	0.121	0.000	0.000	0.000
185	A	189	ASP	-1	-0.808	-0.905	37.566	-7.798	-7.798	0.000	0.000	0.000
186	A	190	ALA	0	-0.049	-0.021	34.323	0.119	0.119	0.000	0.000	0.000
187	A	191	GLU	-1	-0.915	-0.968	36.283	-8.305	-8.305	0.000	0.000	0.000
188	A	192	HIS	0	0.010	-0.001	38.168	0.215	0.215	0.000	0.000	0.000
189	A	193	LEU	0	-0.038	-0.011	37.702	0.183	0.183	0.000	0.000	0.000
190	A	194	LEU	0	-0.032	-0.014	34.173	0.060	0.060	0.000	0.000	0.000
191	A	195	GLU	-1	-0.837	-0.914	38.825	-7.398	-7.398	0.000	0.000	0.000
192	A	196	PRO	0	-0.028	-0.010	41.714	0.121	0.121	0.000	0.000	0.000
193	A	197	MET	0	-0.010	0.006	39.357	0.156	0.156	0.000	0.000	0.000
194	A	198	PHE	0	0.025	-0.005	35.427	0.031	0.031	0.000	0.000	0.000
195	A	199	ARG	1	0.893	0.950	41.467	6.945	6.945	0.000	0.000	0.000
196	A	200	GLY	0	-0.028	-0.014	44.923	0.156	0.156	0.000	0.000	0.000
197	A	201	LEU	0	-0.051	-0.021	40.327	0.092	0.092	0.000	0.000	0.000
198	A	202	VAL	0	-0.027	-0.027	41.438	0.083	0.083	0.000	0.000	0.000
199	A	203	ARG	1	0.912	0.953	44.772	6.388	6.388	0.000	0.000	0.000
200	A	204	ASP	-1	-0.936	-0.952	46.550	-6.524	-6.524	0.000	0.000	0.000
201	A	205	TRP	0	-0.074	-0.025	38.111	0.021	0.021	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)