FMO DATABASE

FMODB ID: LN149

Calculation Name: 3CTA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CTA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJA6

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:

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2004517.348176
FMO2-HF: Nuclear repulsion	1929494.760411
FMO2-HF: Total energy	-75022.587765
FMO2-MP2: Total energy	-75245.173946

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:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-186.848	-176.486	7.445	-8.958	-8.851	0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.834 / q_NPA : -0.943

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	7	TYR	0	-0.018	-0.032	3.205	-11.525	-8.192	0.257	-1.568	-2.023	0.011
4	A	8	TYR	0	0.053	0.051	1.911	-13.034	-12.273	6.889	-3.986	-3.664	0.025
5	A	9	ARG	1	0.908	0.949	2.724	-92.234	-85.966	0.299	-3.404	-3.164	0.033
6	A	10	ALA	0	0.017	0.014	5.405	-7.017	-7.017	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.008	0.002	6.616	-4.313	-4.313	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.966	0.986	7.476	-38.040	-38.040	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.917	0.967	9.130	-29.424	-29.424	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.027	-0.017	11.130	-2.705	-2.705	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.873	0.924	12.250	-19.306	-19.306	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.911	-0.955	12.830	22.965	22.965	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.026	-0.021	14.893	-1.348	-1.348	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.089	-0.028	16.625	-1.102	-1.102	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.914	-0.954	18.211	12.855	12.855	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.002	0.002	19.203	0.354	0.354	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.049	-0.011	21.495	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.057	0.016	17.929	1.454	1.454	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.919	0.966	18.515	-12.218	-12.218	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.090	0.042	17.674	-0.252	-0.252	0.000	0.000	0.000	0.000
21	A	25	TYR	0	-0.011	-0.009	19.754	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.031	0.023	15.366	0.232	0.232	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.022	0.031	19.332	0.067	0.067	0.000	0.000	0.000	0.000
24	A	28	SER	0	0.063	0.013	16.575	0.543	0.543	0.000	0.000	0.000	0.000
25	A	29	SER	0	0.014	0.003	16.718	1.054	1.054	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.988	1.006	17.991	-15.269	-15.269	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.030	0.013	11.585	0.380	0.380	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.021	-0.017	13.525	1.765	1.765	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.917	-0.955	13.762	19.006	19.006	0.000	0.000	0.000	0.000
30	A	34	MET	0	-0.077	-0.035	13.690	0.659	0.659	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.051	-0.035	8.191	1.258	1.258	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.022	0.047	9.731	2.547	2.547	0.000	0.000	0.000	0.000
33	A	37	ILE	0	-0.055	-0.020	9.048	0.608	0.608	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.071	0.029	12.207	-1.260	-1.260	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.068	0.003	14.735	0.930	0.930	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.011	0.002	16.876	0.351	0.351	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.023	0.009	11.522	0.476	0.476	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.031	0.028	12.176	1.243	1.243	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.058	-0.042	13.442	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.836	0.888	11.915	-20.575	-20.575	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.048	0.030	8.092	-0.106	-0.106	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.003	0.002	10.679	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	47	ILE	0	-0.012	-0.009	13.300	-0.765	-0.765	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.768	-0.837	10.219	22.098	22.098	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.007	-0.005	7.581	-0.245	-0.245	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.865	-0.917	11.210	15.135	15.135	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.919	0.955	14.924	-16.272	-16.272	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.064	-0.030	11.654	-1.386	-1.386	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.043	0.024	13.237	0.432	0.432	0.000	0.000	0.000	0.000
50	A	54	TYR	0	0.001	0.023	8.623	-0.291	-0.291	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.001	-0.009	11.945	0.255	0.255	0.000	0.000	0.000	0.000
52	A	56	THR	0	0.024	0.013	14.609	-0.540	-0.540	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.876	0.931	17.918	-15.817	-15.817	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.015	-0.012	19.699	-0.625	-0.625	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.031	0.014	23.350	0.208	0.208	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.002	0.002	25.729	-0.609	-0.609	0.000	0.000	0.000	0.000
57	A	61	LYS	1	1.001	0.972	28.611	-8.876	-8.876	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.953	0.989	29.127	-10.286	-10.286	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.033	0.027	26.189	0.224	0.224	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.039	-0.034	19.222	-0.484	-0.484	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.040	-0.021	21.351	0.206	0.206	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.002	0.005	15.053	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.026	-0.024	18.070	-0.360	-0.360	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.003	0.020	12.109	0.489	0.489	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.032	-0.044	14.874	-0.832	-0.832	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.752	-0.869	15.457	15.414	15.414	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.961	1.000	11.938	-19.553	-19.553	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.003	-0.009	10.863	1.534	1.534	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.024	-0.027	10.935	1.668	1.668	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.782	-0.856	12.471	19.860	19.860	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.034	0.004	6.207	0.932	0.932	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.049	-0.019	8.005	1.913	1.913	0.000	0.000	0.000	0.000
73	A	77	TYR	0	0.024	-0.002	10.035	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	78	THR	0	0.005	-0.008	9.823	-1.225	-1.225	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.944	-0.948	6.432	38.680	38.680	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.031	-0.016	9.460	-0.745	-0.745	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.022	0.020	12.635	-1.094	-1.094	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.873	-0.943	9.759	24.072	24.072	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.033	-0.024	9.839	-1.040	-1.040	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.044	-0.020	13.490	-1.407	-1.407	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.881	0.947	13.016	-20.894	-20.894	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.066	-0.036	12.591	-0.848	-0.848	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.030	-0.012	14.345	-0.444	-0.444	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.020	0.007	17.907	-0.746	-0.746	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.041	-0.026	17.603	-0.593	-0.593	0.000	0.000	0.000	0.000
86	A	90	LYN	0	0.023	0.001	20.865	0.378	0.378	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.001	-0.006	19.047	-0.277	-0.277	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.006	0.006	22.417	0.447	0.447	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.014	0.003	22.695	0.075	0.075	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.031	0.025	25.960	-0.340	-0.340	0.000	0.000	0.000	0.000
91	A	95	ILE	0	-0.029	-0.009	25.820	0.306	0.306	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.017	-0.022	28.981	-0.287	-0.287	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.019	0.002	31.173	0.314	0.314	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.071	-0.025	33.187	-0.308	-0.308	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.011	0.013	35.091	0.233	0.233	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.044	-0.020	33.901	-0.212	-0.212	0.000	0.000	0.000	0.000
97	A	101	SER	0	0.015	0.011	37.178	0.019	0.019	0.000	0.000	0.000	0.000
98	A	114	GLN	0	0.032	-0.002	32.615	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	115	TYR	0	-0.006	-0.031	26.281	0.065	0.065	0.000	0.000	0.000	0.000
100	A	116	ILE	0	0.023	0.004	31.738	0.106	0.106	0.000	0.000	0.000	0.000
101	A	117	ILE	0	0.068	0.040	34.937	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	118	GLN	0	0.030	0.016	28.304	0.338	0.338	0.000	0.000	0.000	0.000
103	A	119	PHE	0	-0.008	0.001	28.813	0.128	0.128	0.000	0.000	0.000	0.000
104	A	120	GLN	0	0.032	0.010	32.803	0.058	0.058	0.000	0.000	0.000	0.000
105	A	121	GLU	-1	-0.970	-0.975	33.685	8.067	8.067	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.830	0.912	26.419	-10.694	-10.694	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.081	-0.034	28.812	0.226	0.226	0.000	0.000	0.000	0.000
108	A	124	GLY	0	0.010	0.026	32.629	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.048	-0.027	34.145	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	126	ILE	0	0.011	-0.005	37.513	0.052	0.052	0.000	0.000	0.000	0.000
111	A	127	PRO	0	-0.030	-0.007	35.519	0.009	0.009	0.000	0.000	0.000	0.000
112	A	128	TYR	0	0.058	0.047	37.505	-0.201	-0.201	0.000	0.000	0.000	0.000
113	A	129	LEU	0	-0.034	-0.022	39.081	0.096	0.096	0.000	0.000	0.000	0.000
114	A	130	GLY	0	-0.014	-0.012	37.894	-0.142	-0.142	0.000	0.000	0.000	0.000
115	A	131	THR	0	-0.050	-0.021	33.031	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	132	LEU	0	0.015	0.021	34.020	-0.232	-0.232	0.000	0.000	0.000	0.000
117	A	133	ASN	0	0.042	0.009	32.453	0.226	0.226	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.009	-0.007	31.497	-0.227	-0.227	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.940	0.986	30.632	-8.946	-8.946	0.000	0.000	0.000	0.000
120	A	136	VAL	0	0.004	0.002	26.785	-0.200	-0.200	0.000	0.000	0.000	0.000
121	A	137	ASP	-1	-0.788	-0.866	29.579	9.293	9.293	0.000	0.000	0.000	0.000
122	A	138	GLN	0	0.029	-0.027	27.887	0.611	0.611	0.000	0.000	0.000	0.000
123	A	139	ALA	0	0.001	-0.002	26.931	0.428	0.428	0.000	0.000	0.000	0.000
124	A	140	SER	0	0.041	0.029	26.921	0.205	0.205	0.000	0.000	0.000	0.000
125	A	141	LEU	0	-0.020	0.001	23.369	0.356	0.356	0.000	0.000	0.000	0.000
126	A	142	PRO	0	-0.028	-0.020	20.963	0.635	0.635	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.850	-0.920	20.641	13.782	13.782	0.000	0.000	0.000	0.000
128	A	144	LEU	0	0.001	0.004	22.102	0.315	0.315	0.000	0.000	0.000	0.000
129	A	145	ARG	1	0.766	0.845	17.610	-14.173	-14.173	0.000	0.000	0.000	0.000
130	A	146	LYS	1	0.948	0.981	17.366	-13.433	-13.433	0.000	0.000	0.000	0.000
131	A	147	ILE	0	-0.001	0.004	17.895	0.605	0.605	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.888	0.940	17.455	-14.211	-14.211	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.060	0.057	14.237	0.411	0.411	0.000	0.000	0.000	0.000
134	A	150	PHE	0	-0.004	-0.010	14.470	0.808	0.808	0.000	0.000	0.000	0.000
135	A	151	ARG	1	0.942	0.954	13.028	-18.818	-18.818	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.031	0.028	18.031	-0.402	-0.402	0.000	0.000	0.000	0.000
137	A	153	ILE	0	-0.019	-0.021	21.776	0.258	0.258	0.000	0.000	0.000	0.000
138	A	154	HIS	0	-0.029	-0.015	20.534	-0.230	-0.230	0.000	0.000	0.000	0.000
139	A	155	ILE	0	-0.036	-0.009	23.230	-0.536	-0.536	0.000	0.000	0.000	0.000
140	A	156	GLU	-1	-0.902	-0.958	23.708	12.378	12.378	0.000	0.000	0.000	0.000
141	A	157	GLY	0	0.055	0.030	24.161	-0.367	-0.367	0.000	0.000	0.000	0.000
142	A	158	PHE	0	-0.036	-0.025	25.456	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	159	LYS	1	0.949	0.976	27.963	-9.366	-9.366	0.000	0.000	0.000	0.000
144	A	160	THR	0	0.031	0.014	29.854	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.954	-1.002	33.117	7.639	7.639	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.814	-0.880	33.896	8.612	8.612	0.000	0.000	0.000	0.000
147	A	163	ARG	1	0.763	0.874	29.082	-8.757	-8.757	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.004	0.006	24.486	-0.202	-0.202	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.015	-0.006	26.254	0.177	0.177	0.000	0.000	0.000	0.000
150	A	166	GLY	0	-0.025	-0.016	22.841	0.200	0.200	0.000	0.000	0.000	0.000
151	A	167	SER	0	0.053	0.027	20.996	-0.562	-0.562	0.000	0.000	0.000	0.000
152	A	168	VAL	0	-0.052	-0.023	22.236	0.262	0.262	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.810	0.921	16.542	-15.798	-15.798	0.000	0.000	0.000	0.000
154	A	170	ALA	0	0.036	0.015	22.635	-0.293	-0.293	0.000	0.000	0.000	0.000
155	A	171	PHE	0	-0.027	-0.015	19.794	0.301	0.301	0.000	0.000	0.000	0.000
156	A	172	PRO	0	0.038	0.029	25.805	-0.333	-0.333	0.000	0.000	0.000	0.000
157	A	173	ALA	0	-0.018	-0.010	28.393	0.334	0.334	0.000	0.000	0.000	0.000
158	A	174	LYS	1	0.949	0.974	30.660	-9.009	-9.009	0.000	0.000	0.000	0.000
159	A	175	ILE	0	0.047	0.024	33.771	0.158	0.158	0.000	0.000	0.000	0.000
160	A	176	GLN	0	-0.002	-0.006	36.119	-0.282	-0.282	0.000	0.000	0.000	0.000
161	A	177	ASN	0	0.010	-0.011	37.688	0.016	0.016	0.000	0.000	0.000	0.000
162	A	178	ILE	0	-0.010	0.013	38.547	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	179	PRO	0	0.001	-0.008	35.176	0.232	0.232	0.000	0.000	0.000	0.000
164	A	180	CYS	0	-0.050	0.001	33.677	-0.130	-0.130	0.000	0.000	0.000	0.000
165	A	181	PHE	0	0.054	0.015	29.131	0.306	0.306	0.000	0.000	0.000	0.000
166	A	182	VAL	0	0.006	0.011	25.623	-0.169	-0.169	0.000	0.000	0.000	0.000
167	A	183	ILE	0	0.007	0.009	26.366	0.364	0.364	0.000	0.000	0.000	0.000
168	A	184	MET	0	-0.003	0.003	21.092	0.296	0.296	0.000	0.000	0.000	0.000
169	A	185	PRO	0	0.043	0.023	21.265	0.065	0.065	0.000	0.000	0.000	0.000
170	A	186	GLU	-1	-0.807	-0.890	17.227	14.514	14.514	0.000	0.000	0.000	0.000
171	A	187	ARG	1	0.830	0.912	16.673	-12.534	-12.534	0.000	0.000	0.000	0.000
172	A	188	THR	0	-0.009	0.000	15.223	-0.871	-0.871	0.000	0.000	0.000	0.000
173	A	189	VAL	0	0.034	0.026	17.791	0.128	0.128	0.000	0.000	0.000	0.000
174	A	190	TYR	0	-0.132	-0.122	14.254	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	191	THR	0	0.018	0.013	20.820	-0.395	-0.395	0.000	0.000	0.000	0.000
176	A	192	ASP	-1	-0.898	-0.959	24.136	10.756	10.756	0.000	0.000	0.000	0.000
177	A	193	VAL	0	-0.016	-0.011	26.538	-0.264	-0.264	0.000	0.000	0.000	0.000
178	A	194	ILE	0	-0.041	-0.016	25.598	0.361	0.361	0.000	0.000	0.000	0.000
179	A	195	GLU	-1	-0.868	-0.939	28.085	9.340	9.340	0.000	0.000	0.000	0.000
180	A	196	ILE	0	-0.056	-0.029	29.288	0.285	0.285	0.000	0.000	0.000	0.000
181	A	197	ILE	0	0.011	0.006	31.323	-0.272	-0.272	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.005	-0.024	33.692	0.183	0.183	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.881	-0.927	36.408	7.409	7.409	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.890	-0.937	40.752	7.137	7.137	0.000	0.000	0.000	0.000
185	A	213	ARG	1	0.797	0.857	34.767	-8.412	-8.412	0.000	0.000	0.000	0.000
186	A	214	VAL	0	0.022	0.009	34.370	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	215	SER	0	-0.018	-0.013	33.706	0.334	0.334	0.000	0.000	0.000	0.000
188	A	216	VAL	0	-0.004	-0.006	30.356	-0.201	-0.201	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.888	-0.934	30.143	9.675	9.675	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.017	-0.032	25.145	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	219	TYR	0	-0.070	-0.030	26.441	0.226	0.226	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.037	-0.025	20.924	0.196	0.196	0.000	0.000	0.000	0.000

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