FMO DATABASE

FMODB ID: 2JJLR

Calculation Name: 4KEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KEJ

Chain ID: A

ChEMBL ID:

UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2023-06-21

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	-1981443.34501
FMO2-HF: Nuclear repulsion	1908552.464787
FMO2-HF: Total energy	-72890.880223
FMO2-MP2: Total energy	-73100.022732

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-46.956	-48.995	23.714	-9.621	-12.049	0.014

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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	14	LEU	0	0.030	0.021	2.040	-7.658	-5.919	5.395	-3.361	-3.772	-0.034
4	A	15	ARG	1	0.808	0.898	1.843	-25.073	-30.288	14.942	-4.771	-4.955	0.054
5	A	16	THR	0	0.008	-0.009	5.868	-0.529	-0.529	0.000	0.000	0.000	0.000
6	A	17	ASP	-1	-0.953	-0.995	9.095	0.094	0.094	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.869	-0.919	4.800	-3.477	-3.425	-0.001	-0.002	-0.048	0.000
8	A	19	GLU	-1	-0.849	-0.888	8.390	-1.026	-1.026	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.068	-0.046	7.502	-0.639	-0.639	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.051	0.028	10.164	0.443	0.443	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.005	-0.002	11.737	-0.338	-0.338	0.000	0.000	0.000	0.000
12	A	23	GLN	0	0.013	0.000	13.171	0.240	0.240	0.000	0.000	0.000	0.000
13	A	24	CYS	0	0.011	0.017	15.072	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.008	0.001	17.587	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.062	0.043	19.912	0.056	0.056	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.027	-0.023	23.701	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.009	0.011	26.466	0.024	0.024	0.000	0.000	0.000	0.000
18	A	29	HIS	0	0.025	0.007	30.287	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.895	0.945	29.559	0.455	0.455	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.872	-0.915	28.148	-0.560	-0.560	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.069	-0.053	21.918	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.023	0.027	22.679	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.909	0.951	14.905	1.520	1.520	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.012	0.017	19.248	0.073	0.073	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.026	-0.005	17.001	-0.209	-0.209	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.015	0.008	17.269	0.123	0.123	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.026	0.021	18.396	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.004	-0.004	21.114	0.045	0.045	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.880	-0.945	23.619	-0.450	-0.450	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.028	-0.003	26.162	0.010	0.010	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.058	-0.021	28.055	0.040	0.040	0.000	0.000	0.000	0.000
32	A	43	GLY	0	0.003	0.009	31.438	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.026	-0.021	31.469	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.807	0.867	28.602	0.305	0.305	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.039	-0.011	27.225	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	47	CYS	0	-0.041	0.024	22.974	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.024	-0.015	23.927	0.036	0.036	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.017	-0.015	20.898	-0.073	-0.073	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.767	-0.884	21.168	-0.727	-0.727	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.008	-0.029	21.310	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.060	-0.046	17.904	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.074	-0.047	21.163	0.020	0.020	0.000	0.000	0.000	0.000
43	A	54	ASN	0	0.014	0.021	22.119	0.013	0.013	0.000	0.000	0.000	0.000
44	A	55	SER	0	0.063	0.035	20.185	0.028	0.028	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.870	0.914	15.447	1.271	1.271	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.035	-0.030	14.778	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	58	VAL	0	0.024	0.025	16.256	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	59	PRO	0	0.056	0.038	17.308	0.070	0.070	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.044	-0.025	20.351	0.012	0.012	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.826	-0.886	22.572	-0.582	-0.582	0.000	0.000	0.000	0.000
51	A	62	LEU	0	-0.002	-0.018	14.841	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.082	-0.058	17.944	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.017	0.016	20.151	0.014	0.014	0.000	0.000	0.000	0.000
54	A	65	CYS	0	-0.040	-0.014	16.883	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.060	-0.027	13.793	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.018	-0.004	13.956	0.198	0.198	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.003	0.014	12.420	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.013	-0.001	7.875	0.132	0.132	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.765	-0.847	11.831	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.034	-0.031	14.486	0.197	0.197	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.001	-0.002	12.257	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.002	0.003	14.345	0.166	0.166	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.031	0.010	17.387	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.104	0.044	19.292	0.002	0.002	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.836	0.907	22.081	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.005	-0.003	21.065	0.010	0.010	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.042	0.025	21.291	0.011	0.011	0.000	0.000	0.000	0.000
68	A	79	GLN	0	-0.006	-0.029	23.212	0.027	0.027	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.871	-0.900	26.183	0.067	0.067	0.000	0.000	0.000	0.000
70	A	81	MET	0	-0.038	-0.012	21.534	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.030	0.029	26.103	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.012	0.014	28.992	0.001	0.001	0.000	0.000	0.000	0.000
73	A	84	ASN	0	-0.090	-0.065	30.023	0.007	0.007	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.081	-0.033	30.225	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	VAL	0	-0.089	-0.034	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.055	0.025	8.618	-0.241	-0.241	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.855	0.928	8.509	0.237	0.237	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.041	-0.028	6.324	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	113	LEU	0	0.036	0.040	7.313	0.060	0.060	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.065	-0.036	9.010	0.138	0.138	0.000	0.000	0.000	0.000
81	A	115	TYR	0	-0.015	-0.028	10.010	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	116	GLY	0	0.067	0.040	14.155	0.174	0.174	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.109	-0.048	14.025	0.190	0.190	0.000	0.000	0.000	0.000
84	A	118	ALA	0	0.045	0.033	16.161	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	119	ILE	0	-0.053	-0.043	12.347	0.055	0.055	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.018	0.030	15.235	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.008	-0.018	13.698	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.888	0.948	16.092	0.498	0.498	0.000	0.000	0.000	0.000
89	A	123	HIS	0	0.011	0.015	16.940	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	124	SER	0	-0.055	-0.067	15.824	0.089	0.089	0.000	0.000	0.000	0.000
91	A	125	TYR	0	-0.038	-0.006	18.678	0.094	0.094	0.000	0.000	0.000	0.000
92	A	126	SER	0	0.000	-0.029	22.125	0.063	0.063	0.000	0.000	0.000	0.000
93	A	127	GLY	0	-0.039	-0.006	21.574	0.049	0.049	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.044	-0.005	22.572	0.040	0.040	0.000	0.000	0.000	0.000
95	A	129	TYR	0	-0.018	-0.048	19.198	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	130	LEU	0	0.015	0.007	17.912	0.032	0.032	0.000	0.000	0.000	0.000
97	A	131	CYS	0	-0.044	0.001	21.002	0.017	0.017	0.000	0.000	0.000	0.000
98	A	132	CYS	0	0.008	0.013	23.896	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	133	LEU	0	0.014	0.005	26.104	0.039	0.039	0.000	0.000	0.000	0.000
100	A	134	SER	0	0.010	-0.009	29.742	0.000	0.000	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.069	-0.032	32.690	0.024	0.024	0.000	0.000	0.000	0.000
102	A	136	SER	0	0.002	-0.002	32.743	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	137	ARG	1	0.822	0.910	33.067	0.325	0.325	0.000	0.000	0.000	0.000
104	A	138	SER	0	0.048	0.004	29.294	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.087	-0.045	31.389	0.029	0.029	0.000	0.000	0.000	0.000
106	A	140	THR	0	-0.045	-0.022	30.431	0.005	0.005	0.000	0.000	0.000	0.000
107	A	141	ASP	-1	-0.754	-0.860	33.036	-0.303	-0.303	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.829	0.892	34.975	0.252	0.252	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.025	-0.012	34.753	0.017	0.017	0.000	0.000	0.000	0.000
110	A	144	ALA	0	0.007	0.019	29.803	0.004	0.004	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.059	-0.030	29.418	0.028	0.028	0.000	0.000	0.000	0.000
112	A	146	ASP	-1	-0.697	-0.823	28.921	-0.387	-0.387	0.000	0.000	0.000	0.000
113	A	147	VAL	0	0.011	0.001	22.672	0.003	0.003	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.025	-0.017	25.352	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	149	LEU	0	-0.029	0.004	21.992	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	150	GLN	0	-0.015	-0.028	24.983	0.036	0.036	0.000	0.000	0.000	0.000
117	A	151	GLU	-1	-0.755	-0.854	25.134	-0.296	-0.296	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.870	-0.900	26.444	-0.170	-0.170	0.000	0.000	0.000	0.000
119	A	153	THR	0	0.054	0.018	21.744	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.077	-0.050	24.185	0.007	0.007	0.000	0.000	0.000	0.000
121	A	155	GLY	0	0.012	0.004	26.893	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	156	GLU	-1	-0.832	-0.940	24.743	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	157	ALA	0	0.006	0.007	24.507	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	158	CYS	0	-0.063	-0.028	21.873	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	159	TRP	0	0.002	0.009	17.858	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	160	TRP	0	-0.009	-0.020	17.563	0.011	0.011	0.000	0.000	0.000	0.000
127	A	161	THR	0	-0.006	-0.013	17.223	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.033	0.000	10.794	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	163	HIS	0	-0.017	-0.026	15.108	0.135	0.135	0.000	0.000	0.000	0.000
130	A	164	PRO	0	0.023	0.019	14.027	-0.207	-0.207	0.000	0.000	0.000	0.000
131	A	165	ALA	0	0.032	0.015	14.338	0.095	0.095	0.000	0.000	0.000	0.000
132	A	166	SER	0	-0.047	-0.035	15.653	0.135	0.135	0.000	0.000	0.000	0.000
133	A	167	LYS	1	0.947	0.967	16.366	0.106	0.106	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.076	-0.034	13.289	0.153	0.153	0.000	0.000	0.000	0.000
135	A	169	GLN	0	0.004	-0.010	9.995	0.212	0.212	0.000	0.000	0.000	0.000
136	A	170	SER	0	0.005	0.015	12.800	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	171	GLU	-1	-0.793	-0.903	14.979	-0.334	-0.334	0.000	0.000	0.000	0.000
138	A	172	GLY	0	-0.020	-0.008	16.148	0.088	0.088	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.892	-0.943	11.205	0.525	0.525	0.000	0.000	0.000	0.000
140	A	174	LYS	1	0.895	0.946	7.603	-3.605	-3.605	0.000	0.000	0.000	0.000
141	A	175	VAL	0	0.043	0.034	7.389	0.037	0.037	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.858	0.919	4.294	-0.844	-0.700	-0.001	-0.038	-0.105	0.000
143	A	177	VAL	0	-0.005	-0.014	2.003	-1.851	-1.041	3.379	-1.348	-2.840	-0.006
144	A	178	GLY	0	-0.005	-0.010	4.092	-0.796	-0.520	0.000	-0.077	-0.198	0.000
145	A	179	ASP	-1	-0.820	-0.868	6.921	-1.032	-1.032	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.851	-0.904	9.340	-2.042	-2.042	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.063	-0.036	9.543	0.213	0.213	0.000	0.000	0.000	0.000
148	A	182	ILE	0	0.010	0.007	13.840	0.083	0.083	0.000	0.000	0.000	0.000
149	A	183	LEU	0	0.006	0.003	13.940	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.009	0.004	17.958	0.029	0.029	0.000	0.000	0.000	0.000
151	A	185	SER	0	-0.015	0.003	21.147	0.015	0.015	0.000	0.000	0.000	0.000
152	A	186	VAL	0	0.049	0.000	21.467	0.035	0.035	0.000	0.000	0.000	0.000
153	A	187	SER	0	-0.025	-0.002	24.186	0.034	0.034	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.053	-0.037	26.815	0.011	0.011	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.923	-0.951	25.378	-0.290	-0.290	0.000	0.000	0.000	0.000
156	A	190	ARG	1	0.769	0.885	25.862	0.330	0.330	0.000	0.000	0.000	0.000
157	A	191	TYR	0	0.020	0.009	21.968	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.024	0.017	18.006	0.034	0.034	0.000	0.000	0.000	0.000
159	A	193	HIS	0	-0.103	-0.061	21.189	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	194	LEU	0	0.006	-0.004	22.008	0.006	0.006	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.027	-0.018	23.816	0.050	0.050	0.000	0.000	0.000	0.000
162	A	196	TYR	0	0.007	-0.016	27.528	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.034	0.029	30.298	0.025	0.025	0.000	0.000	0.000	0.000
164	A	198	ASN	0	-0.057	-0.043	33.742	0.006	0.006	0.000	0.000	0.000	0.000
165	A	199	SER	0	-0.033	-0.016	34.789	0.005	0.005	0.000	0.000	0.000	0.000
166	A	200	SER	0	0.002	0.010	30.616	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	201	TRP	0	0.020	0.005	25.782	0.004	0.004	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.036	-0.028	26.962	0.012	0.012	0.000	0.000	0.000	0.000
169	A	203	VAL	0	0.036	0.011	21.558	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	204	ASP	-1	-0.791	-0.858	24.785	-0.449	-0.449	0.000	0.000	0.000	0.000
171	A	205	ALA	0	0.065	0.034	24.767	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.006	0.013	26.303	0.059	0.059	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.023	-0.008	27.247	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.023	-0.007	27.328	0.009	0.009	0.000	0.000	0.000	0.000
175	A	209	GLN	0	0.046	0.026	21.753	0.004	0.004	0.000	0.000	0.000	0.000
176	A	210	THR	0	-0.043	-0.029	19.500	0.032	0.032	0.000	0.000	0.000	0.000
177	A	211	LEU	0	-0.036	0.003	16.479	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	212	TRP	0	-0.009	-0.025	14.651	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.032	-0.035	11.855	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	214	VAL	0	-0.061	-0.028	9.242	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	215	ALA	0	-0.006	0.003	6.773	-0.954	-0.954	0.000	0.000	0.000	0.000
182	A	216	PRO	0	0.000	0.003	3.777	0.454	0.609	0.000	-0.024	-0.131	0.000
183	A	217	ILE	0	-0.003	0.003	7.081	0.074	0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)