FMO DATABASE

FMODB ID: G5451

Calculation Name: 1PGL-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PGL

Chain ID: 1

ChEMBL ID:

UniProt ID: P23009

Base Structure: X-ray

Registration Date: 2023-09-23

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1926063.353111
FMO2-HF: Nuclear repulsion	1852801.613675
FMO2-HF: Total energy	-73261.739437
FMO2-MP2: Total energy	-73472.348045

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(1:1:SER)

Summations of interaction energy for fragment #1(1:1:SER)

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.
-4.518	-3.541	5.338	-2.515	-3.8	0.008

Interaction energy analysis for fragmet #1(1:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.007

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	1	3	SER	0	0.001	0.009	3.764	-0.763	0.739	-0.015	-0.661	-0.826	0.002
4	1	4	GLN	0	0.006	-0.004	5.436	0.325	0.325	0.000	0.000	0.000	0.000
5	1	5	GLN	0	0.013	0.007	9.006	0.188	0.188	0.000	0.000	0.000	0.000
6	1	6	THR	0	-0.022	-0.021	11.426	0.080	0.080	0.000	0.000	0.000	0.000
7	1	7	VAL	0	0.006	0.021	11.219	0.082	0.082	0.000	0.000	0.000	0.000
8	1	8	TRP	0	0.024	0.025	12.583	0.008	0.008	0.000	0.000	0.000	0.000
9	1	9	ASN	0	-0.035	-0.027	14.968	0.057	0.057	0.000	0.000	0.000	0.000
10	1	10	GLN	0	0.050	0.024	17.339	0.021	0.021	0.000	0.000	0.000	0.000
11	1	11	MET	0	-0.045	0.007	20.594	0.015	0.015	0.000	0.000	0.000	0.000
12	1	12	ALA	0	0.060	0.014	22.329	0.012	0.012	0.000	0.000	0.000	0.000
13	1	13	THR	0	-0.016	-0.013	25.976	-0.011	-0.011	0.000	0.000	0.000	0.000
14	1	14	VAL	0	-0.041	-0.012	28.855	0.007	0.007	0.000	0.000	0.000	0.000
15	1	15	ARG	1	0.904	0.939	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
16	1	16	THR	0	0.015	0.005	35.056	0.006	0.006	0.000	0.000	0.000	0.000
17	1	17	PRO	0	-0.020	0.013	37.872	-0.003	-0.003	0.000	0.000	0.000	0.000
18	1	18	LEU	0	0.000	-0.012	41.147	-0.003	-0.003	0.000	0.000	0.000	0.000
19	1	19	ASN	0	-0.056	-0.029	43.352	-0.002	-0.002	0.000	0.000	0.000	0.000
20	1	20	PHE	0	0.004	0.013	43.529	0.000	0.000	0.000	0.000	0.000	0.000
21	1	21	ASP	-1	-0.772	-0.890	45.626	0.004	0.004	0.000	0.000	0.000	0.000
22	1	22	SER	0	-0.037	-0.028	47.595	0.001	0.001	0.000	0.000	0.000	0.000
23	1	23	SER	0	-0.101	-0.063	49.016	0.001	0.001	0.000	0.000	0.000	0.000
24	1	24	LYN	0	-0.019	0.017	47.032	0.000	0.000	0.000	0.000	0.000	0.000
25	1	25	GLN	0	-0.025	-0.020	44.151	0.002	0.002	0.000	0.000	0.000	0.000
26	1	26	SER	0	-0.001	-0.004	45.213	0.000	0.000	0.000	0.000	0.000	0.000
27	1	27	PHE	0	-0.013	-0.001	41.290	-0.003	-0.003	0.000	0.000	0.000	0.000
28	1	28	CYS	0	-0.057	-0.002	39.467	0.001	0.001	0.000	0.000	0.000	0.000
29	1	29	GLN	0	-0.002	-0.016	37.225	-0.002	-0.002	0.000	0.000	0.000	0.000
30	1	30	PHE	0	0.012	0.011	30.230	0.002	0.002	0.000	0.000	0.000	0.000
31	1	31	SER	0	-0.004	-0.011	31.460	0.001	0.001	0.000	0.000	0.000	0.000
32	1	32	VAL	0	0.011	0.002	25.882	0.001	0.001	0.000	0.000	0.000	0.000
33	1	33	ASP	-1	-0.737	-0.852	26.311	0.152	0.152	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.022	-0.030	21.640	0.007	0.007	0.000	0.000	0.000	0.000
35	1	35	LEU	0	-0.024	-0.007	19.632	0.020	0.020	0.000	0.000	0.000	0.000
36	1	36	GLY	0	0.015	0.015	22.510	0.020	0.020	0.000	0.000	0.000	0.000
37	1	37	GLY	0	-0.046	-0.026	24.901	0.000	0.000	0.000	0.000	0.000	0.000
38	1	38	GLY	0	0.008	0.008	25.465	-0.010	-0.010	0.000	0.000	0.000	0.000
39	1	39	ILE	0	-0.014	-0.018	28.717	-0.002	-0.002	0.000	0.000	0.000	0.000
40	1	40	SER	0	-0.025	-0.004	31.080	0.001	0.001	0.000	0.000	0.000	0.000
41	1	41	VAL	0	-0.012	-0.023	34.412	-0.004	-0.004	0.000	0.000	0.000	0.000
42	1	42	ASP	-1	-0.762	-0.869	37.185	0.030	0.030	0.000	0.000	0.000	0.000
43	1	43	LYS	1	0.886	0.944	40.642	-0.038	-0.038	0.000	0.000	0.000	0.000
44	1	44	THR	0	0.038	0.006	41.819	-0.002	-0.002	0.000	0.000	0.000	0.000
45	1	45	GLY	0	0.028	0.013	43.743	-0.004	-0.004	0.000	0.000	0.000	0.000
46	1	46	ASP	-1	-0.904	-0.940	42.474	0.026	0.026	0.000	0.000	0.000	0.000
47	1	47	TRP	0	-0.011	-0.025	35.670	-0.004	-0.004	0.000	0.000	0.000	0.000
48	1	48	ILE	0	-0.007	-0.003	35.661	0.002	0.002	0.000	0.000	0.000	0.000
49	1	49	THR	0	0.001	0.003	32.338	-0.003	-0.003	0.000	0.000	0.000	0.000
50	1	50	LEU	0	-0.024	-0.011	28.838	0.002	0.002	0.000	0.000	0.000	0.000
51	1	51	VAL	0	0.044	0.029	25.244	-0.005	-0.005	0.000	0.000	0.000	0.000
52	1	52	GLN	0	-0.013	-0.001	23.682	0.016	0.016	0.000	0.000	0.000	0.000
53	1	53	ASN	0	0.017	0.019	23.225	0.022	0.022	0.000	0.000	0.000	0.000
54	1	54	SER	0	-0.023	-0.029	19.220	0.013	0.013	0.000	0.000	0.000	0.000
55	1	55	PRO	0	0.039	-0.005	15.035	0.024	0.024	0.000	0.000	0.000	0.000
56	1	56	ILE	0	0.024	0.011	13.586	0.051	0.051	0.000	0.000	0.000	0.000
57	1	57	SER	0	0.015	0.010	16.344	0.035	0.035	0.000	0.000	0.000	0.000
58	1	58	ASN	0	-0.039	-0.023	18.923	-0.006	-0.006	0.000	0.000	0.000	0.000
59	1	59	LEU	0	0.001	0.014	12.801	0.012	0.012	0.000	0.000	0.000	0.000
60	1	60	LEU	0	0.012	0.001	16.680	0.024	0.024	0.000	0.000	0.000	0.000
61	1	61	ARG	1	0.858	0.920	18.901	-0.154	-0.154	0.000	0.000	0.000	0.000
62	1	62	VAL	0	0.002	0.011	18.945	-0.011	-0.011	0.000	0.000	0.000	0.000
63	1	63	ALA	0	-0.002	0.020	17.030	0.015	0.015	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.021	0.000	18.978	-0.020	-0.020	0.000	0.000	0.000	0.000
65	1	65	TRP	0	-0.015	-0.004	19.517	-0.035	-0.035	0.000	0.000	0.000	0.000
66	1	66	LYS	1	0.837	0.897	16.744	-0.263	-0.263	0.000	0.000	0.000	0.000
67	1	67	LYS	1	0.923	0.950	14.225	-0.792	-0.792	0.000	0.000	0.000	0.000
68	1	68	GLY	0	0.055	0.053	12.917	0.128	0.128	0.000	0.000	0.000	0.000
69	1	69	CYS	0	-0.042	-0.023	12.290	-0.093	-0.093	0.000	0.000	0.000	0.000
70	1	70	LEU	0	-0.011	0.011	12.482	0.073	0.073	0.000	0.000	0.000	0.000
71	1	71	MET	0	-0.031	-0.002	13.602	-0.025	-0.025	0.000	0.000	0.000	0.000
72	1	72	VAL	0	0.030	0.005	15.518	0.001	0.001	0.000	0.000	0.000	0.000
73	1	73	LYS	1	0.825	0.903	19.030	0.127	0.127	0.000	0.000	0.000	0.000
74	1	74	VAL	0	-0.025	-0.005	20.946	0.010	0.010	0.000	0.000	0.000	0.000
75	1	75	VAL	0	0.000	-0.013	24.033	-0.014	-0.014	0.000	0.000	0.000	0.000
76	1	76	MET	0	-0.030	0.030	26.709	0.009	0.009	0.000	0.000	0.000	0.000
77	1	77	SER	0	0.026	0.005	30.063	-0.012	-0.012	0.000	0.000	0.000	0.000
78	1	78	GLY	0	0.025	-0.011	32.430	0.007	0.007	0.000	0.000	0.000	0.000
79	1	79	ASN	0	-0.069	-0.034	36.104	-0.005	-0.005	0.000	0.000	0.000	0.000
80	1	80	ALA	0	0.013	-0.012	38.360	0.000	0.000	0.000	0.000	0.000	0.000
81	1	81	ALA	0	-0.014	0.002	40.036	-0.002	-0.002	0.000	0.000	0.000	0.000
82	1	82	VAL	0	-0.023	0.013	42.584	0.002	0.002	0.000	0.000	0.000	0.000
83	1	83	LYS	1	1.000	1.009	43.265	0.024	0.024	0.000	0.000	0.000	0.000
84	1	84	ARG	1	0.980	0.980	36.578	0.057	0.057	0.000	0.000	0.000	0.000
85	1	85	SER	0	-0.068	-0.059	43.226	0.000	0.000	0.000	0.000	0.000	0.000
86	1	86	ASP	-1	-0.859	-0.916	46.038	-0.025	-0.025	0.000	0.000	0.000	0.000
87	1	87	TRP	0	-0.052	-0.012	37.389	0.001	0.001	0.000	0.000	0.000	0.000
88	1	88	ALA	0	-0.012	-0.017	43.389	0.000	0.000	0.000	0.000	0.000	0.000
89	1	89	SER	0	-0.030	-0.012	39.718	0.003	0.003	0.000	0.000	0.000	0.000
90	1	90	LEU	0	-0.001	0.005	37.541	-0.004	-0.004	0.000	0.000	0.000	0.000
91	1	91	VAL	0	-0.006	-0.006	32.842	0.003	0.003	0.000	0.000	0.000	0.000
92	1	92	GLN	0	-0.020	-0.001	34.344	-0.001	-0.001	0.000	0.000	0.000	0.000
93	1	93	VAL	0	-0.005	-0.005	28.034	0.003	0.003	0.000	0.000	0.000	0.000
94	1	94	PHE	0	0.019	-0.003	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
95	1	95	LEU	0	-0.002	0.016	23.779	0.002	0.002	0.000	0.000	0.000	0.000
96	1	96	THR	0	0.050	0.018	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
97	1	97	ASN	0	0.029	0.029	27.306	-0.005	-0.005	0.000	0.000	0.000	0.000
98	1	98	SER	0	0.093	0.041	28.400	0.009	0.009	0.000	0.000	0.000	0.000
99	1	99	ASN	0	-0.022	-0.021	31.429	-0.013	-0.013	0.000	0.000	0.000	0.000
100	1	100	SER	0	-0.030	0.014	33.954	-0.009	-0.009	0.000	0.000	0.000	0.000
101	1	101	THR	0	0.021	-0.006	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
102	1	102	GLU	-1	-0.963	-0.983	38.497	0.067	0.067	0.000	0.000	0.000	0.000
103	1	103	HIS	0	-0.064	-0.022	32.038	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	PHE	0	0.010	-0.001	34.417	-0.005	-0.005	0.000	0.000	0.000	0.000
105	1	105	ASP	-1	-0.816	-0.884	31.613	0.058	0.058	0.000	0.000	0.000	0.000
106	1	106	ALA	0	-0.031	-0.011	26.717	-0.001	-0.001	0.000	0.000	0.000	0.000
107	1	107	CYS	0	-0.064	-0.030	26.185	-0.008	-0.008	0.000	0.000	0.000	0.000
108	1	108	ARG	1	0.853	0.900	28.802	-0.033	-0.033	0.000	0.000	0.000	0.000
109	1	109	TRP	0	0.017	0.008	24.654	-0.006	-0.006	0.000	0.000	0.000	0.000
110	1	110	THR	0	-0.026	-0.026	31.195	0.005	0.005	0.000	0.000	0.000	0.000
111	1	111	LYS	1	0.808	0.922	28.605	0.048	0.048	0.000	0.000	0.000	0.000
112	1	112	SER	0	0.062	0.015	33.403	0.004	0.004	0.000	0.000	0.000	0.000
113	1	113	GLU	-1	-0.876	-0.915	31.422	-0.050	-0.050	0.000	0.000	0.000	0.000
114	1	114	PRO	0	0.001	-0.014	35.521	0.001	0.001	0.000	0.000	0.000	0.000
115	1	115	HIS	0	-0.043	-0.022	36.056	-0.009	-0.009	0.000	0.000	0.000	0.000
116	1	116	SER	0	-0.005	-0.008	31.206	0.000	0.000	0.000	0.000	0.000	0.000
117	1	117	TRP	0	-0.012	0.009	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
118	1	118	GLU	-1	-0.787	-0.893	22.998	-0.138	-0.138	0.000	0.000	0.000	0.000
119	1	119	LEU	0	-0.028	-0.012	24.778	-0.002	-0.002	0.000	0.000	0.000	0.000
120	1	120	ILE	0	0.009	-0.002	18.374	0.002	0.002	0.000	0.000	0.000	0.000
121	1	121	PHE	0	-0.010	0.000	20.138	-0.004	-0.004	0.000	0.000	0.000	0.000
122	1	122	PRO	0	0.032	0.013	16.227	-0.001	-0.001	0.000	0.000	0.000	0.000
123	1	123	ILE	0	-0.012	0.000	17.277	-0.008	-0.008	0.000	0.000	0.000	0.000
124	1	124	GLU	-1	-0.909	-0.985	15.981	0.381	0.381	0.000	0.000	0.000	0.000
125	1	125	VAL	0	-0.032	0.002	17.106	-0.032	-0.032	0.000	0.000	0.000	0.000
126	1	126	CYS	0	0.007	0.004	18.020	0.051	0.051	0.000	0.000	0.000	0.000
127	1	127	GLY	0	0.024	-0.012	20.618	-0.027	-0.027	0.000	0.000	0.000	0.000
128	1	128	PRO	0	-0.032	-0.016	22.815	0.008	0.008	0.000	0.000	0.000	0.000
129	1	129	ASN	0	-0.086	-0.021	22.708	0.002	0.002	0.000	0.000	0.000	0.000
130	1	130	ASN	0	0.032	-0.005	20.232	-0.020	-0.020	0.000	0.000	0.000	0.000
131	1	131	GLY	0	0.049	0.033	19.448	0.043	0.043	0.000	0.000	0.000	0.000
132	1	132	PHE	0	-0.061	-0.023	15.349	0.002	0.002	0.000	0.000	0.000	0.000
133	1	133	GLU	-1	-0.824	-0.920	20.103	0.195	0.195	0.000	0.000	0.000	0.000
134	1	134	MET	0	-0.100	-0.032	21.639	0.024	0.024	0.000	0.000	0.000	0.000
135	1	135	TRP	0	-0.073	-0.053	23.894	-0.016	-0.016	0.000	0.000	0.000	0.000
136	1	136	SER	0	-0.005	-0.006	25.452	-0.009	-0.009	0.000	0.000	0.000	0.000
137	1	137	SER	0	-0.029	0.002	27.914	-0.010	-0.010	0.000	0.000	0.000	0.000
138	1	138	GLU	-1	-0.860	-0.948	29.690	0.122	0.122	0.000	0.000	0.000	0.000
139	1	139	TRP	0	-0.019	-0.008	28.193	-0.007	-0.007	0.000	0.000	0.000	0.000
140	1	140	ALA	0	-0.079	-0.016	29.448	-0.007	-0.007	0.000	0.000	0.000	0.000
141	1	141	ASN	0	-0.062	-0.046	31.379	-0.010	-0.010	0.000	0.000	0.000	0.000
142	1	142	GLN	0	0.014	0.014	25.660	0.018	0.018	0.000	0.000	0.000	0.000
143	1	143	THR	0	-0.027	-0.025	26.744	-0.018	-0.018	0.000	0.000	0.000	0.000
144	1	144	SER	0	-0.006	-0.015	24.942	0.024	0.024	0.000	0.000	0.000	0.000
145	1	145	TRP	0	-0.027	-0.029	21.292	-0.019	-0.019	0.000	0.000	0.000	0.000
146	1	146	HIS	0	-0.034	-0.018	25.058	-0.002	-0.002	0.000	0.000	0.000	0.000
147	1	147	LEU	0	-0.011	0.000	24.415	-0.006	-0.006	0.000	0.000	0.000	0.000
148	1	148	SER	0	0.016	0.011	27.708	-0.001	-0.001	0.000	0.000	0.000	0.000
149	1	149	PHE	0	0.005	-0.003	27.437	-0.007	-0.007	0.000	0.000	0.000	0.000
150	1	150	LEU	0	-0.006	0.014	33.265	0.003	0.003	0.000	0.000	0.000	0.000
151	1	151	VAL	0	-0.020	-0.028	35.282	-0.005	-0.005	0.000	0.000	0.000	0.000
152	1	152	ASP	-1	-0.790	-0.895	37.794	0.003	0.003	0.000	0.000	0.000	0.000
153	1	153	ASN	0	0.001	0.010	40.933	-0.003	-0.003	0.000	0.000	0.000	0.000
154	1	154	PRO	0	0.000	-0.013	39.609	-0.004	-0.004	0.000	0.000	0.000	0.000
155	1	155	LYS	1	0.873	0.928	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
156	1	156	GLN	0	0.006	0.020	40.698	-0.004	-0.004	0.000	0.000	0.000	0.000
157	1	157	SER	0	0.024	-0.009	35.816	-0.006	-0.006	0.000	0.000	0.000	0.000
158	1	158	THR	0	-0.040	-0.031	36.323	0.004	0.004	0.000	0.000	0.000	0.000
159	1	159	THR	0	0.000	-0.006	31.736	0.007	0.007	0.000	0.000	0.000	0.000
160	1	160	PHE	0	-0.007	-0.002	29.473	-0.006	-0.006	0.000	0.000	0.000	0.000
161	1	161	ASP	-1	-0.837	-0.879	25.481	-0.019	-0.019	0.000	0.000	0.000	0.000
162	1	162	VAL	0	0.006	-0.002	22.274	-0.008	-0.008	0.000	0.000	0.000	0.000
163	1	163	LEU	0	-0.019	-0.017	18.988	0.004	0.004	0.000	0.000	0.000	0.000
164	1	164	LEU	0	0.024	0.004	16.708	0.006	0.006	0.000	0.000	0.000	0.000
165	1	165	GLY	0	0.003	0.000	13.354	-0.042	-0.042	0.000	0.000	0.000	0.000
166	1	166	ILE	0	0.000	0.008	8.977	0.027	0.027	0.000	0.000	0.000	0.000
167	1	167	SER	0	-0.007	-0.018	8.375	-0.122	-0.122	0.000	0.000	0.000	0.000
168	1	168	GLN	0	-0.016	-0.042	2.224	-5.924	-6.515	5.354	-1.854	-2.909	0.006
169	1	169	ASN	0	0.009	0.007	5.670	0.780	0.846	-0.001	0.000	-0.065	0.000
170	1	170	PHE	0	-0.026	0.009	8.466	-0.218	-0.218	0.000	0.000	0.000	0.000
171	1	171	GLU	-1	-0.823	-0.897	9.675	1.190	1.190	0.000	0.000	0.000	0.000
172	1	172	ILE	0	-0.011	-0.022	11.927	-0.165	-0.165	0.000	0.000	0.000	0.000
173	1	173	ALA	0	0.008	0.000	14.491	0.057	0.057	0.000	0.000	0.000	0.000
174	1	174	GLY	0	0.011	0.006	17.138	-0.051	-0.051	0.000	0.000	0.000	0.000
175	1	175	ASN	0	-0.019	-0.014	19.414	0.034	0.034	0.000	0.000	0.000	0.000
176	1	176	THR	0	0.012	0.006	21.623	-0.015	-0.015	0.000	0.000	0.000	0.000
177	1	177	LEU	0	-0.033	-0.018	24.385	0.000	0.000	0.000	0.000	0.000	0.000
178	1	178	MET	0	0.023	0.016	24.995	-0.013	-0.013	0.000	0.000	0.000	0.000
179	1	179	PRO	0	0.001	0.005	27.652	-0.001	-0.001	0.000	0.000	0.000	0.000
180	1	180	ALA	0	-0.004	-0.011	28.480	0.007	0.007	0.000	0.000	0.000	0.000
181	1	181	PHE	0	-0.002	0.002	22.437	-0.008	-0.008	0.000	0.000	0.000	0.000
182	1	182	SER	0	0.001	-0.003	28.051	-0.004	-0.004	0.000	0.000	0.000	0.000
183	1	183	VAL	0	0.001	0.000	27.618	-0.001	-0.001	0.000	0.000	0.000	0.000
184	1	184	PRO	0	0.014	0.007	29.376	-0.004	-0.004	0.000	0.000	0.000	0.000
185	1	185	GLN	0	-0.003	0.008	31.968	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:1:SER)