FMO DATABASE

FMODB ID: MVMZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2042690.058693
FMO2-HF: Nuclear repulsion	1963961.304632
FMO2-HF: Total energy	-78728.754061
FMO2-MP2: Total energy	-78956.400595

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.
-11.904	-6.565	3.886	-3.62	-5.603	0.013

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 : 0.051 / q_NPA : 0.019

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	-0.009	-0.014	2.542	-7.184	-3.397	0.951	-2.049	-2.689	0.019
4	C	5	GLU	-1	-0.798	-0.929	2.019	-5.107	-4.366	2.926	-1.411	-2.255	-0.006
5	C	6	LEU	0	0.064	0.059	3.589	-0.296	0.382	0.010	-0.151	-0.537	0.000
6	C	7	ILE	0	0.075	0.041	5.141	0.628	0.761	-0.001	-0.009	-0.122	0.000
7	C	8	LYS	1	0.752	0.870	6.456	0.672	0.672	0.000	0.000	0.000	0.000
8	C	9	LYS	1	0.881	0.946	7.052	0.922	0.922	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.050	0.035	8.762	0.188	0.188	0.000	0.000	0.000	0.000
10	C	11	ARG	1	0.809	0.894	10.450	0.363	0.363	0.000	0.000	0.000	0.000
11	C	12	GLU	-1	-0.896	-0.932	11.434	-0.434	-0.434	0.000	0.000	0.000	0.000
12	C	13	ALA	0	0.038	0.045	12.880	0.060	0.060	0.000	0.000	0.000	0.000
13	C	14	THR	0	-0.032	-0.046	14.571	0.082	0.082	0.000	0.000	0.000	0.000
14	C	15	GLY	0	-0.017	0.003	16.084	0.045	0.045	0.000	0.000	0.000	0.000
15	C	16	ALA	0	0.074	0.031	16.594	0.036	0.036	0.000	0.000	0.000	0.000
16	C	17	GLY	0	0.046	0.005	16.814	0.002	0.002	0.000	0.000	0.000	0.000
17	C	18	MET	0	0.025	0.022	11.491	0.011	0.011	0.000	0.000	0.000	0.000
18	C	19	MET	0	0.017	-0.001	13.982	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	20	ASP	-1	-0.812	-0.893	15.707	-0.103	-0.103	0.000	0.000	0.000	0.000
20	C	21	VAL	0	-0.024	0.002	11.628	-0.031	-0.031	0.000	0.000	0.000	0.000
21	C	22	LYS	1	0.812	0.893	10.907	-0.256	-0.256	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.882	0.927	12.566	0.013	0.013	0.000	0.000	0.000	0.000
23	C	24	ALA	0	0.074	0.038	14.911	0.000	0.000	0.000	0.000	0.000	0.000
24	C	25	LEU	0	0.035	0.003	8.783	-0.026	-0.026	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.897	-0.933	12.198	0.130	0.130	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.856	-0.934	13.841	-0.134	-0.134	0.000	0.000	0.000	0.000
27	C	28	ALA	0	-0.028	-0.003	15.139	0.028	0.028	0.000	0.000	0.000	0.000
28	C	29	GLY	0	0.019	0.025	13.348	-0.050	-0.050	0.000	0.000	0.000	0.000
29	C	30	TRP	0	-0.010	-0.013	7.110	0.086	0.086	0.000	0.000	0.000	0.000
30	C	31	ASP	-1	-0.863	-0.947	8.329	-0.923	-0.923	0.000	0.000	0.000	0.000
31	C	32	GLU	-1	-0.868	-0.953	8.545	-1.466	-1.466	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.880	-0.923	11.825	-0.456	-0.456	0.000	0.000	0.000	0.000
33	C	34	LYS	1	0.814	0.907	13.276	0.579	0.579	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.083	0.037	12.717	0.052	0.052	0.000	0.000	0.000	0.000
35	C	36	VAL	0	-0.044	-0.012	13.421	0.074	0.074	0.000	0.000	0.000	0.000
36	C	37	GLN	0	0.006	0.005	15.838	0.059	0.059	0.000	0.000	0.000	0.000
37	C	38	LEU	0	0.086	0.051	17.596	0.040	0.040	0.000	0.000	0.000	0.000
38	C	39	LEU	0	-0.092	-0.049	14.477	0.038	0.038	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.919	0.959	17.180	0.351	0.351	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.937	-0.964	21.392	-0.146	-0.146	0.000	0.000	0.000	0.000
41	C	42	ARG	1	0.756	0.860	18.703	0.184	0.184	0.000	0.000	0.000	0.000
42	C	43	GLY	0	-0.048	-0.032	22.792	0.018	0.018	0.000	0.000	0.000	0.000
43	C	44	ALA	0	0.067	0.033	24.093	0.014	0.014	0.000	0.000	0.000	0.000
44	C	45	MET	0	-0.003	0.001	25.793	0.016	0.016	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.854	0.917	22.002	0.128	0.128	0.000	0.000	0.000	0.000
46	C	47	ALA	0	0.038	0.026	28.024	0.010	0.010	0.000	0.000	0.000	0.000
47	C	48	ALA	0	0.021	0.007	29.946	0.007	0.007	0.000	0.000	0.000	0.000
48	C	49	LYS	1	0.858	0.933	31.002	0.065	0.065	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.738	0.854	30.643	0.070	0.070	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.046	0.038	34.255	0.002	0.002	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.873	-0.934	36.317	-0.046	-0.046	0.000	0.000	0.000	0.000
52	C	53	ARG	1	0.738	0.854	33.172	0.050	0.050	0.000	0.000	0.000	0.000
53	C	54	GLU	-1	-0.818	-0.893	38.439	-0.037	-0.037	0.000	0.000	0.000	0.000
54	C	55	ALA	0	-0.006	-0.019	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	56	ARG	1	0.796	0.883	39.346	0.036	0.036	0.000	0.000	0.000	0.000
56	C	57	GLU	-1	-0.876	-0.919	37.974	-0.041	-0.041	0.000	0.000	0.000	0.000
57	C	58	GLY	0	0.008	-0.003	37.126	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	59	ILE	0	-0.044	-0.024	35.975	0.002	0.002	0.000	0.000	0.000	0.000
59	C	60	ILE	0	-0.034	-0.016	39.676	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	61	GLY	0	0.007	0.007	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	62	HIS	0	-0.014	-0.036	39.581	0.002	0.002	0.000	0.000	0.000	0.000
62	C	63	TYR	0	0.037	0.008	38.494	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	64	ILE	0	-0.023	-0.007	41.255	0.003	0.003	0.000	0.000	0.000	0.000
64	C	65	HIS	0	0.056	0.032	41.870	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	66	HIS	0	0.034	0.009	42.462	0.004	0.004	0.000	0.000	0.000	0.000
66	C	67	ASN	0	-0.013	-0.011	44.251	0.002	0.002	0.000	0.000	0.000	0.000
67	C	68	GLN	0	-0.022	-0.019	47.056	0.003	0.003	0.000	0.000	0.000	0.000
68	C	69	ARG	1	0.932	0.983	48.661	0.040	0.040	0.000	0.000	0.000	0.000
69	C	70	VAL	0	0.006	0.009	45.735	0.001	0.001	0.000	0.000	0.000	0.000
70	C	71	GLY	0	-0.012	0.007	45.596	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	72	VAL	0	-0.022	-0.009	41.793	0.001	0.001	0.000	0.000	0.000	0.000
72	C	73	LEU	0	-0.032	-0.019	43.553	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	74	VAL	0	0.018	0.002	39.034	0.000	0.000	0.000	0.000	0.000	0.000
74	C	75	GLU	-1	-0.824	-0.873	41.045	-0.046	-0.046	0.000	0.000	0.000	0.000
75	C	76	LEU	0	-0.006	0.004	33.775	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	77	ASN	0	0.021	-0.007	38.246	0.002	0.002	0.000	0.000	0.000	0.000
77	C	78	CYS	0	-0.021	0.003	33.822	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	79	GLU	-1	-0.734	-0.843	33.991	-0.050	-0.050	0.000	0.000	0.000	0.000
79	C	80	THR	0	-0.044	-0.055	33.068	0.004	0.004	0.000	0.000	0.000	0.000
80	C	81	ASP	-1	-0.777	-0.896	35.034	-0.048	-0.048	0.000	0.000	0.000	0.000
81	C	82	PHE	0	-0.027	-0.019	31.684	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.004	0.005	29.469	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	84	ALA	0	0.033	0.032	31.573	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	85	ARG	1	0.861	0.922	33.168	0.044	0.044	0.000	0.000	0.000	0.000
85	C	86	ASN	0	-0.044	-0.021	25.847	-0.009	-0.009	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.860	-0.947	26.190	-0.129	-0.129	0.000	0.000	0.000	0.000
87	C	88	LEU	0	0.046	0.022	23.082	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	89	PHE	0	-0.020	0.008	27.561	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	90	GLN	0	-0.026	-0.032	30.929	0.003	0.003	0.000	0.000	0.000	0.000
90	C	91	ASN	0	-0.027	-0.008	27.355	0.008	0.008	0.000	0.000	0.000	0.000
91	C	92	LEU	0	0.000	0.010	29.601	0.002	0.002	0.000	0.000	0.000	0.000
92	C	93	ALA	0	0.033	0.011	31.050	0.003	0.003	0.000	0.000	0.000	0.000
93	C	94	LYN	0	-0.004	0.017	33.398	0.004	0.004	0.000	0.000	0.000	0.000
94	C	95	ASP	-1	-0.797	-0.903	29.954	-0.111	-0.111	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.033	-0.021	33.481	0.002	0.002	0.000	0.000	0.000	0.000
96	C	97	ALA	0	-0.002	0.003	35.585	0.004	0.004	0.000	0.000	0.000	0.000
97	C	98	MET	0	-0.022	-0.020	34.417	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	HIS	0	0.034	0.005	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	100	ILE	0	-0.004	0.001	37.382	0.003	0.003	0.000	0.000	0.000	0.000
100	C	101	ALA	0	-0.015	-0.007	40.743	0.004	0.004	0.000	0.000	0.000	0.000
101	C	102	MET	0	-0.033	-0.007	39.330	0.004	0.004	0.000	0.000	0.000	0.000
102	C	103	MET	0	-0.008	-0.019	36.839	0.003	0.003	0.000	0.000	0.000	0.000
103	C	104	ASN	0	-0.054	-0.003	41.480	0.003	0.003	0.000	0.000	0.000	0.000
104	C	105	PRO	0	-0.023	0.004	41.232	0.002	0.002	0.000	0.000	0.000	0.000
105	C	106	ARG	1	0.876	0.938	44.016	0.044	0.044	0.000	0.000	0.000	0.000
106	C	107	TYR	0	0.012	-0.013	45.290	0.002	0.002	0.000	0.000	0.000	0.000
107	C	108	VAL	0	-0.023	-0.010	40.693	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	109	SER	0	-0.039	-0.070	41.054	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	110	ALA	0	0.043	0.013	42.114	0.002	0.002	0.000	0.000	0.000	0.000
110	C	111	GLU	-1	-0.837	-0.889	42.565	-0.053	-0.053	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.877	-0.926	45.475	-0.047	-0.047	0.000	0.000	0.000	0.000
112	C	113	ILE	0	-0.065	-0.037	46.565	0.002	0.002	0.000	0.000	0.000	0.000
113	C	114	PRO	0	0.025	0.009	49.498	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	ALA	0	0.079	0.025	50.752	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	GLU	-1	-0.917	-0.963	51.777	-0.030	-0.030	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.938	-0.966	53.554	-0.037	-0.037	0.000	0.000	0.000	0.000
117	C	118	LEU	0	0.018	0.001	47.961	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	GLU	-1	-0.724	-0.818	51.914	-0.037	-0.037	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.801	0.898	53.531	0.036	0.036	0.000	0.000	0.000	0.000
120	C	121	GLU	-1	-0.867	-0.937	51.840	-0.038	-0.038	0.000	0.000	0.000	0.000
121	C	122	ARG	1	0.867	0.916	50.113	0.037	0.037	0.000	0.000	0.000	0.000
122	C	123	GLN	0	-0.019	-0.020	52.926	0.000	0.000	0.000	0.000	0.000	0.000
123	C	124	ILE	0	-0.021	0.001	55.953	0.001	0.001	0.000	0.000	0.000	0.000
124	C	125	TYR	0	-0.110	-0.087	49.519	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	126	ILE	0	-0.008	-0.005	53.005	0.000	0.000	0.000	0.000	0.000	0.000
126	C	127	GLN	0	-0.045	-0.014	55.477	0.001	0.001	0.000	0.000	0.000	0.000
127	C	128	ALA	0	0.003	-0.012	56.384	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	ALA	0	0.034	0.026	54.368	0.000	0.000	0.000	0.000	0.000	0.000
129	C	130	LEU	0	0.004	0.016	56.399	0.001	0.001	0.000	0.000	0.000	0.000
130	C	131	ASN	0	-0.073	-0.043	59.349	0.001	0.001	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.876	-0.897	55.580	-0.035	-0.035	0.000	0.000	0.000	0.000
132	C	133	GLY	0	-0.005	0.002	59.041	0.000	0.000	0.000	0.000	0.000	0.000
133	C	134	LYS	1	0.771	0.865	54.126	0.034	0.034	0.000	0.000	0.000	0.000
134	C	135	PRO	0	-0.012	-0.003	55.417	0.001	0.001	0.000	0.000	0.000	0.000
135	C	136	GLN	0	0.066	0.002	55.921	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	137	GLN	0	0.073	0.024	52.800	0.000	0.000	0.000	0.000	0.000	0.000
137	C	138	ILE	0	-0.078	-0.030	50.726	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	139	ALA	0	0.017	-0.010	51.018	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	140	GLU	-1	-0.871	-0.917	51.236	-0.035	-0.035	0.000	0.000	0.000	0.000
140	C	141	LYS	1	0.806	0.878	46.164	0.045	0.045	0.000	0.000	0.000	0.000
141	C	142	ILE	0	0.023	0.014	47.029	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	143	ALA	0	0.059	0.033	47.858	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.781	-0.859	44.491	-0.050	-0.050	0.000	0.000	0.000	0.000
144	C	145	GLY	0	0.010	0.014	43.344	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	146	ARG	1	0.867	0.947	44.353	0.045	0.045	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.023	-0.004	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.840	0.910	37.202	0.078	0.078	0.000	0.000	0.000	0.000
148	C	149	LYS	1	0.799	0.877	42.289	0.054	0.054	0.000	0.000	0.000	0.000
149	C	150	TYR	0	0.048	0.021	43.363	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	151	LEU	0	0.006	-0.001	42.593	0.000	0.000	0.000	0.000	0.000	0.000
151	C	152	GLU	-1	-0.837	-0.897	38.175	-0.083	-0.083	0.000	0.000	0.000	0.000
152	C	153	GLU	-1	-0.835	-0.899	40.611	-0.058	-0.058	0.000	0.000	0.000	0.000
153	C	154	VAL	0	0.007	0.008	43.352	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.021	0.017	40.906	0.001	0.001	0.000	0.000	0.000	0.000
155	C	156	LEU	0	0.023	0.019	37.765	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	157	LEU	0	0.003	-0.007	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	158	GLU	-1	-0.807	-0.888	35.865	-0.085	-0.085	0.000	0.000	0.000	0.000
158	C	159	GLN	0	0.047	0.033	37.422	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	160	PRO	0	-0.009	0.009	34.035	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	161	PHE	0	0.003	-0.020	28.614	0.005	0.005	0.000	0.000	0.000	0.000
161	C	162	VAL	0	0.043	0.008	32.552	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	163	LYS	1	0.735	0.865	29.260	0.119	0.119	0.000	0.000	0.000	0.000
163	C	164	ASP	-1	-0.898	-0.971	26.180	-0.178	-0.178	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.955	-0.946	29.314	-0.116	-0.116	0.000	0.000	0.000	0.000
165	C	166	LYS	1	0.920	0.968	23.402	0.204	0.204	0.000	0.000	0.000	0.000
166	C	167	VAL	0	-0.051	-0.021	25.953	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	168	LYS	1	0.823	0.898	29.310	0.093	0.093	0.000	0.000	0.000	0.000
168	C	169	VAL	0	0.025	0.006	31.170	-0.007	-0.007	0.000	0.000	0.000	0.000
169	C	170	LYS	1	0.801	0.882	31.790	0.078	0.078	0.000	0.000	0.000	0.000
170	C	171	GLU	-1	-0.864	-0.926	27.892	-0.137	-0.137	0.000	0.000	0.000	0.000
171	C	172	LEU	0	0.000	0.015	26.931	-0.010	-0.010	0.000	0.000	0.000	0.000
172	C	173	ILE	0	0.014	-0.001	28.032	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	174	GLN	0	-0.025	-0.017	28.415	-0.008	-0.008	0.000	0.000	0.000	0.000
174	C	175	GLN	0	-0.045	-0.025	21.784	-0.017	-0.017	0.000	0.000	0.000	0.000
175	C	176	ALA	0	0.034	0.014	24.503	-0.009	-0.009	0.000	0.000	0.000	0.000
176	C	177	ILE	0	0.003	0.001	26.095	0.000	0.000	0.000	0.000	0.000	0.000
177	C	178	ALA	0	-0.061	-0.020	23.460	0.004	0.004	0.000	0.000	0.000	0.000
178	C	179	LYS	1	0.840	0.936	19.176	0.233	0.233	0.000	0.000	0.000	0.000
179	C	180	ILE	0	-0.052	-0.008	23.096	0.004	0.004	0.000	0.000	0.000	0.000
180	C	181	GLY	0	-0.002	0.001	26.105	0.008	0.008	0.000	0.000	0.000	0.000
181	C	182	GLU	-1	-0.811	-0.883	27.823	-0.051	-0.051	0.000	0.000	0.000	0.000
182	C	183	ASN	0	-0.066	-0.046	31.351	-0.011	-0.011	0.000	0.000	0.000	0.000
183	C	184	ILE	0	0.004	-0.001	30.276	0.001	0.001	0.000	0.000	0.000	0.000
184	C	185	VAL	0	-0.032	-0.012	34.188	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	186	VAL	0	0.032	0.014	36.766	0.000	0.000	0.000	0.000	0.000	0.000
186	C	187	ARG	1	0.859	0.937	39.219	0.050	0.050	0.000	0.000	0.000	0.000
187	C	188	ARG	1	0.881	0.917	42.752	0.044	0.044	0.000	0.000	0.000	0.000
188	C	189	PHE	0	0.033	0.012	42.432	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	190	CYS	0	-0.061	-0.027	44.486	0.003	0.003	0.000	0.000	0.000	0.000
190	C	191	ARG	1	0.811	0.890	44.879	0.050	0.050	0.000	0.000	0.000	0.000
191	C	192	PHE	0	-0.026	-0.002	47.440	0.002	0.002	0.000	0.000	0.000	0.000
192	C	193	GLU	-1	-0.789	-0.869	48.498	-0.049	-0.049	0.000	0.000	0.000	0.000
193	C	194	LEU	0	-0.032	-0.048	50.643	0.002	0.002	0.000	0.000	0.000	0.000
194	C	195	GLY	0	-0.047	-0.018	53.618	0.000	0.000	0.000	0.000	0.000	0.000
195	C	196	ALA	0	0.015	0.018	52.520	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)