FMO DATABASE

FMODB ID: LJ9V9

Calculation Name: 1MBM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MBM

Chain ID: A

ChEMBL ID:

UniProt ID: P19811

Base Structure: X-ray

Registration Date: 2023-06-19

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1923001.346843
FMO2-HF: Nuclear repulsion	1851363.227724
FMO2-HF: Total energy	-71638.119119
FMO2-MP2: Total energy	-71847.071766

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(A:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
-142.345	-135.799	1.537	-3.711	-4.371	-0.017

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.973 / q_NPA : 0.993

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	A	9	ARG	1	0.879	0.904	2.604	14.719	18.912	1.432	-2.675	-2.949	-0.010
4	A	10	GLY	0	-0.002	-0.010	4.800	1.433	1.520	-0.001	-0.005	-0.082	0.000
5	A	11	ASN	0	-0.055	-0.032	5.777	0.232	0.232	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.009	0.013	7.468	3.209	3.209	0.000	0.000	0.000	0.000
7	A	13	GLY	0	0.003	0.004	8.538	-1.603	-1.603	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.027	-0.009	8.324	0.492	0.492	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.005	-0.003	12.875	0.584	0.584	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.012	0.000	16.579	0.141	0.141	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.056	0.020	19.409	0.245	0.245	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.120	-0.052	22.959	0.332	0.332	0.000	0.000	0.000	0.000
13	A	19	SER	0	0.000	0.005	21.469	0.165	0.165	0.000	0.000	0.000	0.000
14	A	20	TYR	0	-0.012	-0.009	16.920	-0.255	-0.255	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.023	0.004	15.685	0.224	0.224	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.031	-0.012	10.830	-1.306	-1.306	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.026	0.014	12.849	1.487	1.487	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.029	0.004	12.421	-1.714	-1.714	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.008	0.005	12.526	1.712	1.712	0.000	0.000	0.000	0.000
20	A	26	TRP	0	0.015	-0.014	13.240	-1.827	-1.827	0.000	0.000	0.000	0.000
21	A	27	THR	0	0.004	0.006	16.060	0.906	0.906	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.757	0.833	18.794	12.857	12.857	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.002	-0.005	22.328	0.073	0.073	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.042	-0.022	24.191	0.273	0.273	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.841	-0.888	23.342	-12.000	-12.000	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.022	-0.013	17.564	-0.519	-0.519	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.013	-0.015	18.988	0.589	0.589	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.001	-0.007	16.719	-1.147	-1.147	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.016	-0.001	17.186	1.005	1.005	0.000	0.000	0.000	0.000
30	A	36	THR	0	0.014	-0.016	17.046	-0.788	-0.788	0.000	0.000	0.000	0.000
31	A	37	ALA	0	0.049	0.043	18.721	0.522	0.522	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.052	-0.065	20.895	0.029	0.029	0.000	0.000	0.000	0.000
33	A	39	HIS	0	-0.076	-0.061	20.596	0.104	0.104	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.015	0.030	18.343	0.232	0.232	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.021	0.005	21.618	0.221	0.221	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.080	0.042	23.648	0.298	0.298	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.947	0.950	26.970	8.466	8.466	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.028	-0.016	29.350	0.164	0.164	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.023	-0.015	27.887	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	46	MET	0	0.020	0.019	26.223	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.016	0.007	21.310	0.041	0.041	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.009	0.003	19.054	0.136	0.136	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.015	0.024	14.121	-0.340	-0.340	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.960	0.971	12.138	20.931	20.931	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.004	-0.005	9.696	-1.130	-1.130	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.010	0.020	9.809	0.821	0.821	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.930	-0.968	10.890	-21.234	-21.234	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.051	-0.015	14.118	1.537	1.537	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.017	-0.021	15.419	-0.642	-0.642	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.006	0.010	18.106	0.734	0.734	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.021	-0.015	20.320	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.009	-0.005	19.669	0.213	0.213	0.000	0.000	0.000	0.000
53	A	59	THR	0	0.002	-0.009	23.860	0.376	0.376	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.010	-0.010	20.334	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.934	0.971	26.155	11.186	11.186	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.837	0.923	26.019	10.647	10.647	0.000	0.000	0.000	0.000
57	A	63	ASN	0	-0.031	0.002	27.523	0.655	0.655	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.063	0.038	27.681	-0.266	-0.266	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.781	-0.868	22.621	-12.614	-12.614	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.048	0.059	20.890	-0.575	-0.575	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.003	-0.007	22.483	0.625	0.625	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.793	-0.878	21.783	-13.425	-13.425	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.016	-0.005	21.720	0.706	0.706	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.014	-0.002	21.970	-0.512	-0.512	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.021	0.004	20.371	0.497	0.497	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.046	0.020	23.117	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.053	-0.007	17.318	-0.456	-0.456	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.081	-0.057	20.641	-0.412	-0.412	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.916	-0.920	22.123	-12.225	-12.225	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.045	-0.024	15.147	-0.453	-0.453	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.034	0.034	17.254	-0.424	-0.424	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.033	0.007	13.882	-1.250	-1.250	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.061	-0.018	12.841	2.313	2.313	0.000	0.000	0.000	0.000
74	A	80	TRP	0	-0.033	-0.022	10.270	-2.504	-2.504	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.018	0.026	11.562	1.184	1.184	0.000	0.000	0.000	0.000
76	A	82	GLN	0	0.029	0.002	14.290	0.358	0.358	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.027	-0.010	17.342	-0.528	-0.528	0.000	0.000	0.000	0.000
78	A	84	HIS	0	0.003	0.015	18.794	1.377	1.377	0.000	0.000	0.000	0.000
79	A	85	PHE	0	-0.014	-0.008	19.891	-0.466	-0.466	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.009	0.001	21.857	0.418	0.418	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.069	-0.031	23.388	0.167	0.167	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.032	0.013	23.387	-0.317	-0.317	0.000	0.000	0.000	0.000
83	A	89	THR	0	-0.013	-0.001	23.342	0.778	0.778	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.030	-0.020	23.322	-0.484	-0.484	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.021	0.012	22.090	0.256	0.256	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.018	0.022	16.684	0.103	0.103	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.020	-0.004	16.336	0.250	0.250	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.003	0.009	10.923	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.004	-0.003	11.813	0.523	0.523	0.000	0.000	0.000	0.000
90	A	96	CYS	0	-0.069	-0.044	9.028	-1.340	-1.340	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.001	-0.004	6.707	0.804	0.804	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.026	-0.007	6.735	-3.696	-3.696	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.081	-0.051	3.772	-2.404	-2.123	0.001	-0.047	-0.234	0.000
94	A	100	GLY	0	0.039	0.034	3.130	-5.595	-4.058	0.098	-0.879	-0.756	-0.007
95	A	101	ASP	-1	-0.791	-0.868	3.766	-28.145	-27.847	0.007	-0.066	-0.239	0.000
96	A	102	GLU	-1	-0.764	-0.867	7.193	-21.782	-21.782	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.996	-1.006	9.681	-18.608	-18.608	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.056	0.020	12.424	0.731	0.731	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.044	-0.023	15.852	0.061	0.061	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.008	-0.012	19.321	0.066	0.066	0.000	0.000	0.000	0.000
101	A	107	SER	0	0.003	-0.024	21.115	0.420	0.420	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.016	-0.003	24.837	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.906	-0.959	27.338	-10.115	-10.115	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.001	-0.003	24.239	0.060	0.060	0.000	0.000	0.000	0.000
105	A	111	CYS	0	-0.046	0.016	20.181	-0.397	-0.397	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.008	0.003	19.514	0.338	0.338	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.061	0.024	14.247	-0.685	-0.685	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.017	0.015	10.046	0.650	0.650	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.003	-0.011	12.297	-0.983	-0.983	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.025	-0.014	12.397	1.119	1.119	0.000	0.000	0.000	0.000
111	A	117	SER	0	0.056	0.012	14.762	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.014	0.001	13.804	0.119	0.119	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.758	-0.844	10.465	-21.700	-21.700	0.000	0.000	0.000	0.000
114	A	120	SER	0	0.015	0.013	13.045	-0.328	-0.328	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.046	-0.035	15.922	-0.341	-0.341	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.012	-0.029	12.017	-0.921	-0.921	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.029	0.001	13.132	1.203	1.203	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.029	0.013	13.660	-1.132	-1.132	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.028	-0.033	12.383	0.796	0.796	0.000	0.000	0.000	0.000
120	A	126	GLN	0	0.043	-0.002	15.533	0.182	0.182	0.000	0.000	0.000	0.000
121	A	127	GLY	0	-0.008	0.006	16.294	0.653	0.653	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.957	-0.987	14.869	-17.954	-17.954	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.007	0.002	16.309	0.212	0.212	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.026	-0.010	15.901	-0.483	-0.483	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.005	-0.002	18.101	0.920	0.920	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.007	-0.027	19.118	0.960	0.960	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.061	-0.003	17.748	-0.959	-0.959	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.020	0.013	15.544	0.769	0.769	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.008	-0.020	17.605	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.017	0.003	19.832	0.296	0.296	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.028	-0.007	18.311	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.004	-0.004	20.508	0.590	0.590	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.006	-0.019	21.607	-0.442	-0.442	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.033	-0.039	21.926	0.184	0.184	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.028	0.025	18.500	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.002	0.020	19.354	-0.325	-0.325	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.010	-0.010	18.080	-0.313	-0.313	0.000	0.000	0.000	0.000
138	A	144	TYR	0	-0.008	0.004	20.058	0.506	0.506	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.024	0.011	18.853	-0.547	-0.547	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.018	-0.008	21.405	0.861	0.861	0.000	0.000	0.000	0.000
141	A	147	THR	0	0.029	0.015	22.619	-0.498	-0.498	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.053	0.018	22.816	0.347	0.347	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.063	-0.037	25.247	0.219	0.219	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.000	0.000	27.480	0.396	0.396	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.866	0.945	28.298	10.441	10.441	0.000	0.000	0.000	0.000
146	A	152	LEU	0	0.007	0.003	24.831	-0.385	-0.385	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.031	-0.024	22.930	0.474	0.474	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.025	0.011	24.316	-0.361	-0.361	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.033	-0.016	25.283	0.066	0.066	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.937	-0.946	28.493	-9.149	-9.149	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.021	-0.012	29.872	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.012	0.004	28.523	0.083	0.083	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.024	0.009	31.451	-0.105	-0.105	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.085	0.041	28.387	-0.262	-0.262	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.057	-0.049	31.005	-0.253	-0.253	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.074	-0.044	32.966	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.063	0.024	25.640	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.014	-0.032	28.487	-0.360	-0.360	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.840	0.938	29.897	8.852	8.852	0.000	0.000	0.000	0.000
160	A	166	HIS	0	-0.046	-0.014	27.083	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.027	0.029	21.993	-0.477	-0.477	0.000	0.000	0.000	0.000
162	A	168	THR	0	0.023	0.021	25.454	0.342	0.342	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.010	0.009	26.275	-0.326	-0.326	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.025	-0.015	27.789	0.241	0.241	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.032	0.008	29.195	-0.297	-0.297	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.056	-0.028	26.014	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.014	0.003	28.872	0.080	0.080	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.004	0.014	27.502	-0.351	-0.351	0.000	0.000	0.000	0.000
169	A	175	PRO	0	0.018	0.022	23.459	0.298	0.298	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.908	0.943	25.493	10.206	10.206	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.879	-0.921	22.788	-11.409	-11.409	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.007	0.017	23.853	-0.426	-0.426	0.000	0.000	0.000	0.000
173	A	179	PRO	0	0.035	0.000	24.141	0.337	0.337	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.888	-0.938	26.961	-8.978	-8.978	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.101	-0.058	28.298	0.345	0.345	0.000	0.000	0.000	0.000
176	A	182	ILE	0	-0.009	0.000	25.000	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	183	ILE	0	-0.007	-0.011	29.590	0.146	0.146	0.000	0.000	0.000	0.000
178	A	184	ALA	0	0.024	-0.005	32.043	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.768	-0.855	33.442	-8.284	-8.284	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.044	-0.020	32.951	0.179	0.179	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.914	-0.959	34.330	-8.233	-8.233	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.039	-0.028	31.591	-0.138	-0.138	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.025	0.009	27.048	0.094	0.094	0.000	0.000	0.000	0.000
184	A	190	PRO	0	0.014	0.010	27.285	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.952	0.971	23.745	10.893	10.893	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.025	-0.031	22.043	-0.368	-0.368	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.035	0.028	21.490	-0.488	-0.488	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.012	-0.015	22.471	-0.265	-0.265	0.000	0.000	0.000	0.000
189	A	195	MET	0	0.000	-0.011	18.509	0.070	0.070	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.002	0.013	16.798	-0.526	-0.526	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.026	-0.016	17.647	-0.473	-0.473	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.907	-0.970	19.094	-12.525	-12.525	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.056	-0.010	15.616	-0.206	-0.206	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.059	-0.015	13.940	-1.178	-1.178	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.034	-0.027	11.394	0.131	0.131	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.036	-0.013	9.767	-1.372	-1.372	0.000	0.000	0.000	0.000
197	A	203	ARG	1	0.734	0.859	5.304	22.789	22.789	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.998	-0.998	4.166	-29.263	-29.113	0.000	-0.039	-0.111	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)