FMO DATABASE

FMODB ID: 2NR9R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2183276.76873
FMO2-HF: Nuclear repulsion	2107077.12331
FMO2-HF: Total energy	-76199.645419
FMO2-MP2: Total energy	-76426.033406

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.
-1.524	2.502	0.025	-1.949	-2.101	0.005

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 : 0.033 / q_NPA : 0.018

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	0.006	-0.018	3.369	-1.796	1.352	0.014	-1.702	-1.460	0.005
4	C	4	ASP	-1	-0.824	-0.918	5.934	0.460	0.460	0.000	0.000	0.000	0.000
5	C	5	ASN	0	-0.002	0.009	8.333	0.100	0.100	0.000	0.000	0.000	0.000
6	C	6	ILE	0	-0.023	-0.011	7.713	0.019	0.019	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.892	0.946	3.662	-0.634	-0.476	0.000	-0.026	-0.131	0.000
8	C	8	ASP	-1	-0.844	-0.908	9.180	-0.056	-0.056	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.086	-0.044	12.462	0.054	0.054	0.000	0.000	0.000	0.000
10	C	10	LEU	0	-0.007	-0.007	9.036	0.044	0.044	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.876	-0.914	12.464	0.082	0.082	0.000	0.000	0.000	0.000
12	C	12	TRP	0	-0.060	-0.032	14.555	0.046	0.046	0.000	0.000	0.000	0.000
13	C	13	TYR	0	-0.062	-0.057	16.249	0.037	0.037	0.000	0.000	0.000	0.000
14	C	14	SER	0	-0.036	-0.014	15.201	0.019	0.019	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.063	-0.023	17.555	0.037	0.037	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.000	0.011	20.039	0.022	0.022	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.057	-0.042	23.182	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.801	-0.872	26.197	-0.050	-0.050	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.008	-0.014	29.789	-0.013	-0.013	0.000	0.000	0.000	0.000
20	C	20	PHE	0	-0.028	-0.004	32.797	0.009	0.009	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.005	0.004	36.411	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.026	-0.015	39.409	0.003	0.003	0.000	0.000	0.000	0.000
23	C	23	SER	0	-0.021	-0.008	39.045	0.005	0.005	0.000	0.000	0.000	0.000
24	C	24	GLU	-1	-0.957	-0.984	41.949	-0.035	-0.035	0.000	0.000	0.000	0.000
25	C	25	VAL	0	-0.016	0.003	42.536	0.002	0.002	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.038	-0.037	43.591	0.004	0.004	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.943	-0.994	43.555	-0.030	-0.030	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.087	-0.054	42.258	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	29	SER	0	0.026	0.037	41.356	0.003	0.003	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.026	0.006	39.458	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	GLY	0	0.015	0.009	36.665	0.003	0.003	0.000	0.000	0.000	0.000
32	C	32	SER	0	-0.072	-0.048	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	33	MET	0	0.043	0.044	37.425	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.954	0.997	38.016	0.020	0.020	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.019	-0.002	37.984	0.000	0.000	0.000	0.000	0.000	0.000
36	C	36	LYS	1	0.931	0.975	40.189	0.023	0.023	0.000	0.000	0.000	0.000
37	C	37	ASN	0	0.033	0.013	36.934	-0.009	-0.009	0.000	0.000	0.000	0.000
38	C	38	THR	0	0.026	0.003	40.860	0.005	0.005	0.000	0.000	0.000	0.000
39	C	39	ASP	-1	-0.848	-0.909	37.985	-0.022	-0.022	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.003	-0.006	41.631	0.005	0.005	0.000	0.000	0.000	0.000
41	C	41	SER	0	-0.079	-0.023	37.497	0.001	0.001	0.000	0.000	0.000	0.000
42	C	42	ILE	0	-0.051	-0.028	38.749	-0.003	-0.003	0.000	0.000	0.000	0.000
43	C	43	SER	0	0.022	-0.015	34.618	0.004	0.004	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.023	-0.002	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.033	-0.004	32.452	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.013	0.005	29.038	0.003	0.003	0.000	0.000	0.000	0.000
47	C	47	PHE	0	0.011	-0.017	32.255	-0.011	-0.011	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.003	-0.012	29.281	0.005	0.005	0.000	0.000	0.000	0.000
49	C	49	SER	0	-0.021	-0.011	31.961	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.005	-0.003	33.639	0.006	0.006	0.000	0.000	0.000	0.000
51	C	51	TYR	0	-0.055	-0.030	33.741	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	TYR	0	-0.034	-0.020	32.978	0.001	0.001	0.000	0.000	0.000	0.000
53	C	53	SER	0	0.042	0.030	36.173	0.002	0.002	0.000	0.000	0.000	0.000
54	C	54	PRO	0	-0.027	-0.019	37.350	0.002	0.002	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.038	0.016	40.259	0.004	0.004	0.000	0.000	0.000	0.000
56	C	56	PHE	0	-0.028	0.005	40.144	0.002	0.002	0.000	0.000	0.000	0.000
57	C	57	THR	0	-0.011	-0.006	44.802	0.003	0.003	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.986	0.968	47.253	0.026	0.026	0.000	0.000	0.000	0.000
59	C	59	GLY	0	-0.015	0.008	47.801	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.856	-0.916	46.261	-0.058	-0.058	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.916	0.954	44.728	0.043	0.043	0.000	0.000	0.000	0.000
62	C	62	VAL	0	-0.004	0.004	39.811	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.823	-0.911	37.279	-0.076	-0.076	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.021	-0.015	33.998	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	65	ASN	0	0.029	0.018	30.967	0.007	0.007	0.000	0.000	0.000	0.000
66	C	66	THR	0	-0.011	-0.031	29.178	-0.011	-0.011	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.915	0.972	20.672	0.182	0.182	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.914	0.949	25.326	0.041	0.041	0.000	0.000	0.000	0.000
69	C	69	THR	0	-0.042	-0.037	24.775	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.926	0.963	24.886	0.008	0.008	0.000	0.000	0.000	0.000
71	C	71	LYS	1	0.944	0.975	25.160	-0.092	-0.092	0.000	0.000	0.000	0.000
72	C	72	SER	0	0.031	0.021	27.898	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	GLN	0	-0.057	-0.020	31.528	0.010	0.010	0.000	0.000	0.000	0.000
74	C	74	HIS	0	0.055	0.028	34.319	-0.008	-0.008	0.000	0.000	0.000	0.000
75	C	75	THR	0	-0.036	-0.014	37.718	0.005	0.005	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.032	0.009	40.219	0.002	0.002	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.894	-0.946	43.272	0.014	0.014	0.000	0.000	0.000	0.000
78	C	78	GLY	0	-0.002	0.009	43.102	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	79	THR	0	-0.080	-0.048	41.440	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	80	TYR	0	0.016	0.018	33.105	0.002	0.002	0.000	0.000	0.000	0.000
81	C	81	ILE	0	-0.031	-0.019	35.529	-0.006	-0.006	0.000	0.000	0.000	0.000
82	C	82	HIS	0	0.054	0.018	32.190	0.006	0.006	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.007	-0.014	29.912	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	84	GLN	0	-0.007	-0.007	29.094	0.000	0.000	0.000	0.000	0.000	0.000
85	C	85	ILE	0	-0.046	-0.020	26.082	0.004	0.004	0.000	0.000	0.000	0.000
86	C	86	SER	0	-0.010	-0.015	29.049	-0.010	-0.010	0.000	0.000	0.000	0.000
87	C	87	GLY	0	0.030	0.025	31.390	0.007	0.007	0.000	0.000	0.000	0.000
88	C	88	VAL	0	0.019	0.016	32.299	0.006	0.006	0.000	0.000	0.000	0.000
89	C	89	THR	0	-0.028	0.007	35.684	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	90	ASN	0	0.074	0.034	38.350	0.004	0.004	0.000	0.000	0.000	0.000
91	C	91	THR	0	-0.007	-0.022	40.641	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	92	GLU	-1	-0.930	-0.949	42.705	-0.080	-0.080	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.878	0.943	39.448	0.078	0.078	0.000	0.000	0.000	0.000
94	C	94	LEU	0	-0.011	-0.002	39.377	0.002	0.002	0.000	0.000	0.000	0.000
95	C	95	PRO	0	-0.028	-0.019	43.201	0.003	0.003	0.000	0.000	0.000	0.000
96	C	96	THR	0	-0.015	-0.011	42.920	0.004	0.004	0.000	0.000	0.000	0.000
97	C	97	PRO	0	0.018	0.008	38.353	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	98	ILE	0	0.007	0.014	36.446	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	GLU	-1	-0.919	-0.963	31.958	-0.180	-0.180	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.011	0.013	31.162	0.001	0.001	0.000	0.000	0.000	0.000
101	C	101	PRO	0	0.038	0.016	31.117	-0.012	-0.012	0.000	0.000	0.000	0.000
102	C	102	LEU	0	0.020	0.017	23.991	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	103	LYS	1	0.856	0.934	26.612	0.258	0.258	0.000	0.000	0.000	0.000
104	C	104	VAL	0	0.061	0.024	20.000	-0.017	-0.017	0.000	0.000	0.000	0.000
105	C	105	LYS	1	0.935	0.985	21.477	0.391	0.391	0.000	0.000	0.000	0.000
106	C	106	VAL	0	0.003	-0.005	15.246	-0.043	-0.043	0.000	0.000	0.000	0.000
107	C	107	HIS	0	-0.075	-0.041	12.045	0.150	0.150	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.039	0.029	17.475	0.036	0.036	0.000	0.000	0.000	0.000
109	C	109	LYS	1	0.878	0.949	19.711	0.454	0.454	0.000	0.000	0.000	0.000
110	C	110	ASP	-1	-0.929	-0.966	21.271	-0.361	-0.361	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.046	-0.049	19.390	0.014	0.014	0.000	0.000	0.000	0.000
112	C	112	PRO	0	0.002	-0.010	21.742	0.011	0.011	0.000	0.000	0.000	0.000
113	C	113	LEU	0	0.023	0.024	22.891	-0.022	-0.022	0.000	0.000	0.000	0.000
114	C	114	LYS	1	0.928	0.959	21.376	0.264	0.264	0.000	0.000	0.000	0.000
115	C	115	TYR	0	-0.021	-0.021	23.695	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	116	TRP	0	-0.008	0.010	25.508	-0.011	-0.011	0.000	0.000	0.000	0.000
117	C	117	PRO	0	0.021	0.013	27.657	0.011	0.011	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.922	0.968	30.766	0.127	0.127	0.000	0.000	0.000	0.000
119	C	119	PHE	0	0.012	-0.012	29.205	0.005	0.005	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.867	-0.946	35.357	-0.097	-0.097	0.000	0.000	0.000	0.000
121	C	121	LYS	1	0.809	0.912	36.044	0.109	0.109	0.000	0.000	0.000	0.000
122	C	122	LYS	1	0.900	0.961	38.383	0.098	0.098	0.000	0.000	0.000	0.000
123	C	123	GLN	0	0.028	-0.006	37.773	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	124	LEU	0	-0.008	0.000	31.661	0.004	0.004	0.000	0.000	0.000	0.000
125	C	125	ALA	0	0.056	0.028	31.812	-0.003	-0.003	0.000	0.000	0.000	0.000
126	C	126	ILE	0	0.027	0.005	28.312	-0.011	-0.011	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.033	-0.024	26.694	-0.016	-0.016	0.000	0.000	0.000	0.000
128	C	128	THR	0	-0.015	0.001	26.139	-0.008	-0.008	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.041	0.011	27.021	-0.010	-0.010	0.000	0.000	0.000	0.000
130	C	130	ASP	-1	-0.753	-0.860	22.774	-0.374	-0.374	0.000	0.000	0.000	0.000
131	C	131	PHE	0	-0.027	-0.023	22.192	-0.029	-0.029	0.000	0.000	0.000	0.000
132	C	132	GLU	-1	-0.919	-0.950	22.528	-0.205	-0.205	0.000	0.000	0.000	0.000
133	C	133	ILE	0	-0.009	-0.010	21.956	-0.019	-0.019	0.000	0.000	0.000	0.000
134	C	134	ARG	1	0.813	0.876	17.419	0.467	0.467	0.000	0.000	0.000	0.000
135	C	135	ALA	0	0.052	0.055	18.200	-0.051	-0.051	0.000	0.000	0.000	0.000
136	C	136	GLN	0	0.042	0.008	19.517	-0.020	-0.020	0.000	0.000	0.000	0.000
137	C	137	LEU	0	-0.033	-0.017	17.042	-0.024	-0.024	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.012	0.006	14.214	-0.047	-0.047	0.000	0.000	0.000	0.000
139	C	139	GLN	0	-0.051	-0.034	15.010	-0.034	-0.034	0.000	0.000	0.000	0.000
140	C	140	ILE	0	-0.063	-0.018	17.460	0.025	0.025	0.000	0.000	0.000	0.000
141	C	141	HIS	0	0.015	0.013	16.302	-0.035	-0.035	0.000	0.000	0.000	0.000
142	C	142	GLY	0	-0.001	0.005	12.294	-0.091	-0.091	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.010	-0.012	10.932	-0.251	-0.251	0.000	0.000	0.000	0.000
144	C	144	TYR	0	-0.063	-0.099	9.618	0.205	0.205	0.000	0.000	0.000	0.000
145	C	145	ARG	1	0.869	0.945	8.154	0.437	0.437	0.000	0.000	0.000	0.000
146	C	146	SER	0	-0.011	-0.001	4.618	0.004	0.094	-0.001	-0.006	-0.082	0.000
147	C	147	SER	0	0.021	-0.014	3.282	-0.734	-0.213	0.013	-0.211	-0.324	0.000
148	C	148	ASP	-1	-0.845	-0.915	5.054	-1.593	-1.484	-0.001	-0.004	-0.104	0.000
149	C	149	LYS	1	0.863	0.940	8.332	1.880	1.880	0.000	0.000	0.000	0.000
150	C	150	THR	0	-0.013	-0.012	7.670	0.134	0.134	0.000	0.000	0.000	0.000
151	C	151	GLY	0	0.079	0.043	10.862	0.120	0.120	0.000	0.000	0.000	0.000
152	C	152	GLY	0	0.011	0.012	14.275	-0.008	-0.008	0.000	0.000	0.000	0.000
153	C	153	TYR	0	-0.053	-0.035	17.727	0.014	0.014	0.000	0.000	0.000	0.000
154	C	154	TRP	0	0.004	-0.001	20.927	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	155	LYS	1	0.942	0.955	23.632	0.292	0.292	0.000	0.000	0.000	0.000
156	C	156	ILE	0	0.000	0.007	27.271	0.002	0.002	0.000	0.000	0.000	0.000
157	C	157	THR	0	-0.016	-0.012	30.403	0.004	0.004	0.000	0.000	0.000	0.000
158	C	158	MET	0	0.045	0.031	33.620	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ASN	0	-0.001	-0.022	36.896	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.872	-0.927	39.919	-0.146	-0.146	0.000	0.000	0.000	0.000
161	C	161	GLY	0	-0.052	-0.023	38.038	0.002	0.002	0.000	0.000	0.000	0.000
162	C	162	SER	0	0.006	0.014	36.830	-0.010	-0.010	0.000	0.000	0.000	0.000
163	C	163	THR	0	-0.095	-0.052	31.522	-0.012	-0.012	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.021	0.014	30.019	0.007	0.007	0.000	0.000	0.000	0.000
165	C	165	GLN	0	0.002	-0.003	24.461	0.015	0.015	0.000	0.000	0.000	0.000
166	C	166	SER	0	-0.007	0.005	23.013	0.011	0.011	0.000	0.000	0.000	0.000
167	C	167	ASP	-1	-0.763	-0.868	18.254	-0.681	-0.681	0.000	0.000	0.000	0.000
168	C	168	LEU	0	-0.015	0.002	16.410	0.009	0.009	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.045	0.007	13.983	-0.072	-0.072	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.912	0.962	14.870	0.587	0.587	0.000	0.000	0.000	0.000
171	C	171	LYS	1	0.980	1.002	17.327	0.205	0.205	0.000	0.000	0.000	0.000
172	C	172	PHE	0	-0.006	0.004	19.152	0.009	0.009	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.890	-0.949	22.564	-0.232	-0.232	0.000	0.000	0.000	0.000
174	C	174	TYR	0	0.031	-0.014	23.468	0.011	0.011	0.000	0.000	0.000	0.000
175	C	175	ASN	0	0.014	0.002	26.839	0.004	0.004	0.000	0.000	0.000	0.000
176	C	176	THR	0	-0.017	0.000	28.653	0.011	0.011	0.000	0.000	0.000	0.000
177	C	177	GLU	-1	-0.792	-0.878	29.794	-0.169	-0.169	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.918	0.981	31.138	0.190	0.190	0.000	0.000	0.000	0.000
179	C	179	PRO	0	0.019	-0.004	33.811	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	180	PRO	0	-0.015	-0.002	34.956	-0.009	-0.009	0.000	0.000	0.000	0.000
181	C	181	ILE	0	0.022	0.027	33.308	0.004	0.004	0.000	0.000	0.000	0.000
182	C	182	ASN	0	0.023	0.000	36.970	0.006	0.006	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.004	-0.015	34.450	-0.007	-0.007	0.000	0.000	0.000	0.000
184	C	184	ASP	-1	-0.858	-0.932	36.936	-0.122	-0.122	0.000	0.000	0.000	0.000
185	C	185	GLU	-1	-0.942	-0.971	39.147	-0.121	-0.121	0.000	0.000	0.000	0.000
186	C	186	ILE	0	-0.042	-0.013	32.775	-0.007	-0.007	0.000	0.000	0.000	0.000
187	C	187	LYS	1	0.934	0.983	35.942	0.177	0.177	0.000	0.000	0.000	0.000
188	C	188	THR	0	-0.081	-0.060	31.730	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	ILE	0	0.023	0.017	26.866	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	190	GLU	-1	-0.933	-0.968	26.149	-0.303	-0.303	0.000	0.000	0.000	0.000
191	C	191	ALA	0	0.012	-0.005	21.207	-0.005	-0.005	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.936	-0.958	20.203	-0.474	-0.474	0.000	0.000	0.000	0.000
193	C	193	ILE	0	-0.028	-0.009	13.727	-0.048	-0.048	0.000	0.000	0.000	0.000
194	C	194	ASN	0	0.048	0.013	11.389	0.038	0.038	0.000	0.000	0.000	0.000

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