FMO DATABASE

FMODB ID: QV29Y

Calculation Name: 1T3B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3B

Chain ID: A

ChEMBL ID:

UniProt ID: P45111

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301798.702173
FMO2-HF: Nuclear repulsion	2220664.386184
FMO2-HF: Total energy	-81134.315989
FMO2-MP2: Total energy	-81372.800423

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
-135.09	-127.657	12.233	-7.471	-12.193	0.067

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.774 / q_NPA : -0.911

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	4	ALA	0	0.001	-0.006	3.815	-8.013	-6.227	-0.010	-0.747	-1.030	0.004
4	A	5	ILE	0	0.050	0.019	2.440	-0.377	0.203	0.963	-0.497	-1.045	0.000
5	A	6	LYS	1	0.944	0.973	3.145	-51.561	-51.055	0.011	-0.157	-0.360	0.001
6	A	7	ARG	1	0.940	0.976	7.561	-27.632	-27.632	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.878	0.930	8.502	-28.116	-28.116	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.032	0.026	7.752	-0.669	-0.669	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.035	0.028	11.376	-0.640	-0.640	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.061	-0.030	13.466	-1.594	-1.594	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.030	-0.031	14.689	-0.385	-0.385	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.029	-0.001	16.319	0.173	0.173	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.036	-0.007	12.028	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.034	-0.029	13.493	0.641	0.641	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.059	-0.059	12.436	1.652	1.652	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.013	0.022	6.810	1.507	1.507	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.016	-0.010	6.730	1.918	1.918	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.074	-0.019	2.374	-10.099	-8.719	6.513	-3.002	-4.891	0.037
19	A	20	LYS	1	0.962	0.965	4.251	-32.683	-32.330	0.002	-0.077	-0.278	0.000
20	A	21	SER	0	-0.004	-0.006	5.048	2.386	2.529	-0.001	-0.002	-0.140	0.000
21	A	22	SER	0	0.023	-0.024	7.433	-4.882	-4.882	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.060	-0.029	9.688	0.394	0.394	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.016	-0.015	11.372	-2.030	-2.030	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.117	0.056	9.586	2.102	2.102	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.009	-0.008	9.091	-1.739	-1.739	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.020	0.014	8.378	0.240	0.240	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.869	0.995	2.136	-63.490	-61.029	4.757	-2.976	-4.241	0.025
28	A	29	THR	0	0.016	-0.003	6.741	-3.118	-3.118	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.046	-0.006	7.317	2.883	2.883	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.017	0.007	8.268	-4.191	-4.191	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.019	-0.008	10.428	0.287	0.287	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.836	-0.917	12.309	17.373	17.373	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.057	0.030	14.658	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.010	0.014	15.468	-1.000	-1.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.052	-0.022	12.251	1.667	1.667	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.012	0.029	11.268	-0.744	-0.744	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.017	-0.004	10.288	2.301	2.301	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.011	-0.002	6.979	-2.278	-2.278	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.018	-0.021	7.745	2.661	2.661	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.897	-0.952	4.517	52.146	52.364	-0.001	-0.012	-0.204	0.000
41	A	42	ASP	-1	-0.815	-0.862	4.927	26.207	26.213	-0.001	-0.001	-0.004	0.000
42	A	43	GLY	0	0.006	-0.009	7.615	0.289	0.289	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.822	0.908	8.601	-22.340	-22.340	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.008	-0.012	11.397	-1.483	-1.483	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.052	0.018	11.419	2.265	2.265	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.034	0.002	12.890	-1.644	-1.644	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.943	-0.976	14.687	17.801	17.801	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.006	-0.004	17.020	-1.050	-1.050	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.927	0.956	18.007	-13.958	-13.958	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.003	0.012	14.207	-0.719	-0.719	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.049	-0.032	17.757	0.022	0.022	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.756	-0.892	19.294	14.567	14.567	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.052	-0.024	21.721	-0.207	-0.207	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.027	-0.015	23.445	-0.267	-0.267	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.089	-0.050	25.499	-0.212	-0.212	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.024	0.012	27.794	-0.298	-0.298	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.068	0.037	27.723	-0.389	-0.389	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.041	-0.015	24.985	0.490	0.490	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.002	0.006	21.002	0.102	0.102	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.865	-0.930	17.976	17.981	17.981	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.071	0.038	13.692	0.207	0.207	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.047	-0.051	14.599	1.022	1.022	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.017	0.020	15.578	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.925	0.944	15.697	-15.494	-15.494	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.021	0.004	10.425	0.772	0.772	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.005	-0.006	13.944	0.311	0.311	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.002	0.008	16.875	-0.384	-0.384	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.873	-0.934	13.918	20.558	20.558	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.917	0.973	15.594	-18.117	-18.117	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.017	0.050	16.840	-0.594	-0.594	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.079	0.029	19.426	-1.103	-1.103	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.141	-0.096	17.075	-0.535	-0.535	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.055	-0.001	19.152	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.971	0.952	22.424	-13.103	-13.103	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.955	-0.968	24.481	11.970	11.970	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.899	-0.956	23.896	12.718	12.718	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.094	-0.029	23.853	-0.390	-0.390	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.008	0.009	28.961	-0.152	-0.152	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.032	-0.035	30.389	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.014	-0.013	33.138	-0.217	-0.217	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.002	-0.010	33.993	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.062	0.051	35.737	-0.264	-0.264	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.774	0.887	37.700	-7.247	-7.247	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.005	-0.026	36.138	0.262	0.262	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.955	-0.959	30.849	10.069	10.069	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.905	0.959	34.411	-8.263	-8.263	0.000	0.000	0.000	0.000
87	A	88	HIS	1	0.873	0.933	31.733	-9.194	-9.194	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.055	0.036	28.035	-0.171	-0.171	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.008	0.019	28.452	0.438	0.438	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.035	0.013	26.291	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.010	0.004	28.779	0.014	0.014	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.025	-0.003	24.861	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	MET	0	0.009	-0.014	30.953	-0.285	-0.285	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.812	-0.926	34.046	8.684	8.684	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.098	0.028	36.644	-0.093	-0.093	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.064	-0.018	39.763	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.077	-0.020	37.987	0.055	0.055	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.034	0.028	41.434	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.051	0.017	40.927	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.031	0.025	39.507	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.031	-0.015	42.629	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.025	-0.030	36.214	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.058	0.017	38.912	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.017	-0.015	41.153	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.045	-0.034	42.775	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.004	0.037	37.692	0.090	0.090	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.806	0.899	41.018	-6.753	-6.753	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.713	-0.842	43.377	7.006	7.006	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.047	-0.042	38.032	0.032	0.032	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.042	0.006	38.276	0.298	0.298	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.911	-0.947	39.899	7.281	7.281	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.049	-0.014	40.126	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.059	-0.023	38.211	0.129	0.129	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.019	-0.002	34.041	0.355	0.355	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.011	0.003	31.659	-0.289	-0.289	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.005	0.004	32.456	0.320	0.320	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.888	0.935	24.212	-12.141	-12.141	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.001	0.013	30.345	0.210	0.210	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.014	0.022	25.078	0.224	0.224	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.016	0.006	29.237	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.016	-0.025	28.414	0.332	0.332	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.002	-0.003	31.109	-0.269	-0.269	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.940	0.983	33.475	-8.179	-8.179	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.001	0.032	35.090	0.095	0.095	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.022	-0.009	33.460	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.014	0.021	30.270	-0.160	-0.160	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.008	-0.019	33.952	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.051	0.016	37.171	-0.373	-0.373	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.062	0.027	39.243	0.175	0.175	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.086	0.043	38.573	0.021	0.021	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.021	0.004	34.909	0.156	0.156	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.850	0.929	35.513	-8.412	-8.412	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.060	0.020	37.666	0.134	0.134	0.000	0.000	0.000	0.000
134	A	136	MET	0	0.007	0.025	34.701	0.099	0.099	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.749	-0.864	30.860	10.335	10.335	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.063	-0.011	34.265	0.113	0.113	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.001	-0.022	36.397	0.034	0.034	0.000	0.000	0.000	0.000
138	A	140	TRP	0	-0.021	-0.029	30.214	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.033	-0.018	31.028	0.139	0.139	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.050	-0.008	33.403	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.957	0.960	35.660	-7.894	-7.894	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.876	-0.941	37.343	8.221	8.221	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.052	0.015	33.557	-0.235	-0.235	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.075	0.057	36.495	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	147	PHE	0	-0.038	-0.002	38.452	-0.187	-0.187	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.012	-0.011	38.692	-0.143	-0.143	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.013	-0.001	36.173	-0.101	-0.101	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.001	-0.002	39.682	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.880	-0.935	42.533	6.568	6.568	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.001	0.006	41.235	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.890	-0.963	40.777	7.655	7.655	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.845	0.933	43.919	-6.914	-6.914	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.009	0.014	46.394	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.117	-0.065	47.050	-0.159	-0.159	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.000	-0.001	42.461	0.164	0.164	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.060	-0.019	40.779	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.965	0.972	44.044	-6.285	-6.285	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.946	-0.954	41.032	7.806	7.806	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.061	-0.002	39.227	0.065	0.065	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.876	0.980	34.991	-8.664	-8.664	0.000	0.000	0.000	0.000
161	A	163	THR	0	0.025	-0.007	32.834	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.100	-0.069	32.166	0.225	0.225	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.006	-0.009	26.758	0.451	0.451	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.052	0.036	26.511	0.448	0.448	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.016	0.016	27.074	0.263	0.263	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.865	0.896	25.478	-12.104	-12.104	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.908	0.967	20.799	-13.676	-13.676	0.000	0.000	0.000	0.000
168	A	170	HIS	0	-0.014	-0.009	23.570	0.133	0.133	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.013	-0.011	25.794	0.176	0.176	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.857	-0.931	22.908	13.194	13.194	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.022	0.009	19.864	0.428	0.428	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.054	0.012	22.471	0.161	0.161	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.008	-0.002	24.961	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.048	-0.011	17.262	-0.098	-0.098	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.002	-0.012	21.035	0.351	0.351	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.023	0.007	23.779	-0.254	-0.254	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.064	-0.024	26.769	-0.529	-0.529	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.923	0.950	29.274	-9.743	-9.743	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.005	0.000	32.451	-0.347	-0.347	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.047	0.014	33.338	0.195	0.195	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.048	-0.009	35.098	-0.244	-0.244	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.039	-0.030	30.897	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.015	0.019	31.020	0.246	0.246	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.004	-0.003	24.450	0.045	0.045	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.035	0.040	25.819	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.045	0.015	25.368	0.413	0.413	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.036	-0.030	23.482	0.690	0.690	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.004	-0.029	21.905	0.417	0.417	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.940	-0.960	22.842	11.013	11.013	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.016	-0.028	25.805	0.148	0.148	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.021	0.032	28.331	-0.155	-0.155	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.032	-0.022	30.983	-0.274	-0.274	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.056	0.029	32.427	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.040	-0.025	36.105	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.052	0.024	35.705	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.948	1.008	39.459	-6.855	-6.855	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.046	0.018	40.614	0.134	0.134	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.032	-0.002	40.360	0.137	0.137	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.891	-0.958	40.803	7.558	7.558	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.009	0.002	34.132	0.188	0.188	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.018	-0.009	36.177	0.281	0.281	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.998	1.004	36.771	-7.340	-7.340	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.015	0.017	35.045	0.166	0.166	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.071	-0.036	31.088	0.321	0.321	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.997	-0.998	32.811	8.557	8.557	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.952	-0.982	34.758	8.421	8.421	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.085	-0.038	30.428	0.212	0.212	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.016	-0.001	27.389	0.430	0.430	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)