FMO DATABASE

FMODB ID: 6Y7KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2184078.335309
FMO2-HF: Nuclear repulsion	2107877.606732
FMO2-HF: Total energy	-76200.728577
FMO2-MP2: Total energy	-76427.166607

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.
-1.129	2.198	0.487	-1.717	-2.097	0

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 : 0.009 / q_NPA : 0.002

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	0.017	-0.009	3.413	-1.294	0.581	0.012	-0.902	-0.984	0.001
4	C	4	ASP	-1	-0.807	-0.904	5.998	0.244	0.244	0.000	0.000	0.000	0.000
5	C	5	ASN	0	0.001	0.014	8.355	0.158	0.158	0.000	0.000	0.000	0.000
6	C	6	ILE	0	-0.015	-0.013	7.730	0.084	0.084	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.856	0.918	4.426	0.109	0.174	-0.001	-0.002	-0.062	0.000
8	C	8	ASP	-1	-0.852	-0.911	9.196	0.108	0.108	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.093	-0.047	12.461	0.043	0.043	0.000	0.000	0.000	0.000
10	C	10	LEU	0	-0.004	-0.001	8.811	0.042	0.042	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.868	-0.909	12.470	0.393	0.393	0.000	0.000	0.000	0.000
12	C	12	TRP	0	-0.020	-0.013	14.564	-0.008	-0.008	0.000	0.000	0.000	0.000
13	C	13	TYR	0	-0.081	-0.078	16.312	-0.006	-0.006	0.000	0.000	0.000	0.000
14	C	14	SER	0	-0.036	-0.018	15.154	0.011	0.011	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.061	-0.034	17.556	0.000	0.000	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.014	0.004	20.043	-0.012	-0.012	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.027	-0.021	23.184	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.802	-0.872	26.201	0.093	0.093	0.000	0.000	0.000	0.000
19	C	19	THR	0	0.011	-0.005	29.795	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	20	PHE	0	-0.019	-0.004	32.801	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.006	0.011	36.416	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.061	-0.034	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	SER	0	0.003	-0.001	39.082	0.001	0.001	0.000	0.000	0.000	0.000
24	C	24	GLU	-1	-0.868	-0.920	41.956	0.023	0.023	0.000	0.000	0.000	0.000
25	C	25	VAL	0	-0.020	-0.003	42.455	0.002	0.002	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.047	-0.042	43.626	0.000	0.000	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.916	-0.982	43.629	0.014	0.014	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.084	-0.059	41.945	0.001	0.001	0.000	0.000	0.000	0.000
29	C	29	SER	0	0.028	0.039	41.544	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.022	0.004	39.614	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	31	GLY	0	0.024	0.013	36.694	0.001	0.001	0.000	0.000	0.000	0.000
32	C	32	SER	0	-0.083	-0.049	35.676	0.003	0.003	0.000	0.000	0.000	0.000
33	C	33	MET	0	0.027	0.038	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.950	0.990	38.030	-0.028	-0.028	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.022	-0.002	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	36	LYS	1	0.904	0.966	40.201	-0.038	-0.038	0.000	0.000	0.000	0.000
37	C	37	ASN	0	0.015	0.015	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	38	THR	0	0.037	0.009	40.868	0.001	0.001	0.000	0.000	0.000	0.000
39	C	39	ASP	-1	-0.820	-0.873	37.987	0.060	0.060	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.003	-0.006	41.637	0.001	0.001	0.000	0.000	0.000	0.000
41	C	41	SER	0	-0.079	-0.053	37.480	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	42	ILE	0	-0.044	-0.030	38.772	-0.004	-0.004	0.000	0.000	0.000	0.000
43	C	43	SER	0	0.024	-0.006	34.719	0.006	0.006	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.031	-0.005	35.042	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.027	-0.007	32.392	0.004	0.004	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.024	0.013	29.038	-0.003	-0.003	0.000	0.000	0.000	0.000
47	C	47	PHE	0	0.028	-0.011	32.270	0.001	0.001	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.008	-0.011	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	49	SER	0	-0.013	-0.009	32.084	-0.006	-0.006	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.017	-0.007	33.684	0.004	0.004	0.000	0.000	0.000	0.000
51	C	51	TYR	0	-0.051	-0.031	33.799	0.000	0.000	0.000	0.000	0.000	0.000
52	C	52	TYR	0	-0.020	-0.021	32.968	0.003	0.003	0.000	0.000	0.000	0.000
53	C	53	SER	0	0.044	0.028	36.189	0.002	0.002	0.000	0.000	0.000	0.000
54	C	54	PRO	0	-0.032	-0.019	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.027	0.015	40.271	0.000	0.000	0.000	0.000	0.000	0.000
56	C	56	PHE	0	-0.028	0.002	39.767	0.000	0.000	0.000	0.000	0.000	0.000
57	C	57	THR	0	-0.025	-0.025	44.813	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.979	0.969	47.254	-0.017	-0.017	0.000	0.000	0.000	0.000
59	C	59	GLY	0	0.002	0.015	47.802	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.821	-0.883	46.272	0.011	0.011	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.811	0.882	44.705	-0.022	-0.022	0.000	0.000	0.000	0.000
62	C	62	VAL	0	-0.004	0.004	39.868	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.800	-0.891	37.274	0.035	0.035	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.022	-0.014	33.935	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.005	0.001	31.027	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	THR	0	-0.018	-0.033	29.164	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.901	0.964	20.644	-0.100	-0.100	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.909	0.935	25.413	-0.124	-0.124	0.000	0.000	0.000	0.000
69	C	69	THR	0	-0.036	-0.029	24.788	0.007	0.007	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.873	0.938	24.893	-0.058	-0.058	0.000	0.000	0.000	0.000
71	C	71	LYS	1	0.950	0.973	25.748	-0.150	-0.150	0.000	0.000	0.000	0.000
72	C	72	SER	0	0.011	0.012	27.912	-0.004	-0.004	0.000	0.000	0.000	0.000
73	C	73	GLN	0	-0.035	-0.008	31.541	0.005	0.005	0.000	0.000	0.000	0.000
74	C	74	HIS	0	0.056	0.031	34.334	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	75	THR	0	-0.051	-0.053	37.731	0.002	0.002	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.022	-0.005	40.235	0.002	0.002	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.874	-0.906	43.288	0.045	0.045	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.007	0.011	43.115	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	79	THR	0	-0.088	-0.039	41.708	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	TYR	0	0.023	0.021	32.427	0.004	0.004	0.000	0.000	0.000	0.000
81	C	81	ILE	0	-0.038	-0.020	35.322	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	82	HIS	0	0.062	0.023	32.196	0.011	0.011	0.000	0.000	0.000	0.000
83	C	83	PHE	0	0.006	-0.012	30.018	-0.006	-0.006	0.000	0.000	0.000	0.000
84	C	84	GLN	0	-0.001	-0.006	29.107	0.002	0.002	0.000	0.000	0.000	0.000
85	C	85	ILE	0	-0.041	-0.017	26.084	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	86	SER	0	-0.002	-0.020	29.061	0.002	0.002	0.000	0.000	0.000	0.000
87	C	87	GLY	0	0.023	0.026	31.402	0.007	0.007	0.000	0.000	0.000	0.000
88	C	88	VAL	0	0.003	0.007	32.307	0.004	0.004	0.000	0.000	0.000	0.000
89	C	89	THR	0	-0.022	0.003	35.764	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	90	ASN	0	0.019	-0.009	38.356	0.004	0.004	0.000	0.000	0.000	0.000
91	C	91	THR	0	-0.007	-0.023	40.646	0.001	0.001	0.000	0.000	0.000	0.000
92	C	92	GLU	-1	-0.890	-0.914	42.709	0.011	0.011	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.849	0.923	39.550	-0.031	-0.031	0.000	0.000	0.000	0.000
94	C	94	LEU	0	-0.008	-0.006	39.770	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	95	PRO	0	-0.021	-0.018	43.199	0.002	0.002	0.000	0.000	0.000	0.000
96	C	96	THR	0	-0.007	-0.009	43.285	0.003	0.003	0.000	0.000	0.000	0.000
97	C	97	PRO	0	0.002	0.006	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	98	ILE	0	0.013	0.014	36.716	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	GLU	-1	-0.873	-0.915	32.911	0.045	0.045	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.007	0.008	31.110	-0.005	-0.005	0.000	0.000	0.000	0.000
101	C	101	PRO	0	0.037	0.018	31.591	0.005	0.005	0.000	0.000	0.000	0.000
102	C	102	LEU	0	0.005	0.014	24.525	-0.007	-0.007	0.000	0.000	0.000	0.000
103	C	103	LYS	1	0.799	0.884	27.300	0.025	0.025	0.000	0.000	0.000	0.000
104	C	104	VAL	0	0.056	0.018	20.876	-0.010	-0.010	0.000	0.000	0.000	0.000
105	C	105	LYS	1	0.882	0.944	21.978	0.053	0.053	0.000	0.000	0.000	0.000
106	C	106	VAL	0	-0.007	-0.012	15.787	-0.009	-0.009	0.000	0.000	0.000	0.000
107	C	107	HIS	0	-0.056	-0.037	12.537	0.028	0.028	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.031	0.027	17.657	-0.007	-0.007	0.000	0.000	0.000	0.000
109	C	109	LYS	1	0.858	0.929	20.205	-0.025	-0.025	0.000	0.000	0.000	0.000
110	C	110	ASP	-1	-0.838	-0.908	21.793	-0.010	-0.010	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.047	-0.034	20.257	0.014	0.014	0.000	0.000	0.000	0.000
112	C	112	PRO	0	0.014	-0.004	22.580	-0.004	-0.004	0.000	0.000	0.000	0.000
113	C	113	LEU	0	0.006	0.017	23.807	0.015	0.015	0.000	0.000	0.000	0.000
114	C	114	LYS	1	0.910	0.947	22.608	-0.167	-0.167	0.000	0.000	0.000	0.000
115	C	115	TYR	0	0.004	-0.002	23.871	0.012	0.012	0.000	0.000	0.000	0.000
116	C	116	TRP	0	0.007	0.013	25.628	0.006	0.006	0.000	0.000	0.000	0.000
117	C	117	PRO	0	0.020	0.013	27.953	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.853	0.910	30.942	-0.046	-0.046	0.000	0.000	0.000	0.000
119	C	119	PHE	0	0.009	-0.015	29.154	0.003	0.003	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.846	-0.937	35.353	0.033	0.033	0.000	0.000	0.000	0.000
121	C	121	LYS	1	0.828	0.935	36.055	-0.027	-0.027	0.000	0.000	0.000	0.000
122	C	122	LYS	1	0.813	0.910	38.383	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	123	GLN	0	0.053	0.011	37.786	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	124	LEU	0	-0.014	-0.001	31.999	0.005	0.005	0.000	0.000	0.000	0.000
125	C	125	ALA	0	0.046	0.024	31.829	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	126	ILE	0	0.039	0.007	28.329	0.002	0.002	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.036	-0.044	26.697	0.003	0.003	0.000	0.000	0.000	0.000
128	C	128	THR	0	-0.022	-0.006	26.144	0.004	0.004	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.042	0.020	27.024	0.007	0.007	0.000	0.000	0.000	0.000
130	C	130	ASP	-1	-0.723	-0.833	22.445	-0.025	-0.025	0.000	0.000	0.000	0.000
131	C	131	PHE	0	-0.023	-0.025	22.189	0.003	0.003	0.000	0.000	0.000	0.000
132	C	132	GLU	-1	-0.910	-0.947	22.528	0.087	0.087	0.000	0.000	0.000	0.000
133	C	133	ILE	0	-0.016	-0.015	22.148	0.011	0.011	0.000	0.000	0.000	0.000
134	C	134	ARG	1	0.799	0.868	17.299	0.074	0.074	0.000	0.000	0.000	0.000
135	C	135	ALA	0	0.051	0.053	18.197	0.023	0.023	0.000	0.000	0.000	0.000
136	C	136	GLN	0	0.027	-0.002	19.518	0.031	0.031	0.000	0.000	0.000	0.000
137	C	137	LEU	0	-0.023	-0.009	17.432	0.018	0.018	0.000	0.000	0.000	0.000
138	C	138	THR	0	0.005	0.014	14.061	0.028	0.028	0.000	0.000	0.000	0.000
139	C	139	GLN	0	-0.061	-0.029	15.228	0.097	0.097	0.000	0.000	0.000	0.000
140	C	140	ILE	0	-0.062	-0.022	17.763	0.029	0.029	0.000	0.000	0.000	0.000
141	C	141	HIS	0	0.010	0.013	17.151	0.005	0.005	0.000	0.000	0.000	0.000
142	C	142	GLY	0	0.000	0.012	13.117	0.001	0.001	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.020	-0.019	11.521	0.058	0.058	0.000	0.000	0.000	0.000
144	C	144	TYR	0	-0.049	-0.065	9.612	0.076	0.076	0.000	0.000	0.000	0.000
145	C	145	ARG	1	0.861	0.931	8.152	-0.483	-0.483	0.000	0.000	0.000	0.000
146	C	146	SER	0	-0.028	-0.033	5.495	0.593	0.593	0.000	0.000	0.000	0.000
147	C	147	SER	0	0.012	-0.039	2.427	-0.876	0.413	0.477	-0.810	-0.957	-0.001
148	C	148	ASP	-1	-0.810	-0.854	5.270	-0.098	0.000	-0.001	-0.003	-0.094	0.000
149	C	149	LYS	1	0.825	0.904	8.533	-0.300	-0.300	0.000	0.000	0.000	0.000
150	C	150	THR	0	-0.004	-0.005	7.642	0.124	0.124	0.000	0.000	0.000	0.000
151	C	151	GLY	0	0.074	0.042	10.974	-0.050	-0.050	0.000	0.000	0.000	0.000
152	C	152	GLY	0	-0.004	0.008	14.487	0.047	0.047	0.000	0.000	0.000	0.000
153	C	153	TYR	0	-0.129	-0.094	17.939	-0.010	-0.010	0.000	0.000	0.000	0.000
154	C	154	TRP	0	-0.002	-0.007	21.064	0.013	0.013	0.000	0.000	0.000	0.000
155	C	155	LYS	1	0.908	0.931	23.828	0.056	0.056	0.000	0.000	0.000	0.000
156	C	156	ILE	0	-0.007	0.007	27.443	0.008	0.008	0.000	0.000	0.000	0.000
157	C	157	THR	0	0.012	0.005	30.588	-0.008	-0.008	0.000	0.000	0.000	0.000
158	C	158	MET	0	0.038	0.034	33.863	0.006	0.006	0.000	0.000	0.000	0.000
159	C	159	ASN	0	0.015	-0.029	37.085	-0.004	-0.004	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.815	-0.882	39.786	-0.031	-0.031	0.000	0.000	0.000	0.000
161	C	161	GLY	0	-0.054	-0.019	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	162	SER	0	-0.031	-0.023	36.952	-0.007	-0.007	0.000	0.000	0.000	0.000
163	C	163	THR	0	-0.069	-0.051	31.607	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.014	0.015	30.087	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	165	GLN	0	-0.009	-0.007	24.817	0.007	0.007	0.000	0.000	0.000	0.000
166	C	166	SER	0	-0.016	0.008	22.814	-0.006	-0.006	0.000	0.000	0.000	0.000
167	C	167	ASP	-1	-0.712	-0.808	18.202	-0.272	-0.272	0.000	0.000	0.000	0.000
168	C	168	LEU	0	-0.013	-0.002	16.398	0.006	0.006	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.030	-0.021	14.117	-0.007	-0.007	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.850	0.910	14.941	0.267	0.267	0.000	0.000	0.000	0.000
171	C	171	LYS	1	0.946	0.992	17.391	0.019	0.019	0.000	0.000	0.000	0.000
172	C	172	PHE	0	-0.008	0.006	19.198	-0.010	-0.010	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.805	-0.883	22.575	-0.084	-0.084	0.000	0.000	0.000	0.000
174	C	174	TYR	0	0.039	-0.010	23.313	0.008	0.008	0.000	0.000	0.000	0.000
175	C	175	ASN	0	-0.027	-0.022	26.753	0.006	0.006	0.000	0.000	0.000	0.000
176	C	176	THR	0	-0.050	-0.030	28.729	0.004	0.004	0.000	0.000	0.000	0.000
177	C	177	GLU	-1	-0.767	-0.831	29.681	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.893	0.949	31.149	0.054	0.054	0.000	0.000	0.000	0.000
179	C	179	PRO	0	0.041	0.008	33.820	0.003	0.003	0.000	0.000	0.000	0.000
180	C	180	PRO	0	-0.040	-0.012	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	181	ILE	0	-0.004	0.012	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	182	ASN	0	-0.030	-0.030	36.973	0.006	0.006	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.007	-0.015	34.599	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	184	ASP	-1	-0.795	-0.885	36.935	0.003	0.003	0.000	0.000	0.000	0.000
185	C	185	GLU	-1	-0.879	-0.939	39.198	-0.008	-0.008	0.000	0.000	0.000	0.000
186	C	186	ILE	0	-0.022	-0.011	32.831	-0.005	-0.005	0.000	0.000	0.000	0.000
187	C	187	LYS	1	0.853	0.959	36.306	0.031	0.031	0.000	0.000	0.000	0.000
188	C	188	THR	0	-0.105	-0.083	32.109	0.003	0.003	0.000	0.000	0.000	0.000
189	C	189	ILE	0	0.043	0.026	27.256	-0.005	-0.005	0.000	0.000	0.000	0.000
190	C	190	GLU	-1	-0.811	-0.868	26.296	-0.035	-0.035	0.000	0.000	0.000	0.000
191	C	191	ALA	0	0.024	0.000	21.765	-0.005	-0.005	0.000	0.000	0.000	0.000
192	C	192	GLU	-1	-0.877	-0.905	20.551	-0.092	-0.092	0.000	0.000	0.000	0.000
193	C	193	ILE	0	-0.004	0.000	14.248	-0.020	-0.020	0.000	0.000	0.000	0.000
194	C	194	ASN	0	0.041	0.007	11.583	0.009	0.009	0.000	0.000	0.000	0.000

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