FMO DATABASE

FMODB ID: R5218

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2014505.19151
FMO2-HF: Nuclear repulsion	1943625.602031
FMO2-HF: Total energy	-70879.589479
FMO2-MP2: Total energy	-71092.02689

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.
-14.918	-4.516	4.117	-4.964	-9.552	-0.026

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 : 0.030 / 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	4	VAL	0	0.001	0.000	3.568	-0.708	1.035	0.027	-0.761	-1.009	0.001
4	A	5	LEU	0	-0.033	-0.016	5.005	0.471	0.548	-0.001	-0.007	-0.069	0.000
5	A	6	ASP	-1	-0.817	-0.903	7.958	-0.857	-0.857	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.012	-0.002	10.738	0.111	0.111	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.056	-0.020	13.650	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.843	0.888	15.690	0.298	0.298	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.013	0.012	13.862	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.001	0.026	10.087	0.058	0.058	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.013	-0.032	13.445	0.011	0.011	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.712	-0.856	14.636	-0.242	-0.242	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.840	-0.882	16.149	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.829	-0.869	14.247	-0.250	-0.250	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.038	0.022	9.560	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.810	0.887	12.787	0.097	0.097	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.974	0.983	15.698	0.114	0.114	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.040	-0.021	10.745	0.023	0.023	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.035	0.007	12.030	0.047	0.047	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.894	-0.935	13.109	0.017	0.017	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.083	-0.042	15.834	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.111	-0.046	12.205	0.024	0.024	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.064	0.019	12.574	0.045	0.045	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.015	-0.004	12.730	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.058	-0.027	7.378	0.200	0.200	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.031	0.036	4.994	-0.129	-0.008	-0.001	-0.002	-0.117	0.000
27	A	28	TRP	0	0.017	-0.009	5.903	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.780	-0.875	4.119	-1.375	-1.105	0.000	-0.039	-0.230	0.000
29	A	30	ARG	1	0.700	0.834	6.809	0.334	0.334	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.013	-0.006	6.940	0.067	0.067	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.015	-0.018	8.139	0.124	0.124	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.862	-0.910	9.576	-0.937	-0.937	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.002	0.000	11.457	0.065	0.065	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.810	0.887	8.109	1.000	1.000	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.031	0.016	7.012	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.020	-0.010	2.397	-2.206	-0.726	1.057	-0.666	-1.871	0.000
37	A	38	VAL	0	0.023	0.019	2.483	-0.191	0.509	0.660	-0.299	-1.060	-0.003
38	A	39	SER	0	0.030	0.004	2.690	-2.556	0.420	1.632	-2.009	-2.598	-0.023
39	A	40	PRO	0	-0.032	0.010	4.023	-0.722	-0.621	0.002	-0.025	-0.079	0.000
40	A	41	THR	0	0.009	-0.005	7.282	0.269	0.269	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.014	0.010	9.834	-0.187	-0.187	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.036	0.002	12.126	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.779	-0.879	14.643	0.526	0.526	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.026	0.023	9.667	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.060	0.042	12.446	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.808	0.890	14.672	-0.477	-0.477	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.714	0.843	13.988	-0.647	-0.647	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.049	0.020	12.255	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.018	0.026	14.702	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.016	0.003	18.121	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.006	-0.006	14.834	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.064	0.028	17.350	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.019	0.004	19.004	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.070	-0.040	21.672	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.020	0.014	18.703	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.015	0.006	22.251	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.954	0.971	24.212	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	59	TRP	0	-0.040	-0.028	24.726	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.003	-0.028	25.473	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.975	-0.974	27.415	0.066	0.066	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.901	-0.928	30.074	0.057	0.057	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.774	0.866	29.900	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.006	0.021	30.718	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.037	0.008	28.254	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.021	-0.033	26.156	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.028	0.022	23.196	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.023	-0.019	20.326	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.005	0.005	17.571	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.819	-0.892	16.039	0.164	0.164	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.022	0.004	11.297	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.112	-0.057	11.064	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.005	-0.001	13.147	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.017	0.001	11.625	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.018	-0.001	12.424	0.013	0.013	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.873	0.906	12.538	0.133	0.133	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.008	-0.005	11.599	0.044	0.044	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.003	-0.009	15.171	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.793	-0.860	13.164	-0.475	-0.475	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.023	0.020	15.020	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.037	-0.035	9.464	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.066	-0.034	9.667	0.090	0.090	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.018	-0.002	6.085	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.004	-0.008	7.843	0.077	0.077	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.019	0.009	9.152	0.094	0.094	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.834	-0.934	9.431	0.724	0.724	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.027	-0.019	11.730	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.005	0.007	14.638	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.004	-0.008	16.800	0.012	0.012	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.036	0.020	19.927	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.810	-0.894	22.250	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.904	0.931	25.926	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.017	0.000	28.533	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.008	-0.004	23.998	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	TRP	0	0.024	0.004	21.190	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.852	-0.931	25.367	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.060	-0.017	27.032	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.022	0.016	22.176	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.040	-0.056	26.440	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.924	-0.979	26.606	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.021	-0.002	25.912	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.886	-0.908	22.762	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.745	0.857	21.840	0.023	0.023	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.916	-0.950	21.943	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.042	-0.009	19.873	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.039	-0.038	12.931	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.045	0.037	16.643	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.055	-0.008	17.385	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.033	-0.023	18.052	0.009	0.009	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.029	0.018	16.351	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.038	-0.012	15.295	0.018	0.018	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.776	0.880	18.188	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.036	-0.029	18.283	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.007	0.015	12.788	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.015	-0.025	13.451	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.742	-0.847	6.798	0.054	0.054	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.050	-0.039	9.478	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.843	0.913	7.617	-1.055	-1.055	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.021	0.005	6.906	-0.127	-0.127	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.022	-0.024	8.714	0.148	0.148	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.046	-0.019	5.422	-0.731	-0.731	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.065	0.034	3.089	-2.652	-0.519	0.729	-0.843	-2.019	0.001
122	A	123	ASP	-1	-0.796	-0.892	5.313	-0.859	-0.859	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.024	-0.030	6.240	0.014	0.014	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.802	-0.865	8.478	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.933	-0.962	3.499	-3.124	-2.459	0.013	-0.307	-0.371	-0.002
126	A	127	LEU	0	-0.006	0.009	4.889	-0.308	-0.308	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.730	0.808	6.005	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.010	-0.002	7.422	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.810	0.889	4.487	0.470	0.606	-0.001	-0.006	-0.129	0.000
130	A	131	MET	0	-0.023	0.000	7.620	0.090	0.090	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.006	0.007	11.031	0.034	0.034	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.042	-0.020	7.614	0.037	0.037	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.045	-0.008	8.551	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.012	-0.012	12.499	0.034	0.034	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.769	0.891	13.046	0.514	0.514	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.051	-0.040	13.064	0.035	0.035	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.005	0.005	16.423	0.017	0.017	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.038	-0.002	14.472	0.022	0.022	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.020	-0.020	17.603	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.032	-0.026	18.810	0.010	0.010	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.057	0.036	14.947	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.052	-0.027	14.455	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.050	0.030	9.411	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.001	-0.006	12.468	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.742	-0.863	11.971	0.819	0.819	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.027	-0.020	12.592	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.077	-0.042	11.733	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.015	-0.014	15.501	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.883	0.958	17.369	-0.358	-0.358	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.024	0.016	16.833	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.016	-0.013	16.053	0.044	0.044	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.835	-0.903	14.528	0.050	0.050	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.005	0.001	15.680	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.034	0.011	13.065	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.901	0.932	17.438	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.040	0.025	19.638	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.019	-0.009	21.371	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.853	0.935	22.414	0.036	0.036	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.004	-0.002	21.371	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.006	0.023	17.062	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.025	-0.022	19.028	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.834	0.901	16.501	-0.178	-0.178	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.025	-0.015	19.500	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.784	-0.890	20.107	0.212	0.212	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.024	-0.008	22.140	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.021	0.000	23.056	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.841	-0.911	24.027	0.136	0.136	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.835	0.882	24.454	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.016	0.016	20.377	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.066	-0.039	23.892	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.028	-0.001	20.214	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.817	-0.848	24.013	0.035	0.035	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.022	-0.033	26.827	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.794	-0.895	23.222	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.004	0.007	20.958	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.012	-0.009	25.552	0.008	0.008	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.039	0.020	29.340	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.036	0.000	20.716	0.009	0.009	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.002	-0.015	25.493	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.003	0.024	18.272	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.011	-0.020	22.952	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.059	0.022	18.953	0.016	0.016	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.007	0.007	20.645	0.031	0.031	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.014	-0.014	21.992	0.022	0.022	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.011	0.013	16.409	0.023	0.023	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.001	0.021	17.280	0.102	0.102	0.000	0.000	0.000	0.000

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