FMO DATABASE

FMODB ID: VQJL1

Calculation Name: 3RD3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RD3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I1S1

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	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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1957892.198777
FMO2-HF: Nuclear repulsion	1883055.318923
FMO2-HF: Total energy	-74836.879854
FMO2-MP2: Total energy	-75050.041744

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-65.053	-60.612	0.04	-2.215	-2.265	0.011

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.849 / q_NPA : -0.912

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	9	ARG	1	0.963	0.993	3.645	-47.960	-44.585	0.018	-1.855	-1.537	0.010
4	A	10	GLN	0	-0.001	-0.020	3.343	-6.406	-5.847	0.024	-0.158	-0.425	0.000
5	A	11	HIS	0	0.013	0.014	4.225	-5.209	-4.796	-0.001	-0.198	-0.214	0.001
6	A	12	LEU	0	-0.003	-0.015	6.012	-5.728	-5.728	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.022	0.004	7.917	-3.461	-3.461	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.818	-0.906	7.781	26.015	26.015	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.074	-0.053	9.843	-2.749	-2.749	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.003	-0.004	11.733	-1.688	-1.688	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.034	-0.014	13.038	-1.699	-1.699	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.963	0.982	10.807	-23.120	-23.120	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.003	0.003	15.717	-0.983	-0.983	0.000	0.000	0.000	0.000
14	A	20	MET	0	0.007	0.021	17.383	-1.027	-1.027	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.026	0.007	18.715	-0.884	-0.884	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.009	0.007	20.607	-0.796	-0.796	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.849	0.917	21.967	-14.180	-14.180	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.036	0.050	22.531	-0.395	-0.395	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.047	-0.048	18.622	0.848	0.848	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.006	-0.009	22.106	0.499	0.499	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.041	0.035	25.178	-0.217	-0.217	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.021	0.005	19.663	0.053	0.053	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.020	0.016	21.858	0.273	0.273	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.004	-0.016	15.842	0.460	0.460	0.000	0.000	0.000	0.000
25	A	31	ASN	0	0.009	-0.007	17.761	1.094	1.094	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.772	-0.873	18.859	14.360	14.360	0.000	0.000	0.000	0.000
27	A	33	ILE	0	0.016	0.015	13.870	0.721	0.721	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.032	-0.017	13.878	1.151	1.151	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.013	-0.018	14.247	0.906	0.906	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.033	-0.009	15.445	-0.449	-0.449	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.041	-0.015	10.234	0.556	0.556	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.022	0.024	10.445	1.990	1.990	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.040	-0.010	8.196	1.778	1.778	0.000	0.000	0.000	0.000
34	A	40	PRO	0	0.039	0.011	10.102	-2.688	-2.688	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.986	0.984	12.021	-15.899	-15.899	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.015	-0.012	13.891	0.195	0.195	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.034	0.008	8.237	-0.544	-0.544	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.046	0.026	9.198	2.784	2.784	0.000	0.000	0.000	0.000
39	A	45	TYR	0	-0.024	-0.028	11.453	0.185	0.185	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.017	0.015	8.297	-2.504	-2.504	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.031	-0.021	4.644	1.023	1.117	-0.001	-0.004	-0.089	0.000
42	A	48	PHE	0	-0.027	-0.007	9.374	-1.455	-1.455	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.940	0.968	13.243	-19.125	-19.125	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.014	-0.016	16.468	-0.917	-0.917	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.903	0.950	16.742	-13.356	-13.356	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.781	-0.873	18.525	13.746	13.746	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.010	-0.011	14.183	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	54	PHE	0	-0.007	-0.001	11.238	0.186	0.186	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.069	0.035	15.145	0.598	0.598	0.000	0.000	0.000	0.000
50	A	56	GLN	0	-0.003	-0.021	17.893	-0.495	-0.495	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.020	0.000	12.897	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.006	0.009	12.785	0.168	0.168	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.023	0.016	14.812	-0.294	-0.294	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.928	-0.944	15.698	17.889	17.889	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.822	-0.921	11.889	22.772	22.772	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.027	-0.002	14.780	-0.324	-0.324	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.021	0.001	16.929	-0.577	-0.577	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.766	0.879	12.740	-20.185	-20.185	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.018	0.006	14.088	-0.434	-0.434	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.006	0.011	17.356	-0.717	-0.717	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.019	-0.022	20.628	-0.545	-0.545	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.033	0.026	19.571	-0.442	-0.442	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.867	-0.923	20.863	11.795	11.795	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.018	-0.011	22.372	-0.629	-0.629	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.779	-0.854	24.773	10.867	10.867	0.000	0.000	0.000	0.000
66	A	72	GLN	0	-0.067	-0.006	22.647	-0.362	-0.362	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.834	0.913	24.873	-11.341	-11.341	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.043	-0.028	28.152	-0.360	-0.360	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.059	-0.046	28.381	-0.292	-0.292	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.024	0.024	29.863	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.017	0.010	31.090	-0.327	-0.327	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.022	-0.019	34.099	0.076	0.076	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.037	0.003	32.485	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	80	ASN	0	-0.016	-0.006	36.448	0.111	0.111	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.050	0.026	36.989	0.202	0.202	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.833	0.875	37.000	-6.912	-6.912	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.831	-0.914	36.054	7.842	7.842	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.808	0.897	32.908	-8.307	-8.307	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.016	0.005	32.196	0.325	0.325	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.004	-0.007	33.383	0.189	0.189	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.027	-0.005	30.866	0.260	0.260	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.017	-0.022	26.651	0.247	0.247	0.000	0.000	0.000	0.000
83	A	89	TRP	0	0.045	0.010	29.365	0.286	0.286	0.000	0.000	0.000	0.000
84	A	90	GLN	0	-0.063	-0.034	31.110	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.935	0.957	22.057	-12.119	-12.119	0.000	0.000	0.000	0.000
86	A	92	TRP	0	-0.058	-0.034	26.478	0.413	0.413	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.044	-0.027	28.057	0.139	0.139	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.845	-0.909	27.849	9.702	9.702	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.055	-0.015	22.364	0.603	0.603	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.042	0.000	23.898	0.466	0.466	0.000	0.000	0.000	0.000
91	A	97	CYS	0	0.004	0.010	23.818	0.063	0.063	0.000	0.000	0.000	0.000
92	A	98	PRO	0	0.005	0.003	26.999	0.242	0.242	0.000	0.000	0.000	0.000
93	A	99	PRO	0	0.007	-0.003	28.681	0.042	0.042	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.804	-0.895	24.499	11.048	11.048	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.949	-0.975	18.393	15.624	15.624	0.000	0.000	0.000	0.000
96	A	103	GLN	0	-0.024	-0.008	22.564	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.976	0.975	17.876	-14.525	-14.525	0.000	0.000	0.000	0.000
98	A	105	CYS	0	0.007	0.021	21.181	0.368	0.368	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.072	0.018	18.486	-0.307	-0.307	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.074	0.057	23.115	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.012	-0.001	26.335	-0.289	-0.289	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.774	0.887	23.110	-12.477	-12.477	0.000	0.000	0.000	0.000
103	A	110	LEU	0	-0.010	-0.013	21.364	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.012	-0.028	25.921	-0.198	-0.198	0.000	0.000	0.000	0.000
105	A	112	ALA	0	-0.055	-0.016	29.241	-0.356	-0.356	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.804	-0.902	25.443	11.902	11.902	0.000	0.000	0.000	0.000
107	A	114	VAL	0	0.024	-0.005	28.736	0.090	0.090	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.060	-0.015	30.008	0.041	0.041	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.880	-0.937	29.458	10.005	10.005	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.092	-0.026	24.632	0.512	0.512	0.000	0.000	0.000	0.000
111	A	118	SER	0	-0.013	-0.035	24.801	-0.351	-0.351	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.808	-0.903	27.711	9.760	9.760	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.026	-0.018	24.481	-0.200	-0.200	0.000	0.000	0.000	0.000
114	A	121	MET	0	0.022	0.033	20.841	0.273	0.273	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.845	0.908	24.672	-9.891	-9.891	0.000	0.000	0.000	0.000
116	A	123	ILE	0	-0.042	-0.038	27.516	-0.166	-0.166	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.023	0.013	21.450	0.080	0.080	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.027	-0.006	24.121	0.134	0.134	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.840	0.922	25.784	-9.838	-9.838	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.822	-0.897	26.619	10.367	10.367	0.000	0.000	0.000	0.000
121	A	128	GLY	0	-0.003	-0.016	24.613	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	129	SER	0	-0.012	-0.007	25.413	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.890	-0.962	28.280	9.142	9.142	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.015	0.001	27.662	-0.222	-0.222	0.000	0.000	0.000	0.000
125	A	132	ILE	0	-0.023	-0.022	25.515	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	133	ILE	0	0.010	0.007	28.899	-0.239	-0.239	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.903	-0.950	31.631	8.397	8.397	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.795	0.868	25.917	-11.175	-11.175	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.011	-0.004	31.730	-0.207	-0.207	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.005	0.003	33.929	-0.295	-0.295	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.018	0.000	35.224	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.032	-0.020	33.942	-0.152	-0.152	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.002	-0.001	36.033	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	141	GLY	0	-0.063	-0.040	39.219	-0.224	-0.224	0.000	0.000	0.000	0.000
135	A	142	GLN	0	0.042	0.024	34.969	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.051	0.008	40.051	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.812	0.913	41.635	-7.086	-7.086	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.924	-0.951	42.949	6.861	6.861	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.833	-0.897	41.049	7.239	7.239	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.032	-0.013	44.483	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.048	-0.039	41.743	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	149	LEU	0	-0.081	-0.054	39.429	0.061	0.061	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.024	0.020	44.115	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.001	-0.010	45.943	0.126	0.126	0.000	0.000	0.000	0.000
145	A	152	CYS	0	-0.002	0.004	44.105	0.030	0.030	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.850	-0.919	44.432	6.907	6.907	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.033	-0.005	40.590	0.079	0.079	0.000	0.000	0.000	0.000
148	A	155	ARG	1	0.997	1.008	39.674	-7.147	-7.147	0.000	0.000	0.000	0.000
149	A	156	HIS	0	0.008	0.007	39.852	0.246	0.246	0.000	0.000	0.000	0.000
150	A	157	MET	0	0.030	0.015	40.243	0.126	0.126	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.009	0.016	36.039	0.127	0.127	0.000	0.000	0.000	0.000
152	A	159	SER	0	-0.004	-0.011	36.398	0.267	0.267	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.038	-0.008	37.449	0.104	0.104	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.019	-0.003	36.530	0.055	0.055	0.000	0.000	0.000	0.000
155	A	162	TYR	0	0.041	-0.004	29.072	0.238	0.238	0.000	0.000	0.000	0.000
156	A	163	GLN	0	-0.044	-0.027	33.610	0.223	0.223	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.015	0.008	35.800	0.080	0.080	0.000	0.000	0.000	0.000
158	A	165	TRP	0	0.047	0.018	31.766	0.113	0.113	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.006	0.000	29.644	0.235	0.235	0.000	0.000	0.000	0.000
160	A	167	GLY	0	-0.006	0.001	32.148	0.132	0.132	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.024	0.016	34.167	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.023	-0.021	28.928	0.227	0.227	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.023	-0.013	30.945	0.159	0.159	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.015	-0.002	32.189	0.017	0.017	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.015	-0.032	31.587	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	173	LYS	1	0.751	0.868	25.454	-11.209	-11.209	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.070	-0.014	30.866	0.016	0.016	0.000	0.000	0.000	0.000
168	A	175	HIS	0	0.016	-0.010	33.974	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.864	0.944	29.522	-10.014	-10.014	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.017	0.013	32.916	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.041	0.011	33.525	0.189	0.189	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.074	0.045	34.526	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	180	PRO	0	-0.025	-0.026	35.564	-0.119	-0.119	0.000	0.000	0.000	0.000
174	A	181	LEU	0	0.016	0.015	30.631	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.897	-0.950	34.833	7.944	7.944	0.000	0.000	0.000	0.000
176	A	183	THR	0	-0.011	0.000	37.571	-0.215	-0.215	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.026	0.029	35.678	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.012	0.009	35.845	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.006	-0.006	37.673	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	187	THR	0	-0.013	-0.017	40.763	-0.225	-0.225	0.000	0.000	0.000	0.000
181	A	188	THR	0	-0.005	-0.027	36.908	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.913	0.947	36.710	-7.896	-7.896	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.047	-0.010	41.993	-0.151	-0.151	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.039	-0.016	42.222	-0.118	-0.118	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.026	0.006	38.793	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.827	-0.874	42.515	6.959	6.959	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)