FMO DATABASE

FMODB ID: 72J4K

Calculation Name: 1AIP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AIP

Chain ID: C

ChEMBL ID:

UniProt ID: P43895

Base Structure: X-ray

Registration Date: 2023-06-21

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2041874.444865
FMO2-HF: Nuclear repulsion	1963144.240575
FMO2-HF: Total energy	-78730.204291
FMO2-MP2: Total energy	-78957.5237

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:2:SER)

Summations of interaction energy for fragment #1(C:2: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.
-12.972	-6.618	2.715	-3.824	-5.246	0.022

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.031

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	4	MET	0	-0.001	0.004	2.395	-7.378	-3.662	1.561	-2.367	-2.910	0.022
4	C	5	GLU	-1	-0.771	-0.908	2.324	-5.984	-3.959	1.151	-1.265	-1.911	0.000
5	C	6	LEU	0	0.033	0.043	3.890	-0.207	0.406	0.003	-0.192	-0.425	0.000
6	C	7	ILE	0	0.007	0.009	5.558	0.553	0.553	0.000	0.000	0.000	0.000
7	C	8	LYS	1	0.744	0.845	6.758	0.674	0.674	0.000	0.000	0.000	0.000
8	C	9	LYS	1	0.852	0.923	7.269	0.929	0.929	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.077	0.039	8.861	0.200	0.200	0.000	0.000	0.000	0.000
10	C	11	ARG	1	0.868	0.953	10.812	0.346	0.346	0.000	0.000	0.000	0.000
11	C	12	GLU	-1	-0.848	-0.898	11.030	-0.496	-0.496	0.000	0.000	0.000	0.000
12	C	13	ALA	0	0.051	0.048	13.343	0.056	0.056	0.000	0.000	0.000	0.000
13	C	14	THR	0	-0.022	-0.054	14.566	0.080	0.080	0.000	0.000	0.000	0.000
14	C	15	GLY	0	-0.044	-0.024	16.425	0.040	0.040	0.000	0.000	0.000	0.000
15	C	16	ALA	0	0.061	0.048	17.354	0.033	0.033	0.000	0.000	0.000	0.000
16	C	17	GLY	0	0.038	0.011	17.585	0.005	0.005	0.000	0.000	0.000	0.000
17	C	18	MET	0	0.026	0.005	11.652	0.006	0.006	0.000	0.000	0.000	0.000
18	C	19	MET	0	0.033	0.002	14.013	0.007	0.007	0.000	0.000	0.000	0.000
19	C	20	ASP	-1	-0.843	-0.895	15.999	-0.088	-0.088	0.000	0.000	0.000	0.000
20	C	21	VAL	0	-0.011	0.005	11.694	-0.016	-0.016	0.000	0.000	0.000	0.000
21	C	22	LYS	1	0.794	0.865	11.336	-0.234	-0.234	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.875	0.927	12.923	0.024	0.024	0.000	0.000	0.000	0.000
23	C	24	ALA	0	0.034	0.021	15.125	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	25	LEU	0	0.009	0.003	8.928	-0.035	-0.035	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.855	-0.898	12.495	0.116	0.116	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.819	-0.911	14.396	-0.108	-0.108	0.000	0.000	0.000	0.000
27	C	28	ALA	0	0.009	0.008	15.832	0.020	0.020	0.000	0.000	0.000	0.000
28	C	29	GLY	0	-0.012	0.006	13.333	-0.022	-0.022	0.000	0.000	0.000	0.000
29	C	30	TRP	0	-0.027	-0.034	7.272	0.070	0.070	0.000	0.000	0.000	0.000
30	C	31	ASP	-1	-0.827	-0.906	8.413	-0.832	-0.832	0.000	0.000	0.000	0.000
31	C	32	GLU	-1	-0.861	-0.948	8.101	-1.476	-1.476	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.894	-0.940	11.699	-0.375	-0.375	0.000	0.000	0.000	0.000
33	C	34	LYS	1	0.797	0.899	13.282	0.539	0.539	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.018	0.023	13.094	0.053	0.053	0.000	0.000	0.000	0.000
35	C	36	VAL	0	-0.028	-0.031	13.855	0.055	0.055	0.000	0.000	0.000	0.000
36	C	37	GLN	0	0.003	0.018	16.319	0.052	0.052	0.000	0.000	0.000	0.000
37	C	38	LEU	0	0.071	0.046	18.026	0.029	0.029	0.000	0.000	0.000	0.000
38	C	39	LEU	0	-0.050	-0.048	14.929	0.034	0.034	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.883	0.951	17.369	0.311	0.311	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.900	-0.947	22.115	-0.145	-0.145	0.000	0.000	0.000	0.000
41	C	42	ARG	1	0.765	0.843	19.371	0.152	0.152	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.001	-0.001	23.191	0.014	0.014	0.000	0.000	0.000	0.000
43	C	44	ALA	0	0.062	0.032	24.489	0.012	0.012	0.000	0.000	0.000	0.000
44	C	45	MET	0	-0.032	-0.014	26.083	0.015	0.015	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.853	0.912	22.156	0.121	0.121	0.000	0.000	0.000	0.000
46	C	47	ALA	0	0.035	0.021	28.092	0.008	0.008	0.000	0.000	0.000	0.000
47	C	48	ALA	0	0.006	0.001	30.322	0.007	0.007	0.000	0.000	0.000	0.000
48	C	49	LYS	1	0.863	0.940	31.081	0.062	0.062	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.748	0.849	31.099	0.067	0.067	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.050	0.039	34.127	0.002	0.002	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.876	-0.931	36.580	-0.046	-0.046	0.000	0.000	0.000	0.000
52	C	53	ARG	1	0.741	0.851	33.892	0.048	0.048	0.000	0.000	0.000	0.000
53	C	54	GLU	-1	-0.771	-0.860	38.638	-0.039	-0.039	0.000	0.000	0.000	0.000
54	C	55	ALA	0	-0.020	-0.007	38.232	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	56	ARG	1	0.742	0.838	39.986	0.039	0.039	0.000	0.000	0.000	0.000
56	C	57	GLU	-1	-0.862	-0.908	38.171	-0.042	-0.042	0.000	0.000	0.000	0.000
57	C	58	GLY	0	0.031	-0.005	37.433	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	59	ILE	0	-0.054	-0.019	35.951	0.002	0.002	0.000	0.000	0.000	0.000
59	C	60	ILE	0	-0.028	-0.012	39.680	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	61	GLY	0	0.047	0.028	38.890	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	62	HIS	0	-0.027	-0.027	39.582	0.002	0.002	0.000	0.000	0.000	0.000
62	C	63	TYR	0	0.047	0.008	38.437	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	64	ILE	0	-0.015	-0.010	41.482	0.003	0.003	0.000	0.000	0.000	0.000
64	C	65	HIS	0	0.068	0.047	41.618	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	66	HIS	0	-0.012	-0.022	42.560	0.004	0.004	0.000	0.000	0.000	0.000
66	C	67	ASN	0	0.010	0.009	44.362	0.002	0.002	0.000	0.000	0.000	0.000
67	C	68	GLN	0	-0.013	-0.018	47.339	0.003	0.003	0.000	0.000	0.000	0.000
68	C	69	ARG	1	0.871	0.939	48.949	0.039	0.039	0.000	0.000	0.000	0.000
69	C	70	VAL	0	0.014	0.014	45.599	0.001	0.001	0.000	0.000	0.000	0.000
70	C	71	GLY	0	-0.008	0.003	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	72	VAL	0	-0.028	-0.002	42.055	0.001	0.001	0.000	0.000	0.000	0.000
72	C	73	LEU	0	-0.015	-0.004	43.745	0.000	0.000	0.000	0.000	0.000	0.000
73	C	74	VAL	0	0.014	-0.002	39.324	0.001	0.001	0.000	0.000	0.000	0.000
74	C	75	GLU	-1	-0.822	-0.866	41.035	-0.046	-0.046	0.000	0.000	0.000	0.000
75	C	76	LEU	0	-0.003	0.003	34.032	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	77	ASN	0	0.008	-0.011	38.357	0.002	0.002	0.000	0.000	0.000	0.000
77	C	78	CYS	0	-0.045	-0.020	34.165	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	79	GLU	-1	-0.730	-0.838	34.355	-0.049	-0.049	0.000	0.000	0.000	0.000
79	C	80	THR	0	-0.058	-0.066	33.490	0.004	0.004	0.000	0.000	0.000	0.000
80	C	81	ASP	-1	-0.761	-0.883	35.243	-0.051	-0.051	0.000	0.000	0.000	0.000
81	C	82	PHE	0	-0.034	-0.018	31.655	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.011	0.004	29.752	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	84	ALA	0	0.025	0.022	31.825	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	85	ARG	1	0.857	0.913	33.486	0.048	0.048	0.000	0.000	0.000	0.000
85	C	86	ASN	0	-0.037	-0.005	26.054	-0.009	-0.009	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.848	-0.934	26.551	-0.129	-0.129	0.000	0.000	0.000	0.000
87	C	88	LEU	0	0.044	0.013	23.095	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	89	PHE	0	-0.011	0.000	27.601	0.000	0.000	0.000	0.000	0.000	0.000
89	C	90	GLN	0	-0.026	-0.029	31.040	0.004	0.004	0.000	0.000	0.000	0.000
90	C	91	ASN	0	-0.045	-0.023	27.884	0.008	0.008	0.000	0.000	0.000	0.000
91	C	92	LEU	0	-0.001	0.009	30.027	0.002	0.002	0.000	0.000	0.000	0.000
92	C	93	ALA	0	0.026	0.010	31.577	0.004	0.004	0.000	0.000	0.000	0.000
93	C	94	LYN	0	0.002	0.015	33.997	0.004	0.004	0.000	0.000	0.000	0.000
94	C	95	ASP	-1	-0.779	-0.883	30.231	-0.110	-0.110	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.016	-0.011	33.832	0.002	0.002	0.000	0.000	0.000	0.000
96	C	97	ALA	0	0.007	0.008	36.102	0.004	0.004	0.000	0.000	0.000	0.000
97	C	98	MET	0	-0.027	-0.019	34.086	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	HIS	0	0.015	-0.006	35.586	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	100	ILE	0	-0.008	-0.007	37.603	0.003	0.003	0.000	0.000	0.000	0.000
100	C	101	ALA	0	-0.021	-0.015	40.994	0.003	0.003	0.000	0.000	0.000	0.000
101	C	102	MET	0	-0.042	-0.010	39.315	0.004	0.004	0.000	0.000	0.000	0.000
102	C	103	MET	0	0.008	-0.005	36.900	0.003	0.003	0.000	0.000	0.000	0.000
103	C	104	ASN	0	-0.054	-0.006	41.792	0.003	0.003	0.000	0.000	0.000	0.000
104	C	105	PRO	0	-0.011	0.008	41.691	0.002	0.002	0.000	0.000	0.000	0.000
105	C	106	ARG	1	0.809	0.895	44.480	0.042	0.042	0.000	0.000	0.000	0.000
106	C	107	TYR	0	0.008	0.001	45.570	0.002	0.002	0.000	0.000	0.000	0.000
107	C	108	VAL	0	-0.013	-0.010	41.164	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	109	SER	0	-0.041	-0.071	41.285	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	110	ALA	0	0.029	0.008	42.430	0.002	0.002	0.000	0.000	0.000	0.000
110	C	111	GLU	-1	-0.863	-0.916	42.533	-0.051	-0.051	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.855	-0.914	45.803	-0.046	-0.046	0.000	0.000	0.000	0.000
112	C	113	ILE	0	-0.043	-0.014	46.664	0.002	0.002	0.000	0.000	0.000	0.000
113	C	114	PRO	0	0.019	0.011	49.635	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	ALA	0	0.062	0.016	50.949	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	GLU	-1	-0.921	-0.963	51.992	-0.029	-0.029	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.863	-0.912	53.560	-0.036	-0.036	0.000	0.000	0.000	0.000
117	C	118	LEU	0	0.040	0.007	47.922	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	GLU	-1	-0.715	-0.812	51.976	-0.035	-0.035	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.820	0.904	53.703	0.035	0.035	0.000	0.000	0.000	0.000
120	C	121	GLU	-1	-0.854	-0.890	51.700	-0.036	-0.036	0.000	0.000	0.000	0.000
121	C	122	ARG	1	0.850	0.893	50.108	0.035	0.035	0.000	0.000	0.000	0.000
122	C	123	GLN	0	-0.018	-0.033	52.863	0.000	0.000	0.000	0.000	0.000	0.000
123	C	124	ILE	0	-0.016	0.000	56.315	0.001	0.001	0.000	0.000	0.000	0.000
124	C	125	TYR	0	-0.083	-0.078	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	126	ILE	0	0.021	0.012	53.553	0.000	0.000	0.000	0.000	0.000	0.000
126	C	127	GLN	0	-0.027	-0.016	55.691	0.001	0.001	0.000	0.000	0.000	0.000
127	C	128	ALA	0	-0.017	-0.001	55.998	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	ALA	0	0.029	0.013	54.217	0.000	0.000	0.000	0.000	0.000	0.000
129	C	130	LEU	0	-0.020	-0.009	56.324	0.001	0.001	0.000	0.000	0.000	0.000
130	C	131	ASN	0	-0.038	-0.020	59.446	0.001	0.001	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.895	-0.910	55.737	-0.034	-0.034	0.000	0.000	0.000	0.000
132	C	133	GLY	0	-0.005	0.009	59.328	0.000	0.000	0.000	0.000	0.000	0.000
133	C	134	LYS	1	0.757	0.850	54.278	0.032	0.032	0.000	0.000	0.000	0.000
134	C	135	PRO	0	0.005	0.005	55.725	0.001	0.001	0.000	0.000	0.000	0.000
135	C	136	GLN	0	0.049	-0.004	55.752	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	137	GLN	0	0.070	0.033	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	138	ILE	0	-0.070	-0.033	50.946	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	139	ALA	0	0.015	0.003	51.243	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	140	GLU	-1	-0.849	-0.922	51.160	-0.034	-0.034	0.000	0.000	0.000	0.000
140	C	141	LYS	1	0.811	0.883	46.433	0.040	0.040	0.000	0.000	0.000	0.000
141	C	142	ILE	0	-0.002	0.006	47.136	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.001	0.005	48.512	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.799	-0.876	45.172	-0.045	-0.045	0.000	0.000	0.000	0.000
144	C	145	GLY	0	0.006	0.009	43.830	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	146	ARG	1	0.858	0.933	44.621	0.042	0.042	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.033	0.010	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.837	0.906	37.218	0.073	0.073	0.000	0.000	0.000	0.000
148	C	149	LYS	1	0.798	0.873	42.325	0.051	0.051	0.000	0.000	0.000	0.000
149	C	150	TYR	0	0.040	0.017	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	151	LEU	0	0.027	0.001	42.756	0.000	0.000	0.000	0.000	0.000	0.000
151	C	152	GLU	-1	-0.815	-0.881	38.261	-0.076	-0.076	0.000	0.000	0.000	0.000
152	C	153	GLU	-1	-0.801	-0.869	40.587	-0.056	-0.056	0.000	0.000	0.000	0.000
153	C	154	VAL	0	-0.028	-0.004	43.358	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.013	0.011	41.085	0.002	0.002	0.000	0.000	0.000	0.000
155	C	156	LEU	0	0.014	0.016	38.166	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	157	LEU	0	-0.006	-0.017	35.618	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	158	GLU	-1	-0.812	-0.896	36.033	-0.080	-0.080	0.000	0.000	0.000	0.000
158	C	159	GLN	0	0.023	0.014	37.253	-0.005	-0.005	0.000	0.000	0.000	0.000
159	C	160	PRO	0	-0.002	0.011	34.144	-0.004	-0.004	0.000	0.000	0.000	0.000
160	C	161	PHE	0	0.008	-0.018	28.942	0.005	0.005	0.000	0.000	0.000	0.000
161	C	162	VAL	0	0.002	-0.010	32.708	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	163	LYS	1	0.740	0.858	29.199	0.119	0.119	0.000	0.000	0.000	0.000
163	C	164	ASP	-1	-0.908	-0.964	26.205	-0.170	-0.170	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.934	-0.949	29.271	-0.109	-0.109	0.000	0.000	0.000	0.000
165	C	166	LYS	1	0.915	0.961	23.168	0.198	0.198	0.000	0.000	0.000	0.000
166	C	167	VAL	0	-0.038	-0.007	26.386	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	168	LYS	1	0.805	0.894	29.754	0.087	0.087	0.000	0.000	0.000	0.000
168	C	169	VAL	0	0.014	0.009	31.332	-0.007	-0.007	0.000	0.000	0.000	0.000
169	C	170	LYS	1	0.817	0.887	32.258	0.075	0.075	0.000	0.000	0.000	0.000
170	C	171	GLU	-1	-0.859	-0.920	27.910	-0.127	-0.127	0.000	0.000	0.000	0.000
171	C	172	LEU	0	0.005	0.014	26.940	-0.010	-0.010	0.000	0.000	0.000	0.000
172	C	173	ILE	0	0.032	0.012	28.101	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	174	GLN	0	-0.017	-0.013	28.686	-0.005	-0.005	0.000	0.000	0.000	0.000
174	C	175	GLN	0	-0.040	-0.027	21.468	-0.020	-0.020	0.000	0.000	0.000	0.000
175	C	176	ALA	0	0.036	0.020	24.477	-0.010	-0.010	0.000	0.000	0.000	0.000
176	C	177	ILE	0	0.007	0.008	26.348	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	178	ALA	0	-0.052	-0.021	23.528	0.004	0.004	0.000	0.000	0.000	0.000
178	C	179	LYS	1	0.788	0.908	19.242	0.220	0.220	0.000	0.000	0.000	0.000
179	C	180	ILE	0	-0.016	0.011	23.260	0.001	0.001	0.000	0.000	0.000	0.000
180	C	181	GLY	0	-0.036	-0.007	26.440	0.008	0.008	0.000	0.000	0.000	0.000
181	C	182	GLU	-1	-0.770	-0.867	27.831	-0.053	-0.053	0.000	0.000	0.000	0.000
182	C	183	ASN	0	-0.073	-0.063	31.179	-0.010	-0.010	0.000	0.000	0.000	0.000
183	C	184	ILE	0	-0.009	-0.005	30.143	0.000	0.000	0.000	0.000	0.000	0.000
184	C	185	VAL	0	-0.013	-0.002	34.298	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	186	VAL	0	0.020	0.013	37.049	0.001	0.001	0.000	0.000	0.000	0.000
186	C	187	ARG	1	0.858	0.933	39.388	0.049	0.049	0.000	0.000	0.000	0.000
187	C	188	ARG	1	0.875	0.910	42.945	0.044	0.044	0.000	0.000	0.000	0.000
188	C	189	PHE	0	0.017	0.002	42.801	-0.003	-0.003	0.000	0.000	0.000	0.000
189	C	190	CYS	0	-0.052	-0.013	44.965	0.003	0.003	0.000	0.000	0.000	0.000
190	C	191	ARG	1	0.828	0.893	45.110	0.049	0.049	0.000	0.000	0.000	0.000
191	C	192	PHE	0	-0.009	0.000	47.656	0.002	0.002	0.000	0.000	0.000	0.000
192	C	193	GLU	-1	-0.755	-0.862	48.941	-0.048	-0.048	0.000	0.000	0.000	0.000
193	C	194	LEU	0	-0.037	-0.016	50.980	0.002	0.002	0.000	0.000	0.000	0.000
194	C	195	GLY	0	-0.008	-0.004	53.895	0.000	0.000	0.000	0.000	0.000	0.000
195	C	196	ALA	0	-0.057	-0.024	52.056	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)