FMO DATABASE

FMODB ID: 982Q2

Calculation Name: 1WWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLX4

Base Structure: X-ray

Registration Date: 2023-09-23

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2064171.79718
FMO2-HF: Nuclear repulsion	1992395.028373
FMO2-HF: Total energy	-71776.768807
FMO2-MP2: Total energy	-71992.52992

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
148.556	154.406	0.177	-2.17	-3.852	0.02

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.928 / q_NPA : -0.970

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	13	PRO	0	-0.092	-0.031	3.589	1.268	3.166	0.003	-0.596	-1.304	0.008
4	A	14	GLY	0	0.047	0.023	5.313	-6.799	-6.692	-0.001	-0.004	-0.102	0.000
5	A	15	LEU	0	0.003	0.000	6.774	-1.509	-1.509	0.000	0.000	0.000	0.000
6	A	16	LEU	0	0.049	0.037	3.325	-11.396	-9.107	0.092	-1.092	-1.288	0.009
7	A	17	GLU	-1	-0.840	-0.951	5.372	44.127	44.180	-0.001	0.001	-0.051	0.000
8	A	18	GLU	-1	-0.911	-0.950	7.724	20.491	20.491	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.038	0.006	7.897	-3.246	-3.246	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.928	0.983	7.266	-40.176	-40.176	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.023	-0.006	11.085	-2.525	-2.525	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.070	-0.013	13.375	-2.134	-2.134	0.000	0.000	0.000	0.000
13	A	23	PRO	0	-0.030	-0.012	15.745	-0.356	-0.356	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.001	-0.010	16.665	-0.858	-0.858	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.874	0.939	19.977	-13.773	-13.773	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.006	0.014	18.821	-0.258	-0.258	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.860	-0.932	22.868	10.817	10.817	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.869	-0.936	25.673	11.645	11.645	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.934	-0.966	26.750	10.250	10.250	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.854	0.932	23.598	-12.818	-12.818	0.000	0.000	0.000	0.000
21	A	31	PHE	0	-0.037	-0.016	18.554	0.294	0.294	0.000	0.000	0.000	0.000
22	A	32	ARG	1	1.011	0.988	23.496	-11.206	-11.206	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.014	0.021	25.723	0.153	0.153	0.000	0.000	0.000	0.000
24	A	34	TRP	0	-0.080	-0.063	16.002	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.007	0.004	19.874	0.438	0.438	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.026	-0.019	22.584	0.102	0.102	0.000	0.000	0.000	0.000
27	A	37	GLN	0	-0.130	-0.064	23.999	-0.490	-0.490	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.843	-0.938	18.801	17.275	17.275	0.000	0.000	0.000	0.000
29	A	39	TYR	0	0.028	0.028	21.844	0.193	0.193	0.000	0.000	0.000	0.000
30	A	40	PRO	0	-0.014	-0.024	24.169	0.079	0.079	0.000	0.000	0.000	0.000
31	A	41	PHE	0	-0.015	-0.006	15.154	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	42	VAL	0	0.078	0.046	19.748	0.363	0.363	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.908	-0.948	21.123	11.757	11.757	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.039	-0.024	20.973	-0.170	-0.170	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.047	0.009	15.773	0.129	0.129	0.000	0.000	0.000	0.000
36	A	46	TYR	0	0.020	0.022	19.743	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.896	0.948	22.739	-11.940	-11.940	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.053	-0.036	14.620	-0.294	-0.294	0.000	0.000	0.000	0.000
39	A	49	GLN	0	0.012	-0.030	18.942	-0.169	-0.169	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.004	0.008	20.879	-0.318	-0.318	0.000	0.000	0.000	0.000
41	A	51	GLY	0	-0.019	-0.007	23.074	-0.431	-0.431	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.053	-0.020	16.999	-0.193	-0.193	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.012	-0.002	21.212	-0.349	-0.349	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.063	-0.017	24.241	-0.520	-0.520	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.866	-0.919	22.580	12.778	12.778	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.034	0.004	21.962	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.016	0.015	21.827	-0.750	-0.750	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.051	-0.004	24.484	0.302	0.302	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.051	-0.042	23.744	0.126	0.126	0.000	0.000	0.000	0.000
50	A	60	HIS	0	0.053	0.034	18.742	0.509	0.509	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.880	0.952	21.455	-10.666	-10.666	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.028	0.022	23.640	0.118	0.118	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.066	0.025	18.841	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.034	0.014	17.801	0.252	0.252	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.035	-0.011	20.928	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.007	0.001	21.828	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.008	0.016	18.277	0.069	0.069	0.000	0.000	0.000	0.000
58	A	68	LEU	0	0.003	0.002	20.085	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	69	MET	0	-0.036	-0.020	22.758	-0.372	-0.372	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.056	0.039	20.192	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.019	0.021	20.175	0.252	0.252	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.033	-0.026	21.816	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.925	-0.970	24.789	11.780	11.780	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.918	-0.955	19.231	15.886	15.886	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.034	-0.026	23.706	-0.231	-0.231	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.884	-0.946	25.931	10.009	10.009	0.000	0.000	0.000	0.000
67	A	77	TRP	0	-0.027	-0.013	23.849	-0.260	-0.260	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.019	-0.001	22.808	-0.365	-0.365	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.073	-0.020	27.046	-0.356	-0.356	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.075	-0.033	30.562	-0.376	-0.376	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.063	-0.018	27.478	-0.301	-0.301	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.018	-0.011	30.017	0.159	0.159	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.009	0.014	27.900	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.006	-0.038	29.899	-0.405	-0.405	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.003	0.026	29.775	0.139	0.139	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.080	-0.052	30.629	0.070	0.070	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.051	0.037	30.925	-0.311	-0.311	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.062	-0.016	30.501	0.234	0.234	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.074	0.034	24.883	0.176	0.176	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.032	0.027	24.207	0.069	0.069	0.000	0.000	0.000	0.000
81	A	91	PRO	0	0.041	0.002	24.536	0.412	0.412	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.011	-0.008	19.586	0.259	0.259	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.956	0.984	19.548	-14.862	-14.862	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.010	0.002	21.121	0.234	0.234	0.000	0.000	0.000	0.000
85	A	95	GLY	0	-0.008	-0.005	20.828	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	96	TYR	0	-0.033	-0.033	12.438	0.549	0.549	0.000	0.000	0.000	0.000
87	A	97	ILE	0	0.034	0.008	17.789	0.472	0.472	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.008	0.009	20.405	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.020	-0.003	13.687	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	100	LEU	0	0.025	0.030	15.247	0.197	0.197	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.888	-0.962	17.617	12.894	12.894	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.883	-0.909	18.166	16.389	16.389	0.000	0.000	0.000	0.000
93	A	103	MET	0	-0.022	-0.006	11.316	-0.145	-0.145	0.000	0.000	0.000	0.000
94	A	104	GLY	0	-0.028	-0.009	17.017	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	105	ARG	1	0.847	0.921	19.932	-13.904	-13.904	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.040	0.006	14.813	-0.494	-0.494	0.000	0.000	0.000	0.000
97	A	107	PRO	0	0.048	0.007	17.418	-0.329	-0.329	0.000	0.000	0.000	0.000
98	A	108	TYR	0	0.048	0.011	17.243	0.929	0.929	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.034	-0.004	15.297	0.670	0.670	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.022	0.010	12.128	0.439	0.439	0.000	0.000	0.000	0.000
101	A	111	ARG	1	0.821	0.917	12.472	-13.232	-13.232	0.000	0.000	0.000	0.000
102	A	112	VAL	0	0.018	0.013	13.890	0.918	0.918	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.010	0.015	8.062	1.117	1.117	0.000	0.000	0.000	0.000
104	A	114	PHE	0	0.004	-0.018	8.787	2.435	2.435	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.004	0.010	10.509	1.484	1.484	0.000	0.000	0.000	0.000
106	A	116	TYR	0	0.005	0.019	6.483	1.725	1.725	0.000	0.000	0.000	0.000
107	A	117	PHE	0	0.006	-0.008	2.917	-0.306	0.472	0.061	-0.268	-0.570	0.001
108	A	118	LEU	0	-0.015	-0.015	7.404	2.635	2.635	0.000	0.000	0.000	0.000
109	A	119	ASN	0	-0.009	-0.006	9.782	-0.736	-0.736	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.031	0.015	6.876	-0.685	-0.685	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.024	-0.010	5.380	2.158	2.158	0.000	0.000	0.000	0.000
112	A	122	PHE	0	-0.002	-0.008	6.854	-1.734	-1.734	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.004	0.000	9.502	-1.327	-1.327	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.934	-0.964	4.747	42.660	42.748	-0.001	-0.003	-0.084	0.000
115	A	125	ALA	0	-0.059	-0.031	8.099	-1.984	-1.984	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.001	-0.013	10.160	-2.422	-2.422	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.028	0.011	11.326	-1.640	-1.640	0.000	0.000	0.000	0.000
118	A	128	HIS	0	-0.056	-0.016	10.935	0.027	0.027	0.000	0.000	0.000	0.000
119	A	129	HIS	1	0.770	0.878	12.783	-24.495	-24.495	0.000	0.000	0.000	0.000
120	A	130	VAL	0	-0.022	0.001	15.606	-1.332	-1.332	0.000	0.000	0.000	0.000
121	A	131	PRO	0	-0.018	0.005	17.739	0.310	0.310	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.890	-0.961	18.446	16.910	16.910	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.981	-1.014	21.120	13.412	13.412	0.000	0.000	0.000	0.000
124	A	134	GLY	0	-0.012	0.007	24.792	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.022	0.009	26.379	0.139	0.139	0.000	0.000	0.000	0.000
126	A	136	TRP	0	0.040	0.016	21.838	0.161	0.161	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.081	0.054	22.245	0.538	0.538	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.957	-0.969	23.166	10.956	10.956	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.058	-0.019	22.179	0.054	0.054	0.000	0.000	0.000	0.000
130	A	140	SER	0	0.021	-0.019	18.761	0.312	0.312	0.000	0.000	0.000	0.000
131	A	141	GLN	0	-0.086	-0.032	20.142	0.420	0.420	0.000	0.000	0.000	0.000
132	A	142	HIS	0	-0.046	-0.032	22.260	-0.515	-0.515	0.000	0.000	0.000	0.000
133	A	143	TRP	0	-0.028	-0.004	16.554	-0.808	-0.808	0.000	0.000	0.000	0.000
134	A	144	PHE	0	-0.014	0.003	14.069	0.712	0.712	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.057	0.029	18.938	-0.598	-0.598	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.027	-0.001	19.729	0.714	0.714	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.933	-0.972	20.399	13.255	13.255	0.000	0.000	0.000	0.000
138	A	148	PHE	0	0.006	0.024	12.298	0.446	0.446	0.000	0.000	0.000	0.000
139	A	149	GLN	0	0.041	-0.006	13.700	1.061	1.061	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.036	0.000	15.252	0.499	0.499	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.051	0.009	16.866	0.124	0.124	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.005	-0.006	9.729	0.294	0.294	0.000	0.000	0.000	0.000
143	A	153	TYR	0	-0.023	-0.005	12.984	0.606	0.606	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.874	-0.944	14.313	15.780	15.780	0.000	0.000	0.000	0.000
145	A	155	LEU	0	-0.043	-0.031	12.870	-0.324	-0.324	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.951	-0.966	9.075	27.962	27.962	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.036	-0.017	11.462	0.072	0.072	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.059	-0.018	14.420	-0.776	-0.776	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.011	-0.001	9.848	-0.434	-0.434	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.929	0.953	9.958	-23.517	-23.517	0.000	0.000	0.000	0.000
151	A	161	GLY	0	-0.017	0.005	11.269	-0.354	-0.354	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.031	-0.027	13.380	-0.546	-0.546	0.000	0.000	0.000	0.000
153	A	163	TRP	0	-0.075	-0.027	5.394	-0.664	-0.664	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.990	-1.003	11.004	15.319	15.319	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.953	-0.962	12.796	15.560	15.560	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.019	-0.002	10.040	-0.548	-0.548	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.859	-0.939	11.853	19.054	19.054	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.060	0.012	8.933	1.135	1.135	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.956	-0.981	8.874	24.495	24.495	0.000	0.000	0.000	0.000
160	A	170	VAL	0	-0.042	-0.015	11.368	0.610	0.610	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.041	0.011	6.632	0.523	0.523	0.000	0.000	0.000	0.000
162	A	172	ARG	1	1.000	1.008	6.647	-24.044	-24.044	0.000	0.000	0.000	0.000
163	A	173	THR	0	-0.108	-0.035	8.090	0.879	0.879	0.000	0.000	0.000	0.000
164	A	174	TYR	0	-0.010	-0.018	10.804	-0.453	-0.453	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.034	0.023	3.693	-1.153	-0.647	0.025	-0.206	-0.325	0.002
166	A	176	ARG	1	0.887	0.948	7.424	-22.009	-22.009	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.827	0.874	8.276	-19.847	-19.847	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.015	0.019	8.631	-1.366	-1.366	0.000	0.000	0.000	0.000
169	A	179	LEU	0	0.013	0.013	4.754	-1.159	-1.028	-0.001	-0.002	-0.128	0.000
170	A	180	GLU	-1	-0.904	-0.969	9.035	22.870	22.870	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.030	-0.008	12.429	-1.616	-1.616	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.766	-0.890	9.782	24.921	24.921	0.000	0.000	0.000	0.000
173	A	183	LYS	1	0.852	0.932	11.916	-24.569	-24.569	0.000	0.000	0.000	0.000
174	A	184	ALA	0	-0.038	-0.019	13.352	-1.629	-1.629	0.000	0.000	0.000	0.000
175	A	185	THR	0	0.043	0.012	15.829	-1.716	-1.716	0.000	0.000	0.000	0.000
176	A	186	TRP	0	0.051	0.031	12.403	-2.021	-2.021	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.046	-0.020	16.468	-1.301	-1.301	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.050	-0.016	18.565	-1.075	-1.075	0.000	0.000	0.000	0.000
179	A	189	LEU	0	0.016	0.000	18.387	-0.919	-0.919	0.000	0.000	0.000	0.000
180	A	190	LEU	0	-0.101	-0.034	19.302	-0.531	-0.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)