FMO DATABASE

FMODB ID: ZVLKN

Calculation Name: 1QIL-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QIL

Chain ID: C

ChEMBL ID:

UniProt ID: P06886

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	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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2191032.545194
FMO2-HF: Nuclear repulsion	2114831.40122
FMO2-HF: Total energy	-76201.143974
FMO2-MP2: Total energy	-76427.651751

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(C:1:SER)

Summations of interaction energy for fragment #1(C:1:SER)

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.
-0.087	2.605	0.434	-1.369	-1.756	-0.003

Interaction energy analysis for fragmet #1(C:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	C	3	ASN	0	0.043	0.006	3.869	-0.339	1.012	-0.016	-0.649	-0.686	0.002
4	C	4	ASP	-1	-0.829	-0.899	6.335	0.072	0.072	0.000	0.000	0.000	0.000
5	C	5	ASN	0	0.025	0.015	9.077	0.192	0.192	0.000	0.000	0.000	0.000
6	C	6	ILE	0	-0.041	-0.017	7.680	0.070	0.070	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.839	0.907	5.318	0.108	0.108	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.851	-0.924	9.415	0.090	0.090	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.079	-0.037	12.590	0.029	0.029	0.000	0.000	0.000	0.000
10	C	10	LEU	0	-0.013	-0.007	8.734	0.048	0.048	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.848	-0.898	12.461	0.607	0.607	0.000	0.000	0.000	0.000
12	C	12	TRP	0	-0.023	-0.003	14.674	-0.037	-0.037	0.000	0.000	0.000	0.000
13	C	13	TYR	0	-0.064	-0.062	16.332	-0.029	-0.029	0.000	0.000	0.000	0.000
14	C	14	SER	0	-0.023	-0.017	15.171	0.029	0.029	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.062	-0.037	17.715	-0.019	-0.019	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.036	-0.023	19.895	-0.032	-0.032	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.000	0.003	23.057	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.794	-0.866	26.014	0.143	0.143	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.022	-0.031	29.528	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	20	PHE	0	-0.025	0.006	32.835	0.004	0.004	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.024	0.014	36.535	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.027	-0.020	39.643	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	23	SER	0	-0.011	-0.003	38.998	0.000	0.000	0.000	0.000	0.000	0.000
24	C	24	GLU	-1	-0.870	-0.917	41.939	0.036	0.036	0.000	0.000	0.000	0.000
25	C	25	VAL	0	0.000	0.011	42.416	0.002	0.002	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.034	-0.037	43.529	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.886	-0.955	43.371	0.018	0.018	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.083	-0.054	41.706	0.003	0.003	0.000	0.000	0.000	0.000
29	C	29	SER	0	0.028	0.015	41.579	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.007	-0.001	39.918	0.000	0.000	0.000	0.000	0.000	0.000
31	C	31	GLY	0	0.037	0.023	36.892	0.000	0.000	0.000	0.000	0.000	0.000
32	C	32	SER	0	-0.084	-0.046	35.795	0.004	0.004	0.000	0.000	0.000	0.000
33	C	33	MET	0	0.021	0.036	37.363	0.000	0.000	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.931	0.973	38.034	-0.039	-0.039	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.043	0.020	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	36	LYS	1	0.868	0.936	40.277	-0.055	-0.055	0.000	0.000	0.000	0.000
37	C	37	ASN	0	0.009	0.011	36.738	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	38	THR	0	0.033	0.003	40.630	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	ASP	-1	-0.801	-0.861	37.863	0.089	0.089	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.008	0.002	41.394	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	SER	0	-0.082	-0.057	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	42	ILE	0	-0.022	-0.018	38.786	-0.005	-0.005	0.000	0.000	0.000	0.000
43	C	43	SER	0	0.019	0.000	34.671	0.008	0.008	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.033	-0.004	34.610	-0.006	-0.006	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.019	-0.004	32.533	0.005	0.005	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.012	0.005	29.335	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	47	PHE	0	0.040	-0.005	32.136	0.005	0.005	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.016	-0.011	29.304	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	49	SER	0	-0.010	-0.008	32.092	-0.011	-0.011	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.001	-0.006	33.585	0.005	0.005	0.000	0.000	0.000	0.000
51	C	51	TYR	0	-0.048	-0.031	34.015	0.000	0.000	0.000	0.000	0.000	0.000
52	C	52	TYR	0	-0.034	-0.040	32.880	0.005	0.005	0.000	0.000	0.000	0.000
53	C	53	SER	0	0.061	0.037	36.306	0.003	0.003	0.000	0.000	0.000	0.000
54	C	54	PRO	0	-0.046	-0.015	37.347	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.039	0.016	40.147	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	PHE	0	-0.042	-0.008	39.434	0.000	0.000	0.000	0.000	0.000	0.000
57	C	57	THR	0	-0.009	-0.030	44.652	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.936	0.959	47.075	-0.025	-0.025	0.000	0.000	0.000	0.000
59	C	59	GLY	0	0.012	0.013	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.826	-0.877	46.225	0.025	0.025	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.785	0.860	44.741	-0.038	-0.038	0.000	0.000	0.000	0.000
62	C	62	VAL	0	0.007	0.007	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.806	-0.899	37.472	0.067	0.067	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.054	-0.021	34.131	-0.005	-0.005	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.004	-0.023	31.329	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	THR	0	0.010	-0.006	29.201	-0.003	-0.003	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.862	0.935	20.719	-0.187	-0.187	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.888	0.931	25.340	-0.192	-0.192	0.000	0.000	0.000	0.000
69	C	69	THR	0	-0.024	-0.020	24.769	0.012	0.012	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.861	0.947	24.495	-0.071	-0.071	0.000	0.000	0.000	0.000
71	C	71	LYS	1	0.939	0.967	25.958	-0.171	-0.171	0.000	0.000	0.000	0.000
72	C	72	SER	0	-0.001	0.001	27.583	-0.009	-0.009	0.000	0.000	0.000	0.000
73	C	73	GLN	0	-0.036	-0.015	31.232	0.003	0.003	0.000	0.000	0.000	0.000
74	C	74	HIS	0	0.062	0.029	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	75	THR	0	-0.056	-0.040	37.702	0.001	0.001	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.012	-0.014	40.404	0.002	0.002	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.852	-0.886	43.448	0.050	0.050	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.007	0.011	42.839	0.000	0.000	0.000	0.000	0.000	0.000
79	C	79	THR	0	-0.089	-0.048	41.886	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	TYR	0	0.026	0.011	32.470	0.003	0.003	0.000	0.000	0.000	0.000
81	C	81	ILE	0	-0.018	-0.013	35.300	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	82	HIS	0	0.058	0.022	32.080	0.013	0.013	0.000	0.000	0.000	0.000
83	C	83	PHE	0	0.022	-0.013	30.250	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	84	GLN	0	-0.005	0.000	29.134	0.001	0.001	0.000	0.000	0.000	0.000
85	C	85	ILE	0	-0.032	-0.007	26.068	-0.011	-0.011	0.000	0.000	0.000	0.000
86	C	86	SER	0	0.013	-0.022	29.043	0.006	0.006	0.000	0.000	0.000	0.000
87	C	87	GLY	0	0.017	0.034	31.223	0.008	0.008	0.000	0.000	0.000	0.000
88	C	88	VAL	0	-0.016	-0.009	31.995	0.007	0.007	0.000	0.000	0.000	0.000
89	C	89	THR	0	-0.014	0.008	35.729	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	90	ASN	0	0.044	0.000	38.395	0.005	0.005	0.000	0.000	0.000	0.000
91	C	91	THR	0	-0.004	-0.018	40.658	0.002	0.002	0.000	0.000	0.000	0.000
92	C	92	GLU	-1	-0.895	-0.919	42.745	0.032	0.032	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.779	0.895	39.683	-0.063	-0.063	0.000	0.000	0.000	0.000
94	C	94	LEU	0	0.012	0.008	40.271	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	95	PRO	0	-0.025	-0.026	43.533	0.003	0.003	0.000	0.000	0.000	0.000
96	C	96	THR	0	0.005	0.006	42.584	0.002	0.002	0.000	0.000	0.000	0.000
97	C	97	PRO	0	-0.010	0.004	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	98	ILE	0	0.000	0.002	36.990	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	GLU	-1	-0.839	-0.910	32.644	0.107	0.107	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.040	0.030	30.772	-0.008	-0.008	0.000	0.000	0.000	0.000
101	C	101	PRO	0	0.039	0.036	31.268	0.009	0.009	0.000	0.000	0.000	0.000
102	C	102	LEU	0	-0.040	-0.026	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	103	LYS	1	0.818	0.902	26.689	-0.026	-0.026	0.000	0.000	0.000	0.000
104	C	104	VAL	0	0.041	0.016	20.311	-0.010	-0.010	0.000	0.000	0.000	0.000
105	C	105	LYS	1	0.831	0.911	21.203	0.004	0.004	0.000	0.000	0.000	0.000
106	C	106	VAL	0	-0.002	-0.012	15.044	0.003	0.003	0.000	0.000	0.000	0.000
107	C	107	HIS	0	-0.044	-0.029	12.062	0.026	0.026	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.057	0.043	17.282	-0.013	-0.013	0.000	0.000	0.000	0.000
109	C	109	LYS	1	0.859	0.926	19.425	-0.124	-0.124	0.000	0.000	0.000	0.000
110	C	110	ASP	-1	-0.818	-0.890	21.036	0.055	0.055	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.045	-0.037	19.855	0.018	0.018	0.000	0.000	0.000	0.000
112	C	112	PRO	0	-0.002	-0.012	22.092	-0.005	-0.005	0.000	0.000	0.000	0.000
113	C	113	LEU	0	0.015	0.024	23.398	0.026	0.026	0.000	0.000	0.000	0.000
114	C	114	LYS	1	0.903	0.945	22.115	-0.315	-0.315	0.000	0.000	0.000	0.000
115	C	115	TYR	0	0.010	-0.003	23.732	0.020	0.020	0.000	0.000	0.000	0.000
116	C	116	TRP	0	0.003	0.010	25.653	0.010	0.010	0.000	0.000	0.000	0.000
117	C	117	PRO	0	0.031	0.026	28.159	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.818	0.895	31.150	-0.104	-0.104	0.000	0.000	0.000	0.000
119	C	119	PHE	0	0.003	-0.006	29.425	0.004	0.004	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.771	-0.901	35.611	0.071	0.071	0.000	0.000	0.000	0.000
121	C	121	LYS	1	0.797	0.913	36.005	-0.063	-0.063	0.000	0.000	0.000	0.000
122	C	122	LYS	1	0.788	0.890	38.805	-0.027	-0.027	0.000	0.000	0.000	0.000
123	C	123	GLN	0	0.043	0.015	38.120	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	124	LEU	0	0.010	-0.001	32.094	0.007	0.007	0.000	0.000	0.000	0.000
125	C	125	ALA	0	0.026	0.023	31.760	-0.008	-0.008	0.000	0.000	0.000	0.000
126	C	126	ILE	0	0.017	0.008	28.630	0.006	0.006	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.051	-0.053	26.757	0.007	0.007	0.000	0.000	0.000	0.000
128	C	128	THR	0	0.006	-0.007	26.257	0.008	0.008	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.007	0.008	27.172	0.013	0.013	0.000	0.000	0.000	0.000
130	C	130	ASP	-1	-0.713	-0.819	22.294	0.039	0.039	0.000	0.000	0.000	0.000
131	C	131	PHE	0	-0.015	-0.018	22.190	0.013	0.013	0.000	0.000	0.000	0.000
132	C	132	GLU	-1	-0.868	-0.934	22.601	0.183	0.183	0.000	0.000	0.000	0.000
133	C	133	ILE	0	-0.022	-0.008	22.269	0.021	0.021	0.000	0.000	0.000	0.000
134	C	134	ARG	1	0.777	0.868	17.156	0.010	0.010	0.000	0.000	0.000	0.000
135	C	135	ALA	0	0.048	0.039	18.672	0.045	0.045	0.000	0.000	0.000	0.000
136	C	136	GLN	0	0.024	-0.001	19.954	0.049	0.049	0.000	0.000	0.000	0.000
137	C	137	LEU	0	-0.010	-0.011	17.357	0.035	0.035	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.003	-0.011	14.502	0.053	0.053	0.000	0.000	0.000	0.000
139	C	139	GLN	0	-0.048	-0.014	15.472	0.168	0.168	0.000	0.000	0.000	0.000
140	C	140	ILE	0	-0.077	-0.027	18.136	0.031	0.031	0.000	0.000	0.000	0.000
141	C	141	HIS	0	-0.012	0.007	16.829	0.007	0.007	0.000	0.000	0.000	0.000
142	C	142	GLY	0	-0.001	0.009	12.917	0.005	0.005	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.013	-0.020	11.383	0.131	0.131	0.000	0.000	0.000	0.000
144	C	144	TYR	0	-0.056	-0.058	9.664	0.103	0.103	0.000	0.000	0.000	0.000
145	C	145	ARG	1	0.852	0.917	7.955	-0.723	-0.723	0.000	0.000	0.000	0.000
146	C	146	SER	0	-0.016	-0.030	5.158	1.094	1.094	0.000	0.000	0.000	0.000
147	C	147	SER	0	0.015	-0.024	2.442	-1.030	0.209	0.451	-0.713	-0.977	-0.005
148	C	148	ASP	-1	-0.768	-0.831	4.937	0.164	0.266	-0.001	-0.007	-0.093	0.000
149	C	149	LYS	1	0.813	0.914	8.208	-0.682	-0.682	0.000	0.000	0.000	0.000
150	C	150	THR	0	0.013	-0.002	7.314	0.165	0.165	0.000	0.000	0.000	0.000
151	C	151	GLY	0	0.046	0.020	10.474	-0.053	-0.053	0.000	0.000	0.000	0.000
152	C	152	GLY	0	0.004	0.013	14.015	0.065	0.065	0.000	0.000	0.000	0.000
153	C	153	TYR	0	-0.112	-0.078	17.451	-0.012	-0.012	0.000	0.000	0.000	0.000
154	C	154	TRP	0	0.001	-0.004	20.736	0.023	0.023	0.000	0.000	0.000	0.000
155	C	155	LYS	1	0.884	0.920	23.406	0.010	0.010	0.000	0.000	0.000	0.000
156	C	156	ILE	0	0.007	0.025	27.119	0.007	0.007	0.000	0.000	0.000	0.000
157	C	157	THR	0	-0.003	-0.011	30.280	-0.014	-0.014	0.000	0.000	0.000	0.000
158	C	158	MET	0	0.027	0.036	33.452	0.009	0.009	0.000	0.000	0.000	0.000
159	C	159	ASN	0	0.044	-0.003	36.861	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.828	-0.881	39.903	-0.014	-0.014	0.000	0.000	0.000	0.000
161	C	161	GLY	0	-0.023	-0.015	38.392	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	162	SER	0	-0.024	-0.023	36.906	-0.007	-0.007	0.000	0.000	0.000	0.000
163	C	163	THR	0	-0.060	-0.034	31.498	0.002	0.002	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.022	0.014	30.194	-0.004	-0.004	0.000	0.000	0.000	0.000
165	C	165	GLN	0	-0.008	-0.012	24.711	0.012	0.012	0.000	0.000	0.000	0.000
166	C	166	SER	0	-0.028	-0.014	22.725	-0.012	-0.012	0.000	0.000	0.000	0.000
167	C	167	ASP	-1	-0.747	-0.831	18.032	-0.251	-0.251	0.000	0.000	0.000	0.000
168	C	168	LEU	0	0.018	0.012	16.143	0.019	0.019	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.015	-0.021	13.920	0.013	0.013	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.854	0.912	14.569	0.269	0.269	0.000	0.000	0.000	0.000
171	C	171	LYS	1	0.941	0.990	17.194	-0.015	-0.015	0.000	0.000	0.000	0.000
172	C	172	PHE	0	-0.001	0.007	19.171	-0.020	-0.020	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.793	-0.858	22.686	-0.082	-0.082	0.000	0.000	0.000	0.000
174	C	174	TYR	0	0.055	-0.002	23.416	0.008	0.008	0.000	0.000	0.000	0.000
175	C	175	ASN	0	-0.050	-0.035	26.873	0.006	0.006	0.000	0.000	0.000	0.000
176	C	176	THR	0	-0.076	-0.059	29.273	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	GLU	-1	-0.724	-0.795	29.607	0.022	0.022	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.890	0.949	31.021	0.046	0.046	0.000	0.000	0.000	0.000
179	C	179	PRO	0	0.041	0.010	33.880	0.005	0.005	0.000	0.000	0.000	0.000
180	C	180	PRO	0	-0.030	-0.011	35.074	0.000	0.000	0.000	0.000	0.000	0.000
181	C	181	ILE	0	-0.007	0.011	32.851	-0.004	-0.004	0.000	0.000	0.000	0.000
182	C	182	ASN	0	-0.028	-0.034	36.874	0.009	0.009	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.007	-0.010	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	184	ASP	-1	-0.801	-0.894	36.983	0.031	0.031	0.000	0.000	0.000	0.000
185	C	185	GLU	-1	-0.857	-0.914	39.302	0.013	0.013	0.000	0.000	0.000	0.000
186	C	186	ILE	0	-0.036	-0.018	32.836	-0.006	-0.006	0.000	0.000	0.000	0.000
187	C	187	LYS	1	0.820	0.919	36.256	0.009	0.009	0.000	0.000	0.000	0.000
188	C	188	THR	0	-0.095	-0.078	31.484	0.002	0.002	0.000	0.000	0.000	0.000
189	C	189	ILE	0	0.029	0.014	27.033	-0.004	-0.004	0.000	0.000	0.000	0.000
190	C	190	GLU	-1	-0.783	-0.857	25.941	0.011	0.011	0.000	0.000	0.000	0.000
191	C	191	ALA	0	0.032	0.005	21.298	-0.006	-0.006	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.875	-0.907	20.117	-0.039	-0.039	0.000	0.000	0.000	0.000
193	C	193	ILE	0	0.012	0.008	13.749	-0.036	-0.036	0.000	0.000	0.000	0.000
194	C	194	ASN	0	-0.036	-0.043	11.577	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:SER)