FMO DATABASE

FMODB ID: 9GKR2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1926533.324137
FMO2-HF: Nuclear repulsion	1854894.905725
FMO2-HF: Total energy	-71638.418412
FMO2-MP2: Total energy	-71847.411006

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.
-153.969	-147.9	6.099	-5.934	-6.234	-0.054

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 : 0.958 / q_NPA : 0.984

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	0.881	0.911	2.442	14.754	18.499	1.474	-2.511	-2.708	-0.015
4	A	10	GLY	0	-0.006	-0.011	4.916	1.796	1.876	-0.001	-0.003	-0.075	0.000
5	A	11	ASN	0	-0.050	-0.029	5.992	0.661	0.661	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.005	0.008	7.223	3.156	3.156	0.000	0.000	0.000	0.000
7	A	13	GLY	0	0.006	0.000	8.649	-1.800	-1.800	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.023	-0.009	7.989	0.417	0.417	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.001	-0.008	12.602	0.575	0.575	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.002	0.004	16.362	0.068	0.068	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.050	0.013	19.317	0.222	0.222	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.115	-0.051	22.866	0.305	0.305	0.000	0.000	0.000	0.000
13	A	19	SER	0	0.011	0.017	21.178	0.167	0.167	0.000	0.000	0.000	0.000
14	A	20	TYR	0	0.004	-0.010	16.726	-0.167	-0.167	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.003	0.010	14.863	0.337	0.337	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.014	0.002	10.398	-1.321	-1.321	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.023	0.014	12.382	1.686	1.686	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.035	0.000	12.159	-1.817	-1.817	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.018	0.008	12.629	1.743	1.743	0.000	0.000	0.000	0.000
20	A	26	TRP	0	0.018	-0.008	13.536	-1.720	-1.720	0.000	0.000	0.000	0.000
21	A	27	THR	0	0.006	-0.007	16.253	0.872	0.872	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.766	0.837	19.236	12.812	12.812	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.001	-0.005	22.696	0.072	0.072	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.033	-0.018	24.490	0.465	0.465	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.839	-0.887	23.562	-12.060	-12.060	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.019	-0.006	17.907	-0.502	-0.502	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.027	-0.018	19.304	0.573	0.573	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.002	-0.008	16.767	-1.081	-1.081	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.025	-0.003	16.905	1.019	1.019	0.000	0.000	0.000	0.000
30	A	36	THR	0	0.010	-0.017	16.536	-0.870	-0.870	0.000	0.000	0.000	0.000
31	A	37	ALA	0	0.048	0.040	18.251	0.515	0.515	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.069	-0.063	20.464	0.068	0.068	0.000	0.000	0.000	0.000
33	A	39	HIS	0	-0.045	-0.042	19.996	0.137	0.137	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.009	0.025	17.915	0.287	0.287	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.020	0.001	21.162	0.268	0.268	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.067	0.038	23.318	0.357	0.357	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.931	0.937	26.576	8.487	8.487	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.010	0.004	28.404	0.214	0.214	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.031	-0.016	27.373	-0.115	-0.115	0.000	0.000	0.000	0.000
40	A	46	MET	0	0.031	0.025	26.086	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.001	0.002	21.171	0.106	0.106	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.018	-0.008	19.179	0.196	0.196	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.031	0.031	14.387	-0.345	-0.345	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.960	0.970	12.161	20.765	20.765	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.003	0.004	9.743	-1.082	-1.082	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.020	0.017	9.620	0.521	0.521	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.940	-0.978	10.602	-20.623	-20.623	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.035	0.006	13.855	1.476	1.476	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.026	-0.029	15.103	-0.759	-0.759	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.001	0.003	17.788	0.723	0.723	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.025	-0.017	20.366	-0.226	-0.226	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.001	0.007	19.787	0.176	0.176	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.004	-0.020	23.926	0.345	0.345	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.028	-0.018	20.248	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.885	0.941	25.835	11.807	11.807	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.832	0.921	25.458	10.712	10.712	0.000	0.000	0.000	0.000
57	A	63	ASN	0	-0.045	-0.016	27.073	0.670	0.670	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.071	0.042	27.066	-0.289	-0.289	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.779	-0.871	22.105	-12.691	-12.691	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.048	0.053	20.616	-0.570	-0.570	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.001	-0.007	22.106	0.661	0.661	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.761	-0.857	21.395	-13.203	-13.203	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.019	0.004	21.724	0.702	0.702	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.029	-0.018	22.077	-0.482	-0.482	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.012	0.005	20.611	0.480	0.480	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.030	0.016	23.137	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.039	-0.004	17.529	-0.575	-0.575	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.070	-0.052	21.062	-0.249	-0.249	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.866	-0.907	22.337	-12.109	-12.109	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.036	-0.018	15.424	-0.465	-0.465	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.022	0.031	17.537	-0.458	-0.458	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.031	-0.002	14.121	-1.124	-1.124	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.064	-0.015	13.061	1.881	1.881	0.000	0.000	0.000	0.000
74	A	80	TRP	0	-0.022	-0.017	10.480	-2.274	-2.274	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.005	0.023	11.919	1.236	1.236	0.000	0.000	0.000	0.000
76	A	82	GLN	0	0.045	0.014	14.711	0.380	0.380	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.029	-0.014	17.646	-0.460	-0.460	0.000	0.000	0.000	0.000
78	A	84	HIS	0	-0.025	0.007	18.674	1.486	1.486	0.000	0.000	0.000	0.000
79	A	85	PHE	0	-0.018	-0.020	19.807	-0.519	-0.519	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.008	0.005	21.907	0.420	0.420	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.061	-0.032	23.631	0.269	0.269	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.028	0.015	23.278	-0.387	-0.387	0.000	0.000	0.000	0.000
83	A	89	THR	0	-0.021	-0.008	23.186	0.822	0.822	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.021	-0.015	22.988	-0.567	-0.567	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.025	0.015	22.023	0.287	0.287	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.025	0.025	16.637	0.104	0.104	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.029	-0.008	16.217	0.325	0.325	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.015	0.011	10.849	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	95	TRP	0	0.007	-0.006	11.566	0.610	0.610	0.000	0.000	0.000	0.000
90	A	96	CYS	0	-0.069	-0.043	8.828	-1.479	-1.479	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.024	0.002	6.326	1.031	1.031	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.010	-0.021	6.404	-4.027	-4.027	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.085	-0.048	3.916	-0.873	-0.382	0.000	-0.196	-0.296	-0.001
94	A	100	GLY	0	0.021	0.021	2.029	-14.472	-13.341	4.607	-3.053	-2.686	-0.038
95	A	101	ASP	-1	-0.771	-0.847	3.574	-27.739	-27.397	0.017	-0.087	-0.271	0.000
96	A	102	GLU	-1	-0.752	-0.864	6.996	-22.762	-22.762	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.986	-0.994	9.171	-18.967	-18.967	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.053	0.024	12.013	0.575	0.575	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.007	0.000	15.446	0.074	0.074	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.006	-0.014	19.067	0.048	0.048	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.008	-0.030	20.854	0.450	0.450	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.019	0.006	24.370	-0.240	-0.240	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.900	-0.958	27.040	-10.375	-10.375	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.016	-0.017	24.138	0.063	0.063	0.000	0.000	0.000	0.000
105	A	111	CYS	0	-0.042	0.019	19.727	-0.305	-0.305	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.010	-0.004	19.014	0.426	0.426	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.073	0.036	13.609	-0.656	-0.656	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.020	0.015	9.453	0.565	0.565	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.013	-0.011	11.832	-1.125	-1.125	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.003	-0.017	12.077	1.254	1.254	0.000	0.000	0.000	0.000
111	A	117	SER	0	0.024	-0.008	14.591	0.019	0.019	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.012	0.005	12.930	0.212	0.212	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.739	-0.823	9.905	-22.258	-22.258	0.000	0.000	0.000	0.000
114	A	120	SER	0	0.023	0.019	12.423	-0.173	-0.173	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.049	-0.026	15.155	-0.444	-0.444	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.007	-0.035	11.553	-1.108	-1.108	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.026	-0.002	12.921	1.267	1.267	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.012	0.011	13.339	-1.155	-1.155	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.014	-0.015	12.508	0.967	0.967	0.000	0.000	0.000	0.000
120	A	126	GLN	0	0.031	-0.015	15.747	0.297	0.297	0.000	0.000	0.000	0.000
121	A	127	GLY	0	-0.001	0.008	15.933	0.657	0.657	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.938	-0.981	14.503	-18.405	-18.405	0.000	0.000	0.000	0.000
123	A	129	ALA	0	-0.002	0.004	15.785	0.161	0.161	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.020	-0.007	16.004	-0.491	-0.491	0.000	0.000	0.000	0.000
125	A	131	VAL	0	-0.012	-0.011	18.185	0.900	0.900	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.003	-0.018	19.200	0.933	0.933	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.059	-0.009	17.323	-0.975	-0.975	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.037	0.021	15.196	0.704	0.704	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.002	-0.034	17.223	0.025	0.025	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.008	0.002	19.202	0.438	0.438	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.040	-0.005	17.383	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.015	-0.012	19.773	0.624	0.624	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.011	-0.015	21.158	-0.429	-0.429	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.024	-0.043	21.856	0.137	0.137	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.017	0.019	18.383	-0.127	-0.127	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.008	0.006	18.671	-0.461	-0.461	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.025	-0.006	17.285	-0.356	-0.356	0.000	0.000	0.000	0.000
138	A	144	TYR	0	-0.010	0.000	19.228	0.510	0.510	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.030	0.016	18.245	-0.583	-0.583	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.031	-0.008	20.820	0.839	0.839	0.000	0.000	0.000	0.000
141	A	147	THR	0	0.022	0.000	22.246	-0.539	-0.539	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.028	0.015	22.633	0.299	0.299	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.041	-0.021	25.010	0.259	0.259	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.032	0.021	27.288	0.422	0.422	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.797	0.894	27.867	10.448	10.448	0.000	0.000	0.000	0.000
146	A	152	LEU	0	0.014	0.014	24.225	-0.416	-0.416	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.014	0.002	22.334	0.496	0.496	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.008	-0.001	23.523	-0.304	-0.304	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.027	-0.016	24.455	0.060	0.060	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.886	-0.904	27.707	-9.374	-9.374	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.036	-0.025	29.734	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.000	0.002	28.147	0.111	0.111	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.039	-0.022	31.347	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.085	0.042	28.008	-0.248	-0.248	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.049	-0.044	30.726	-0.233	-0.233	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.057	-0.039	32.844	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.049	0.020	25.390	-0.114	-0.114	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.016	-0.035	28.224	-0.366	-0.366	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.815	0.920	29.526	8.900	8.900	0.000	0.000	0.000	0.000
160	A	166	HIS	0	-0.026	0.005	26.668	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.011	0.025	21.873	-0.482	-0.482	0.000	0.000	0.000	0.000
162	A	168	THR	0	0.011	0.008	25.346	0.360	0.360	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.024	0.023	25.884	-0.375	-0.375	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.023	-0.022	27.675	0.220	0.220	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.027	0.009	28.959	-0.309	-0.309	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.050	-0.030	25.750	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.021	0.004	28.885	0.018	0.018	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.006	0.013	27.247	-0.377	-0.377	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.004	0.009	22.897	0.264	0.264	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.914	0.948	24.687	10.701	10.701	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.889	-0.900	22.995	-11.383	-11.383	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.016	0.006	23.826	-0.441	-0.441	0.000	0.000	0.000	0.000
173	A	179	PRO	0	0.022	0.006	23.736	0.361	0.361	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.886	-0.936	26.635	-9.137	-9.137	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.107	-0.063	27.733	0.231	0.231	0.000	0.000	0.000	0.000
176	A	182	ILE	0	-0.012	-0.007	24.562	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	183	ILE	0	0.020	0.007	29.220	0.110	0.110	0.000	0.000	0.000	0.000
178	A	184	ALA	0	0.033	0.001	31.896	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.770	-0.836	33.247	-8.425	-8.425	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.055	-0.025	32.551	0.185	0.185	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.894	-0.951	34.007	-8.416	-8.416	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.042	-0.028	31.008	-0.215	-0.215	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.040	0.017	26.696	0.138	0.138	0.000	0.000	0.000	0.000
184	A	190	PRO	0	0.009	0.002	27.299	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.919	0.966	23.603	10.936	10.936	0.000	0.000	0.000	0.000
186	A	192	SER	0	0.002	-0.022	21.778	-0.313	-0.313	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.023	0.021	21.242	-0.512	-0.512	0.000	0.000	0.000	0.000
188	A	194	ALA	0	0.002	0.000	22.494	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	195	MET	0	-0.017	-0.028	18.340	0.021	0.021	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.011	-0.001	16.560	-0.542	-0.542	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.039	-0.003	17.697	-0.341	-0.341	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.890	-0.972	18.845	-12.557	-12.557	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.056	-0.008	15.678	-0.178	-0.178	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.029	-0.003	13.912	-1.265	-1.265	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.059	-0.037	11.300	0.242	0.242	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.041	-0.027	9.639	-1.590	-1.590	0.000	0.000	0.000	0.000
197	A	203	ARG	1	0.727	0.837	5.203	23.207	23.207	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.990	-0.995	3.917	-33.865	-33.585	0.002	-0.084	-0.198	0.000

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