FMO DATABASE

FMODB ID: 3Q8ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1921348.360732
FMO2-HF: Nuclear repulsion	1849710.802004
FMO2-HF: Total energy	-71637.558728
FMO2-MP2: Total energy	-71846.497241

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.
-140.435	-135.02	0.757	-2.602	-3.567	-0.018

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 : 0.982 / q_NPA : 0.971

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	0.891	0.909	2.756	14.354	18.214	0.695	-2.166	-2.389	-0.016
4	A	10	GLY	0	-0.007	-0.011	4.841	1.204	1.293	-0.001	-0.004	-0.083	0.000
5	A	11	ASN	0	-0.047	-0.024	5.976	0.178	0.178	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.006	0.012	7.200	3.371	3.371	0.000	0.000	0.000	0.000
7	A	13	GLY	0	0.003	0.003	8.373	-1.725	-1.725	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.032	-0.010	8.562	0.569	0.569	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.015	0.002	12.860	0.480	0.480	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.012	-0.004	16.563	0.200	0.200	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.052	0.019	19.396	0.205	0.205	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.124	-0.053	22.947	0.329	0.329	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.003	0.008	21.374	0.169	0.169	0.000	0.000	0.000	0.000
14	A	20	TYR	0	-0.018	-0.014	16.888	-0.227	-0.227	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.029	0.008	15.804	0.253	0.253	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.032	-0.013	10.897	-1.202	-1.202	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.027	0.007	12.824	1.424	1.424	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.018	0.013	12.142	-1.738	-1.738	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.014	0.008	12.614	1.714	1.714	0.000	0.000	0.000	0.000
20	A	26	TRP	0	0.001	-0.026	13.338	-1.858	-1.858	0.000	0.000	0.000	0.000
21	A	27	THR	0	0.005	0.010	16.062	0.948	0.948	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.792	0.884	18.801	12.807	12.807	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.007	0.001	22.274	0.176	0.176	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.038	-0.020	24.230	0.138	0.138	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.860	-0.901	23.522	-11.959	-11.959	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.022	-0.015	17.878	-0.526	-0.526	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.011	-0.013	19.094	0.621	0.621	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.002	-0.005	16.758	-1.175	-1.175	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.013	-0.003	17.197	0.992	0.992	0.000	0.000	0.000	0.000
30	A	36	THR	0	0.014	-0.010	16.872	-0.771	-0.771	0.000	0.000	0.000	0.000
31	A	37	ALA	0	0.053	0.044	18.694	0.499	0.499	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.048	-0.059	21.001	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	HIS	0	-0.081	-0.069	21.201	0.146	0.146	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.015	0.028	18.410	0.231	0.231	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.013	0.011	21.606	0.193	0.193	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.088	0.047	23.633	0.301	0.301	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.953	0.956	26.957	8.430	8.430	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.037	-0.021	29.397	0.168	0.168	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.034	-0.036	27.891	-0.238	-0.238	0.000	0.000	0.000	0.000
40	A	46	MET	0	0.021	0.027	26.283	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.008	0.001	21.347	0.056	0.056	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.012	0.000	19.203	0.125	0.125	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.013	0.026	13.781	-0.313	-0.313	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.951	0.969	12.016	20.985	20.985	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.008	-0.005	9.736	-1.047	-1.047	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.002	0.017	9.919	0.768	0.768	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.918	-0.963	11.030	-21.804	-21.804	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.055	-0.018	14.234	1.607	1.607	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.016	-0.019	15.525	-0.558	-0.558	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.010	0.015	18.223	0.715	0.715	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.028	-0.017	20.310	-0.212	-0.212	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.006	-0.005	19.389	0.205	0.205	0.000	0.000	0.000	0.000
53	A	59	THR	0	0.001	-0.008	23.749	0.389	0.389	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.009	-0.010	20.233	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.940	0.973	25.922	10.727	10.727	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.844	0.926	26.494	10.433	10.433	0.000	0.000	0.000	0.000
57	A	63	ASN	0	-0.013	0.005	27.543	0.605	0.605	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.062	0.036	27.751	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.789	-0.893	22.851	-12.399	-12.399	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.041	0.058	21.221	-0.558	-0.558	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.005	-0.010	22.425	0.609	0.609	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.830	-0.925	21.702	-13.333	-13.333	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.012	0.000	21.642	0.698	0.698	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.005	0.000	22.120	-0.528	-0.528	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.017	0.006	20.687	0.446	0.446	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.047	0.016	23.445	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.072	0.009	17.724	-0.575	-0.575	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.044	-0.023	20.666	-0.399	-0.399	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.963	-0.964	22.478	-12.485	-12.485	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.038	-0.018	15.684	-0.449	-0.449	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.025	0.031	16.978	-0.412	-0.412	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.033	0.003	13.818	-1.304	-1.304	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.064	-0.024	12.336	2.286	2.286	0.000	0.000	0.000	0.000
74	A	80	TRP	0	-0.043	-0.024	10.640	-2.582	-2.582	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.023	0.021	11.421	1.244	1.244	0.000	0.000	0.000	0.000
76	A	82	GLN	0	0.026	-0.001	14.129	0.295	0.295	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.026	-0.009	17.067	-0.507	-0.507	0.000	0.000	0.000	0.000
78	A	84	HIS	0	0.023	0.021	18.692	1.347	1.347	0.000	0.000	0.000	0.000
79	A	85	PHE	0	-0.012	-0.006	19.925	-0.429	-0.429	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.009	-0.002	22.151	0.403	0.403	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.058	-0.020	23.687	0.097	0.097	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.024	0.010	23.284	-0.307	-0.307	0.000	0.000	0.000	0.000
83	A	89	THR	0	-0.012	-0.004	23.164	0.772	0.772	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.035	-0.019	22.989	-0.459	-0.459	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.024	0.016	21.820	0.244	0.244	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.022	0.021	16.578	0.078	0.078	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.012	-0.001	15.996	0.212	0.212	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.007	0.011	10.648	-0.256	-0.256	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.022	-0.006	11.504	0.430	0.430	0.000	0.000	0.000	0.000
90	A	96	CYS	0	-0.053	-0.026	8.736	-1.877	-1.877	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.013	-0.001	6.884	0.786	0.786	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.027	-0.009	6.899	-3.515	-3.515	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.091	-0.048	4.151	-2.445	-2.241	0.000	-0.025	-0.178	0.000
94	A	100	GLY	0	0.043	0.035	3.081	-2.031	-1.248	0.056	-0.284	-0.554	-0.001
95	A	101	ASP	-1	-0.830	-0.889	3.607	-29.532	-29.244	0.007	-0.061	-0.234	-0.001
96	A	102	GLU	-1	-0.719	-0.848	6.754	-21.251	-21.251	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-1.007	-1.014	9.362	-18.260	-18.260	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.053	0.017	12.102	0.734	0.734	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.033	-0.019	15.458	0.024	0.024	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.007	-0.007	18.945	0.063	0.063	0.000	0.000	0.000	0.000
101	A	107	SER	0	0.000	-0.030	20.690	0.401	0.401	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.011	-0.008	24.478	-0.166	-0.166	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.898	-0.950	27.002	-9.870	-9.870	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.002	-0.001	23.992	0.054	0.054	0.000	0.000	0.000	0.000
105	A	111	CYS	0	-0.048	0.003	19.944	-0.376	-0.376	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.011	0.002	19.344	0.340	0.340	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.065	0.025	14.129	-0.664	-0.664	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.017	0.018	10.479	0.603	0.603	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.015	-0.006	12.474	-0.877	-0.877	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.011	-0.009	12.966	0.914	0.914	0.000	0.000	0.000	0.000
111	A	117	SER	0	0.007	-0.008	15.359	-0.311	-0.311	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.023	0.016	14.309	0.057	0.057	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.751	-0.840	11.110	-20.620	-20.620	0.000	0.000	0.000	0.000
114	A	120	SER	0	-0.003	0.006	13.540	-0.357	-0.357	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.037	-0.028	16.182	-0.344	-0.344	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.013	-0.027	12.018	-0.917	-0.917	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.022	0.005	13.460	1.177	1.177	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.030	0.014	13.438	-1.074	-1.074	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.032	-0.032	12.805	0.690	0.690	0.000	0.000	0.000	0.000
120	A	126	GLN	0	0.033	-0.010	15.608	0.135	0.135	0.000	0.000	0.000	0.000
121	A	127	GLY	0	-0.009	0.005	16.267	0.624	0.624	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.972	-0.989	14.987	-17.763	-17.763	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.014	0.005	16.307	0.152	0.152	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.033	-0.013	16.150	-0.467	-0.467	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.005	-0.003	18.322	0.896	0.896	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.009	-0.030	19.317	0.940	0.940	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.055	0.001	17.701	-0.948	-0.948	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.033	0.016	15.743	0.625	0.625	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.013	0.004	17.697	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.026	0.004	20.189	0.285	0.285	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.038	-0.008	18.720	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.027	-0.002	20.796	0.536	0.536	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.014	-0.016	21.872	-0.405	-0.405	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.007	-0.008	22.166	0.171	0.171	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.042	0.034	18.625	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.002	0.023	19.355	-0.317	-0.317	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.012	-0.009	18.090	-0.289	-0.289	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.000	0.002	20.103	0.483	0.483	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.026	0.011	18.741	-0.537	-0.537	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.027	-0.013	21.353	0.829	0.829	0.000	0.000	0.000	0.000
141	A	147	THR	0	0.023	0.007	22.528	-0.480	-0.480	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.060	0.023	23.068	0.356	0.356	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.081	-0.043	25.509	0.238	0.238	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.007	0.000	27.568	0.394	0.394	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.901	0.961	28.161	10.056	10.056	0.000	0.000	0.000	0.000
146	A	152	LEU	0	0.006	-0.001	24.913	-0.379	-0.379	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.036	-0.020	22.623	0.385	0.385	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.017	0.004	24.238	-0.346	-0.346	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.042	-0.024	25.171	0.065	0.065	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.942	-0.942	28.466	-9.019	-9.019	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.035	-0.030	29.748	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.014	0.006	28.178	0.069	0.069	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.002	0.015	31.154	-0.101	-0.101	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.083	0.036	27.908	-0.244	-0.244	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.058	-0.031	30.714	-0.257	-0.257	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.086	-0.038	32.782	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.064	0.024	25.408	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.001	-0.047	28.215	-0.359	-0.359	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.869	0.947	29.660	8.799	8.799	0.000	0.000	0.000	0.000
160	A	166	HIS	0	-0.050	-0.016	26.850	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.029	0.027	21.661	-0.469	-0.469	0.000	0.000	0.000	0.000
162	A	168	THR	0	0.015	0.018	25.395	0.328	0.328	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.004	-0.004	26.219	-0.311	-0.311	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.031	-0.015	27.750	0.238	0.238	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.036	0.008	29.155	-0.291	-0.291	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.049	-0.023	26.037	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.014	-0.002	28.831	0.135	0.135	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.001	0.017	27.348	-0.348	-0.348	0.000	0.000	0.000	0.000
169	A	175	PRO	0	0.022	0.024	23.214	0.276	0.276	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.904	0.940	25.294	9.960	9.960	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.937	-0.969	22.679	-11.267	-11.267	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.007	0.021	23.771	-0.408	-0.408	0.000	0.000	0.000	0.000
173	A	179	PRO	0	0.036	0.001	24.110	0.321	0.321	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.884	-0.942	26.936	-8.709	-8.709	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.059	-0.026	28.369	0.438	0.438	0.000	0.000	0.000	0.000
176	A	182	ILE	0	-0.019	-0.004	24.833	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	183	ILE	0	-0.013	-0.012	29.375	0.145	0.145	0.000	0.000	0.000	0.000
178	A	184	ALA	0	0.024	-0.005	31.846	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.794	-0.879	33.159	-8.157	-8.157	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.041	-0.017	32.708	0.177	0.177	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.924	-0.966	34.062	-8.112	-8.112	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.028	-0.021	31.411	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.018	0.009	26.730	0.097	0.097	0.000	0.000	0.000	0.000
184	A	190	PRO	0	0.010	0.006	27.126	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.962	0.974	23.749	10.894	10.894	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.030	-0.022	21.913	-0.374	-0.374	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.036	0.028	21.350	-0.471	-0.471	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.008	-0.016	22.251	-0.251	-0.251	0.000	0.000	0.000	0.000
189	A	195	MET	0	0.007	-0.009	18.436	0.036	0.036	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.006	0.010	16.582	-0.513	-0.513	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.023	-0.012	17.393	-0.442	-0.442	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.936	-0.982	18.804	-12.291	-12.291	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.037	-0.002	15.440	-0.188	-0.188	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.052	-0.015	13.708	-1.095	-1.095	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.051	-0.035	11.599	0.116	0.116	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.045	-0.012	9.537	-1.273	-1.273	0.000	0.000	0.000	0.000
197	A	203	ARG	1	0.730	0.855	5.279	21.161	21.161	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-1.021	-1.007	3.919	-27.317	-27.126	0.000	-0.062	-0.129	0.000

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