FMO DATABASE

FMODB ID: 7M6VK

Calculation Name: 2PL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q72L02

Base Structure: X-ray

Registration Date: 2023-09-27

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2093714.368211
FMO2-HF: Nuclear repulsion	2018781.710515
FMO2-HF: Total energy	-74932.657696
FMO2-MP2: Total energy	-75156.576577

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
-15.91	-9.716	0.561	-3.146	-3.607	-0.003

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.004

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	30	GLN	0	0.020	0.005	3.034	-5.303	-2.029	0.131	-1.735	-1.670	0.010
4	A	31	ASN	0	-0.015	-0.015	4.424	-1.961	-1.705	-0.001	-0.024	-0.230	0.000
5	A	32	PRO	0	-0.024	0.000	4.289	-0.412	-0.240	-0.001	-0.045	-0.126	0.000
6	A	33	LEU	0	0.092	0.058	7.002	-0.127	-0.127	0.000	0.000	0.000	0.000
7	A	34	ARG	1	0.950	0.970	8.613	-1.456	-1.456	0.000	0.000	0.000	0.000
8	A	35	LEU	0	-0.028	-0.016	9.959	-0.162	-0.162	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.051	0.021	11.332	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	37	VAL	0	0.014	0.004	13.176	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	38	GLN	0	-0.033	-0.016	14.319	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.045	0.007	14.760	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	40	TYR	0	-0.007	0.010	17.341	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	41	ALA	0	-0.011	-0.002	19.247	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.053	-0.019	19.704	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.020	0.016	22.280	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.866	0.930	20.023	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	45	TYR	0	0.068	0.013	19.636	0.006	0.006	0.000	0.000	0.000	0.000
19	A	46	ASP	-1	-0.839	-0.913	19.444	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	47	ALA	0	-0.049	-0.022	17.163	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.010	-0.008	15.655	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	49	LEU	0	0.011	0.003	14.925	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	50	THR	0	0.009	0.012	14.535	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.077	-0.032	10.224	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	52	PHE	0	0.027	0.002	10.195	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.883	-0.939	11.537	-0.310	-0.310	0.000	0.000	0.000	0.000
27	A	54	ARG	1	0.878	0.930	6.820	0.561	0.561	0.000	0.000	0.000	0.000
28	A	55	ALA	0	-0.019	0.001	6.659	-0.470	-0.470	0.000	0.000	0.000	0.000
29	A	56	LEU	0	0.077	0.033	7.329	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	57	LYS	1	0.860	0.932	7.891	0.788	0.788	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.948	-0.971	2.947	-7.032	-4.633	0.433	-1.341	-1.491	-0.013
32	A	59	ASN	0	-0.016	-0.002	5.360	-0.110	-0.017	-0.001	-0.001	-0.090	0.000
33	A	60	PRO	0	-0.021	-0.016	7.462	0.228	0.228	0.000	0.000	0.000	0.000
34	A	61	GLN	0	-0.085	-0.029	10.976	0.015	0.015	0.000	0.000	0.000	0.000
35	A	62	ASP	-1	-0.805	-0.917	9.848	0.331	0.331	0.000	0.000	0.000	0.000
36	A	63	PRO	0	0.007	-0.004	11.994	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.896	-0.951	12.198	0.570	0.570	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.057	0.023	10.644	0.001	0.001	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.012	0.011	12.798	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	67	TYR	0	-0.032	-0.003	15.712	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	68	TRP	0	0.013	-0.005	14.522	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	69	LEU	0	-0.015	0.014	15.291	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	70	ALA	0	0.024	0.006	17.055	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	71	ARG	1	0.921	0.969	20.019	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	72	THR	0	-0.040	-0.047	18.260	0.010	0.010	0.000	0.000	0.000	0.000
46	A	73	GLN	0	0.030	0.010	20.052	0.003	0.003	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.034	0.004	22.577	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.864	0.936	23.730	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.040	-0.010	21.348	0.001	0.001	0.000	0.000	0.000	0.000
50	A	77	GLY	0	0.025	0.013	25.553	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	78	LEU	0	-0.042	-0.014	22.259	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.051	0.005	25.479	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	80	ASN	0	0.005	0.005	26.771	0.003	0.003	0.000	0.000	0.000	0.000
54	A	81	PRO	0	0.012	-0.006	22.565	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	ALA	0	0.075	0.048	22.630	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.053	-0.025	23.794	0.009	0.009	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.967	-0.990	23.373	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	85	ASN	0	0.088	0.015	18.746	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.002	0.004	21.127	0.011	0.011	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.950	0.975	23.497	0.049	0.049	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.019	0.000	19.793	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	89	LEU	0	-0.064	0.003	17.774	0.004	0.004	0.000	0.000	0.000	0.000
63	A	90	VAL	0	-0.019	-0.005	21.157	0.012	0.012	0.000	0.000	0.000	0.000
64	A	91	ALA	0	-0.018	-0.003	23.942	0.003	0.003	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.928	0.963	18.217	0.098	0.098	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.020	-0.010	18.694	0.005	0.005	0.000	0.000	0.000	0.000
67	A	94	PRO	0	0.088	0.066	21.586	0.015	0.015	0.000	0.000	0.000	0.000
68	A	95	ARG	1	0.956	1.010	23.153	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	96	TYR	0	0.025	0.017	17.448	0.024	0.024	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.042	0.003	22.031	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.018	0.013	20.977	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	99	GLY	0	0.046	0.017	22.056	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	100	TYR	0	-0.030	-0.076	23.383	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	101	MET	0	-0.027	0.005	24.680	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	102	VAL	0	0.035	0.017	21.471	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.031	-0.019	24.906	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	104	SER	0	-0.001	-0.004	27.308	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.945	-0.985	26.476	0.062	0.062	0.000	0.000	0.000	0.000
79	A	106	ALA	0	-0.007	-0.010	27.349	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	107	TYR	0	-0.009	-0.010	29.338	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	108	VAL	0	0.028	0.023	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	109	ALA	0	-0.049	-0.021	31.136	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.033	-0.034	31.903	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	111	TYR	0	0.020	0.025	34.776	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.919	0.963	35.030	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	113	GLN	0	-0.072	-0.027	34.445	0.000	0.000	0.000	0.000	0.000	0.000
87	A	114	ALA	0	-0.014	-0.003	37.983	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	115	GLU	-1	-0.994	-0.987	40.443	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.762	-0.860	42.730	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.939	0.947	44.071	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	118	GLU	-1	-0.972	-0.998	45.148	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	119	ARG	1	0.909	0.950	37.666	0.020	0.020	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.022	-0.009	40.379	0.000	0.000	0.000	0.000	0.000	0.000
94	A	121	LYS	1	0.966	0.989	40.287	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	122	GLY	0	0.050	0.036	40.930	0.002	0.002	0.000	0.000	0.000	0.000
96	A	123	TYR	0	0.056	0.030	35.558	0.000	0.000	0.000	0.000	0.000	0.000
97	A	124	LEU	0	0.024	0.004	36.313	0.003	0.003	0.000	0.000	0.000	0.000
98	A	125	GLU	-1	-0.928	-0.967	37.977	0.015	0.015	0.000	0.000	0.000	0.000
99	A	126	GLN	0	-0.066	-0.036	34.591	0.001	0.001	0.000	0.000	0.000	0.000
100	A	127	ALA	0	0.013	0.008	33.487	0.002	0.002	0.000	0.000	0.000	0.000
101	A	128	LEU	0	0.007	0.003	34.274	0.006	0.006	0.000	0.000	0.000	0.000
102	A	129	SER	0	-0.029	-0.008	35.912	0.003	0.003	0.000	0.000	0.000	0.000
103	A	130	VAL	0	0.012	0.009	29.598	0.003	0.003	0.000	0.000	0.000	0.000
104	A	131	LEU	0	-0.008	0.004	30.933	0.007	0.007	0.000	0.000	0.000	0.000
105	A	132	LYS	1	0.807	0.892	32.801	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.896	-0.957	31.701	0.026	0.026	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.014	-0.003	28.718	0.005	0.005	0.000	0.000	0.000	0.000
108	A	135	GLU	-1	-0.820	-0.894	30.217	0.059	0.059	0.000	0.000	0.000	0.000
109	A	136	ARG	1	0.861	0.927	32.679	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	137	VAL	0	-0.043	-0.007	26.265	0.001	0.001	0.000	0.000	0.000	0.000
111	A	138	ASN	0	-0.045	-0.035	26.899	0.006	0.006	0.000	0.000	0.000	0.000
112	A	139	PRO	0	0.055	0.030	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	140	ARG	1	0.939	0.977	31.589	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	141	TYR	0	0.062	0.034	24.653	0.012	0.012	0.000	0.000	0.000	0.000
115	A	142	ALA	0	0.091	0.043	29.997	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.017	0.001	26.820	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	144	LEU	0	0.029	0.024	28.436	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	145	HIS	0	-0.047	-0.018	31.325	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	146	LEU	0	0.027	0.023	31.491	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	147	GLN	0	0.015	-0.012	30.390	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	148	ARG	1	0.899	0.954	33.443	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.010	-0.004	36.196	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	150	LEU	0	-0.020	-0.010	33.890	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	151	VAL	0	0.014	-0.006	35.312	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	152	TYR	0	0.002	-0.008	38.120	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	153	ALA	0	0.018	0.020	40.837	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	154	LEU	0	-0.063	-0.002	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.015	-0.003	41.279	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	GLY	0	-0.053	-0.024	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.877	-0.939	44.390	0.022	0.022	0.000	0.000	0.000	0.000
131	A	158	ARG	1	0.957	0.969	45.366	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	159	ASP	-1	-0.839	-0.938	46.106	0.028	0.028	0.000	0.000	0.000	0.000
133	A	160	LYS	1	0.864	0.921	43.563	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	161	ALA	0	0.002	0.025	41.642	0.004	0.004	0.000	0.000	0.000	0.000
135	A	162	GLU	-1	-0.774	-0.904	41.561	0.044	0.044	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.002	0.008	42.864	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.044	-0.042	38.465	0.003	0.003	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.042	0.033	37.497	0.005	0.005	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.885	0.953	38.817	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	167	GLN	0	-0.027	-0.018	37.263	0.004	0.004	0.000	0.000	0.000	0.000
141	A	168	ALA	0	-0.017	-0.022	34.790	0.005	0.005	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.035	-0.014	35.387	0.006	0.006	0.000	0.000	0.000	0.000
143	A	170	ALA	0	-0.055	-0.023	37.430	0.004	0.004	0.000	0.000	0.000	0.000
144	A	171	LEU	0	-0.134	-0.050	33.349	0.003	0.003	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.924	-0.970	30.053	0.153	0.153	0.000	0.000	0.000	0.000
146	A	173	ASP	-1	-0.851	-0.901	33.782	0.079	0.079	0.000	0.000	0.000	0.000
147	A	174	THR	0	0.019	-0.002	31.372	0.004	0.004	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.075	0.020	32.922	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	176	GLU	-1	-0.912	-0.917	29.893	0.098	0.098	0.000	0.000	0.000	0.000
150	A	177	ILE	0	0.013	0.001	32.602	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.797	0.870	35.685	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	179	SER	0	0.017	-0.037	36.549	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	180	ALA	0	-0.010	0.018	36.312	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.013	-0.019	38.289	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	182	ALA	0	-0.005	0.001	41.258	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	183	GLU	-1	-0.901	-0.965	39.253	0.035	0.035	0.000	0.000	0.000	0.000
157	A	184	LEU	0	-0.046	-0.011	42.139	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	185	TYR	0	-0.037	-0.002	43.721	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.012	0.015	44.550	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	187	SER	0	-0.110	-0.056	45.101	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.073	-0.055	46.124	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.035	0.029	49.699	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	ARG	1	0.797	0.927	49.564	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	191	LEU	0	0.080	0.016	49.838	0.002	0.002	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.881	-0.933	50.039	0.034	0.034	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.900	-0.970	48.749	0.039	0.039	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.009	-0.008	45.980	0.003	0.003	0.000	0.000	0.000	0.000
168	A	195	LEU	0	-0.012	-0.007	45.527	0.004	0.004	0.000	0.000	0.000	0.000
169	A	196	ALA	0	-0.005	0.004	46.562	0.003	0.003	0.000	0.000	0.000	0.000
170	A	197	GLN	0	0.023	0.038	42.497	0.007	0.007	0.000	0.000	0.000	0.000
171	A	198	TYR	0	0.045	0.022	40.187	0.005	0.005	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.012	0.017	42.153	0.004	0.004	0.000	0.000	0.000	0.000
173	A	200	LYS	1	0.945	0.981	41.195	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	201	ALA	0	0.003	0.000	38.085	0.005	0.005	0.000	0.000	0.000	0.000
175	A	202	LEU	0	-0.044	-0.044	38.249	0.005	0.005	0.000	0.000	0.000	0.000
176	A	203	GLU	-1	-0.936	-0.953	40.175	0.068	0.068	0.000	0.000	0.000	0.000
177	A	204	GLN	0	-0.125	-0.079	35.912	0.003	0.003	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.001	0.000	34.255	0.008	0.008	0.000	0.000	0.000	0.000
179	A	206	PRO	0	0.082	0.062	36.115	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	207	LYS	1	0.858	0.907	35.454	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	208	ASP	-1	-0.794	-0.877	34.144	0.086	0.086	0.000	0.000	0.000	0.000
182	A	209	LEU	0	0.007	-0.024	35.445	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.881	-0.921	33.870	0.059	0.059	0.000	0.000	0.000	0.000
184	A	211	LEU	0	0.024	-0.008	35.982	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.838	0.911	38.176	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	213	VAL	0	0.006	0.012	39.163	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.935	0.979	35.209	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	215	TYR	0	0.019	0.016	41.696	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	216	ALA	0	0.000	-0.004	44.187	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.015	-0.025	44.319	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	218	ALA	0	0.015	0.015	45.529	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	219	LEU	0	0.014	0.001	47.235	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	220	LEU	0	-0.139	-0.044	48.444	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	221	LEU	0	-0.074	-0.034	50.995	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)