FMO DATABASE

FMODB ID: ZY82N

Calculation Name: 1WDJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WDJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI60

Base Structure: X-ray

Registration Date: 2023-06-20

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2010913.704821
FMO2-HF: Nuclear repulsion	1940034.468296
FMO2-HF: Total energy	-70879.236524
FMO2-MP2: Total energy	-71091.747915

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-16.612	-5.954	5.866	-6.163	-10.359	-0.031

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	4	VAL	0	0.022	-0.004	3.141	-1.997	0.740	0.106	-1.383	-1.460	0.001
4	A	5	LEU	0	-0.038	-0.015	5.391	0.442	0.515	-0.001	-0.005	-0.066	0.000
5	A	6	ASP	-1	-0.823	-0.908	8.309	-1.010	-1.010	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.002	0.018	11.113	0.126	0.126	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.067	-0.026	14.067	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.859	0.885	15.788	0.305	0.305	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.020	0.019	13.909	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.016	0.030	10.388	0.061	0.061	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.001	-0.044	13.651	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.735	-0.865	14.812	-0.214	-0.214	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.830	-0.889	16.238	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.828	-0.875	14.387	-0.239	-0.239	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.013	0.015	9.940	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.850	0.906	12.909	0.085	0.085	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.989	0.995	15.677	0.096	0.096	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.039	-0.016	10.578	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.026	0.000	12.232	0.063	0.063	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.916	-0.942	13.105	0.051	0.051	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.094	-0.051	15.243	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.115	-0.048	11.670	0.026	0.026	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.082	0.036	12.472	0.058	0.058	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.022	-0.012	12.260	0.020	0.020	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.061	-0.036	7.473	0.232	0.232	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.002	0.020	5.779	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	TRP	0	0.010	-0.013	5.703	0.033	0.033	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.768	-0.867	3.886	-1.471	-1.134	0.001	-0.076	-0.262	0.000
29	A	30	ARG	1	0.735	0.870	6.950	0.276	0.276	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.013	-0.011	6.646	0.093	0.093	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.001	-0.015	8.090	0.146	0.146	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.922	-0.940	9.553	-0.984	-0.984	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.010	-0.002	11.075	0.073	0.073	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.838	0.901	7.786	1.089	1.089	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.021	0.015	7.161	0.032	0.032	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.013	-0.002	2.459	-2.462	-0.702	0.992	-0.653	-2.098	-0.002
37	A	38	VAL	0	0.031	0.017	2.346	-0.559	0.316	0.984	-0.541	-1.319	-0.003
38	A	39	SER	0	0.049	0.026	2.222	-0.919	0.701	3.424	-1.980	-3.064	-0.014
39	A	40	PRO	0	-0.032	0.006	3.749	-0.975	-0.853	0.012	-0.026	-0.107	0.000
40	A	41	THR	0	0.008	0.003	7.348	0.293	0.293	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.006	0.005	9.713	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.033	0.000	12.400	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.797	-0.884	14.220	0.554	0.554	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.030	0.000	9.751	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.060	0.043	12.667	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.820	0.901	14.598	-0.520	-0.520	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.769	0.870	14.318	-0.712	-0.712	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.083	0.047	12.714	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.021	0.037	15.098	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.006	-0.006	18.324	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.009	-0.011	15.062	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.061	0.021	17.715	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.020	0.000	19.331	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.063	-0.033	22.030	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.013	0.021	19.042	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.025	0.004	22.590	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.948	0.979	24.653	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	59	TRP	0	-0.038	-0.020	24.814	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.030	-0.023	25.604	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.997	-0.974	27.606	0.080	0.080	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.895	-0.939	30.250	0.068	0.068	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.783	0.898	30.096	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.012	0.000	30.674	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.003	-0.007	28.501	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.012	-0.035	26.082	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.027	0.014	23.101	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.019	-0.014	20.421	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.003	0.006	17.511	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.845	-0.910	16.328	0.213	0.213	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.003	-0.016	11.548	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.114	-0.051	11.427	0.016	0.016	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.007	0.005	13.203	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.010	0.007	11.665	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.013	-0.031	12.182	0.016	0.016	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.853	0.902	12.736	0.126	0.126	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.014	0.001	11.760	0.049	0.049	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.013	-0.004	15.418	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.795	-0.855	13.420	-0.502	-0.502	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.010	0.010	15.140	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.038	-0.030	9.592	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.078	-0.041	9.921	0.089	0.089	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.007	-0.007	6.293	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.017	-0.004	7.634	0.105	0.105	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.042	0.005	8.566	0.084	0.084	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.830	-0.939	10.143	0.829	0.829	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.037	-0.026	12.084	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.020	0.013	14.912	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.006	-0.001	16.976	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.021	0.011	19.847	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.835	-0.906	22.187	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.922	0.939	25.867	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.022	0.001	28.332	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.006	-0.004	24.296	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	TRP	0	0.044	0.014	21.282	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.860	-0.934	25.507	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.072	-0.024	27.508	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.024	0.014	22.340	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.034	-0.052	26.672	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.924	-0.980	26.536	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.013	-0.002	25.987	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.876	-0.911	22.845	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.728	0.853	21.615	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.922	-0.953	21.853	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.033	0.004	19.916	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.043	-0.032	13.474	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.032	0.021	16.930	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.035	-0.005	17.519	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.013	-0.009	18.012	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.020	0.012	16.719	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.039	-0.009	15.624	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.848	0.915	18.366	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.036	-0.028	18.526	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.025	0.024	12.892	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.015	-0.028	13.750	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.740	-0.847	7.296	0.215	0.215	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.050	-0.032	10.012	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.830	0.904	8.121	-1.109	-1.109	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.024	0.009	6.651	-0.127	-0.127	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.007	-0.021	8.852	0.212	0.212	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.028	-0.015	5.016	-0.670	-0.670	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.026	0.024	3.006	-0.930	0.299	0.225	-0.448	-1.006	-0.004
122	A	123	ASP	-1	-0.814	-0.901	5.252	-0.837	-0.837	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.018	-0.035	6.764	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.788	-0.878	9.013	-0.139	-0.139	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.933	-0.950	3.164	-6.392	-4.487	0.123	-1.051	-0.977	-0.009
126	A	127	LEU	0	-0.007	-0.001	4.969	-0.317	-0.317	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.748	0.831	6.637	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.020	-0.003	7.444	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.836	0.904	4.887	0.452	0.452	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.013	0.006	7.841	0.079	0.079	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.004	0.007	11.293	0.031	0.031	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.041	-0.017	8.048	0.032	0.032	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.042	-0.011	8.732	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.020	-0.014	13.113	0.032	0.032	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.779	0.906	12.912	0.567	0.567	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.072	-0.063	13.535	0.032	0.032	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.006	0.007	16.745	0.017	0.017	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.043	0.008	14.768	0.023	0.023	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.043	-0.039	17.985	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.043	-0.031	19.045	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.055	0.043	15.059	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.061	-0.032	14.883	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.068	0.039	9.800	0.028	0.028	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.005	-0.011	12.641	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.743	-0.867	12.297	0.881	0.881	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.034	-0.032	12.756	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.055	-0.035	11.963	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.014	0.005	15.920	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.879	0.947	17.531	-0.381	-0.381	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.005	0.006	17.311	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.013	-0.007	16.431	0.051	0.051	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.839	-0.914	14.986	0.082	0.082	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.031	-0.021	16.030	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.039	0.013	13.541	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.867	0.911	17.794	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.065	0.033	20.376	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.020	-0.007	21.545	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.877	0.943	22.303	0.029	0.029	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.011	0.012	21.422	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.001	0.018	17.527	0.008	0.008	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.007	-0.012	19.548	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.861	0.930	16.703	-0.203	-0.203	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.036	-0.015	20.029	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.813	-0.912	20.675	0.222	0.222	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.010	0.002	22.435	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.023	0.002	23.026	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.935	-0.973	24.214	0.160	0.160	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.947	0.952	25.242	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.017	0.014	20.920	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.047	-0.018	24.170	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.011	-0.003	20.552	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.817	-0.856	24.265	0.047	0.047	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.026	-0.040	26.878	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.814	-0.910	23.334	0.010	0.010	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.001	0.015	21.146	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.022	-0.018	25.766	0.008	0.008	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.011	-0.011	29.495	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.016	0.022	21.346	0.009	0.009	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.024	-0.030	25.659	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.013	0.015	18.430	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.023	-0.024	23.053	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.077	0.012	19.395	0.020	0.020	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.038	0.033	21.136	0.031	0.031	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.042	-0.021	22.640	0.024	0.024	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.003	-0.001	17.194	0.019	0.019	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.006	0.033	17.536	0.118	0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)