FMO DATABASE

FMODB ID: 8969Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1926114.853422
FMO2-HF: Nuclear repulsion	1852852.599872
FMO2-HF: Total energy	-73262.253549
FMO2-MP2: Total energy	-73472.948291

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.
-4.959	-3.367	4.912	-2.609	-3.894	0.016

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 : 0.021 / q_NPA : 0.001

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	-0.011	0.002	3.143	-0.133	1.522	-0.001	-0.683	-0.972	0.002
4	1	4	GLN	0	0.006	-0.002	5.090	0.198	0.231	-0.001	-0.005	-0.026	0.000
5	1	5	GLN	0	0.039	0.019	8.580	0.237	0.237	0.000	0.000	0.000	0.000
6	1	6	THR	0	-0.012	-0.017	11.207	0.069	0.069	0.000	0.000	0.000	0.000
7	1	7	VAL	0	-0.010	0.011	11.082	0.105	0.105	0.000	0.000	0.000	0.000
8	1	8	TRP	0	0.015	0.016	12.862	0.043	0.043	0.000	0.000	0.000	0.000
9	1	9	ASN	0	-0.049	-0.033	15.003	0.059	0.059	0.000	0.000	0.000	0.000
10	1	10	GLN	0	0.055	0.030	17.327	0.025	0.025	0.000	0.000	0.000	0.000
11	1	11	MET	0	-0.055	0.000	20.414	0.015	0.015	0.000	0.000	0.000	0.000
12	1	12	ALA	0	0.051	0.011	22.225	0.011	0.011	0.000	0.000	0.000	0.000
13	1	13	THR	0	-0.025	-0.008	25.903	-0.011	-0.011	0.000	0.000	0.000	0.000
14	1	14	VAL	0	-0.022	-0.009	28.746	0.008	0.008	0.000	0.000	0.000	0.000
15	1	15	ARG	1	0.902	0.940	31.987	-0.005	-0.005	0.000	0.000	0.000	0.000
16	1	16	THR	0	-0.012	0.001	35.177	0.006	0.006	0.000	0.000	0.000	0.000
17	1	17	PRO	0	0.013	0.026	38.178	-0.003	-0.003	0.000	0.000	0.000	0.000
18	1	18	LEU	0	-0.021	-0.020	41.217	-0.003	-0.003	0.000	0.000	0.000	0.000
19	1	19	ASN	0	-0.048	-0.030	43.418	-0.002	-0.002	0.000	0.000	0.000	0.000
20	1	20	PHE	0	-0.005	0.014	43.725	0.000	0.000	0.000	0.000	0.000	0.000
21	1	21	ASP	-1	-0.783	-0.889	45.840	0.005	0.005	0.000	0.000	0.000	0.000
22	1	22	SER	0	-0.044	-0.022	47.179	0.000	0.000	0.000	0.000	0.000	0.000
23	1	23	SER	0	-0.092	-0.056	49.237	0.000	0.000	0.000	0.000	0.000	0.000
24	1	24	LYN	0	-0.040	-0.003	47.349	0.000	0.000	0.000	0.000	0.000	0.000
25	1	25	GLN	0	-0.021	-0.017	44.132	0.002	0.002	0.000	0.000	0.000	0.000
26	1	26	SER	0	-0.026	-0.029	45.080	0.000	0.000	0.000	0.000	0.000	0.000
27	1	27	PHE	0	-0.020	-0.008	41.427	-0.003	-0.003	0.000	0.000	0.000	0.000
28	1	28	CYS	0	-0.040	0.003	39.330	0.001	0.001	0.000	0.000	0.000	0.000
29	1	29	GLN	0	0.017	0.001	37.254	-0.002	-0.002	0.000	0.000	0.000	0.000
30	1	30	PHE	0	0.009	0.001	30.119	0.001	0.001	0.000	0.000	0.000	0.000
31	1	31	SER	0	-0.003	-0.004	31.383	0.002	0.002	0.000	0.000	0.000	0.000
32	1	32	VAL	0	0.018	0.001	25.988	-0.001	-0.001	0.000	0.000	0.000	0.000
33	1	33	ASP	-1	-0.744	-0.828	26.170	0.161	0.161	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.007	-0.026	21.368	0.005	0.005	0.000	0.000	0.000	0.000
35	1	35	LEU	0	-0.036	-0.008	19.652	0.025	0.025	0.000	0.000	0.000	0.000
36	1	36	GLY	0	0.030	0.019	22.418	0.022	0.022	0.000	0.000	0.000	0.000
37	1	37	GLY	0	-0.041	-0.023	24.619	-0.002	-0.002	0.000	0.000	0.000	0.000
38	1	38	GLY	0	0.018	0.002	25.114	-0.008	-0.008	0.000	0.000	0.000	0.000
39	1	39	ILE	0	-0.015	-0.016	28.536	-0.002	-0.002	0.000	0.000	0.000	0.000
40	1	40	SER	0	-0.031	-0.007	31.137	0.002	0.002	0.000	0.000	0.000	0.000
41	1	41	VAL	0	0.001	-0.012	34.529	-0.003	-0.003	0.000	0.000	0.000	0.000
42	1	42	ASP	-1	-0.765	-0.882	37.143	0.031	0.031	0.000	0.000	0.000	0.000
43	1	43	LYS	1	0.941	0.960	40.545	-0.039	-0.039	0.000	0.000	0.000	0.000
44	1	44	THR	0	-0.019	-0.009	42.516	-0.002	-0.002	0.000	0.000	0.000	0.000
45	1	45	GLY	0	0.020	0.009	44.089	-0.004	-0.004	0.000	0.000	0.000	0.000
46	1	46	ASP	-1	-0.895	-0.937	42.616	0.029	0.029	0.000	0.000	0.000	0.000
47	1	47	TRP	0	-0.034	-0.035	35.681	-0.004	-0.004	0.000	0.000	0.000	0.000
48	1	48	ILE	0	-0.011	0.002	35.317	0.001	0.001	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.022	-0.012	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
50	1	50	LEU	0	-0.030	-0.011	28.443	0.002	0.002	0.000	0.000	0.000	0.000
51	1	51	VAL	0	0.053	0.027	25.345	-0.003	-0.003	0.000	0.000	0.000	0.000
52	1	52	GLN	0	0.002	-0.006	23.726	0.017	0.017	0.000	0.000	0.000	0.000
53	1	53	ASN	0	0.024	0.022	23.326	0.020	0.020	0.000	0.000	0.000	0.000
54	1	54	SER	0	-0.016	-0.021	18.929	0.015	0.015	0.000	0.000	0.000	0.000
55	1	55	PRO	0	0.017	-0.007	15.024	0.024	0.024	0.000	0.000	0.000	0.000
56	1	56	ILE	0	0.034	0.021	13.641	0.049	0.049	0.000	0.000	0.000	0.000
57	1	57	SER	0	0.032	0.021	16.317	0.032	0.032	0.000	0.000	0.000	0.000
58	1	58	ASN	0	-0.044	-0.030	18.933	-0.007	-0.007	0.000	0.000	0.000	0.000
59	1	59	LEU	0	0.016	0.015	12.896	0.009	0.009	0.000	0.000	0.000	0.000
60	1	60	LEU	0	0.003	-0.002	16.459	0.022	0.022	0.000	0.000	0.000	0.000
61	1	61	ARG	1	0.832	0.923	18.971	-0.162	-0.162	0.000	0.000	0.000	0.000
62	1	62	VAL	0	-0.008	0.003	19.209	-0.014	-0.014	0.000	0.000	0.000	0.000
63	1	63	ALA	0	0.015	0.017	17.098	0.008	0.008	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.037	-0.007	19.149	-0.025	-0.025	0.000	0.000	0.000	0.000
65	1	65	TRP	0	-0.008	-0.013	19.860	-0.030	-0.030	0.000	0.000	0.000	0.000
66	1	66	LYS	1	0.823	0.891	16.997	-0.261	-0.261	0.000	0.000	0.000	0.000
67	1	67	LYS	1	0.879	0.930	14.700	-0.727	-0.727	0.000	0.000	0.000	0.000
68	1	68	GLY	0	0.048	0.050	13.101	0.100	0.100	0.000	0.000	0.000	0.000
69	1	69	CYS	0	-0.060	-0.057	12.047	-0.121	-0.121	0.000	0.000	0.000	0.000
70	1	70	LEU	0	-0.036	0.000	12.491	0.091	0.091	0.000	0.000	0.000	0.000
71	1	71	MET	0	-0.036	-0.002	13.333	-0.035	-0.035	0.000	0.000	0.000	0.000
72	1	72	VAL	0	0.034	0.009	15.194	0.006	0.006	0.000	0.000	0.000	0.000
73	1	73	LYS	1	0.806	0.886	18.751	0.103	0.103	0.000	0.000	0.000	0.000
74	1	74	VAL	0	-0.006	0.002	20.790	0.015	0.015	0.000	0.000	0.000	0.000
75	1	75	VAL	0	-0.019	-0.017	24.168	-0.015	-0.015	0.000	0.000	0.000	0.000
76	1	76	MET	0	-0.034	0.022	26.776	0.010	0.010	0.000	0.000	0.000	0.000
77	1	77	SER	0	0.024	-0.003	30.163	-0.012	-0.012	0.000	0.000	0.000	0.000
78	1	78	GLY	0	0.046	0.013	32.613	0.007	0.007	0.000	0.000	0.000	0.000
79	1	79	ASN	0	-0.065	-0.038	36.238	-0.006	-0.006	0.000	0.000	0.000	0.000
80	1	80	ALA	0	0.016	-0.008	38.425	0.000	0.000	0.000	0.000	0.000	0.000
81	1	81	ALA	0	-0.022	0.004	40.134	-0.002	-0.002	0.000	0.000	0.000	0.000
82	1	82	VAL	0	-0.023	0.010	42.323	0.001	0.001	0.000	0.000	0.000	0.000
83	1	83	LYS	1	0.887	0.932	43.144	0.021	0.021	0.000	0.000	0.000	0.000
84	1	84	ARG	1	0.904	0.935	36.675	0.052	0.052	0.000	0.000	0.000	0.000
85	1	85	SER	0	-0.039	-0.041	43.226	0.000	0.000	0.000	0.000	0.000	0.000
86	1	86	ASP	-1	-0.794	-0.859	45.794	-0.022	-0.022	0.000	0.000	0.000	0.000
87	1	87	TRP	0	-0.018	0.001	37.370	0.001	0.001	0.000	0.000	0.000	0.000
88	1	88	ALA	0	-0.009	-0.008	43.373	0.000	0.000	0.000	0.000	0.000	0.000
89	1	89	SER	0	-0.016	-0.002	39.834	0.002	0.002	0.000	0.000	0.000	0.000
90	1	90	LEU	0	0.004	0.005	37.766	-0.004	-0.004	0.000	0.000	0.000	0.000
91	1	91	VAL	0	-0.004	-0.003	33.022	0.003	0.003	0.000	0.000	0.000	0.000
92	1	92	GLN	0	-0.025	-0.005	34.225	0.000	0.000	0.000	0.000	0.000	0.000
93	1	93	VAL	0	0.006	0.000	28.279	0.002	0.002	0.000	0.000	0.000	0.000
94	1	94	PHE	0	0.012	-0.004	30.648	-0.004	-0.004	0.000	0.000	0.000	0.000
95	1	95	LEU	0	0.010	0.007	23.589	0.001	0.001	0.000	0.000	0.000	0.000
96	1	96	THR	0	0.063	0.024	27.949	0.005	0.005	0.000	0.000	0.000	0.000
97	1	97	ASN	0	0.034	0.021	27.347	-0.005	-0.005	0.000	0.000	0.000	0.000
98	1	98	SER	0	0.072	0.051	28.517	0.010	0.010	0.000	0.000	0.000	0.000
99	1	99	ASN	0	-0.031	-0.032	31.565	-0.013	-0.013	0.000	0.000	0.000	0.000
100	1	100	SER	0	-0.043	-0.024	34.160	-0.008	-0.008	0.000	0.000	0.000	0.000
101	1	101	THR	0	-0.005	-0.022	36.321	0.000	0.000	0.000	0.000	0.000	0.000
102	1	102	GLU	-1	-0.907	-0.921	38.446	0.071	0.071	0.000	0.000	0.000	0.000
103	1	103	HIS	0	-0.069	-0.036	31.950	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	PHE	0	0.008	-0.002	34.251	-0.005	-0.005	0.000	0.000	0.000	0.000
105	1	105	ASP	-1	-0.818	-0.882	31.130	0.067	0.067	0.000	0.000	0.000	0.000
106	1	106	ALA	0	-0.003	0.007	26.662	-0.003	-0.003	0.000	0.000	0.000	0.000
107	1	107	CYS	0	-0.072	-0.031	26.166	-0.007	-0.007	0.000	0.000	0.000	0.000
108	1	108	ARG	1	0.840	0.898	28.598	-0.039	-0.039	0.000	0.000	0.000	0.000
109	1	109	TRP	0	0.032	0.019	24.629	-0.006	-0.006	0.000	0.000	0.000	0.000
110	1	110	THR	0	-0.039	-0.036	31.327	0.005	0.005	0.000	0.000	0.000	0.000
111	1	111	LYS	1	0.808	0.920	28.627	0.038	0.038	0.000	0.000	0.000	0.000
112	1	112	SER	0	0.055	0.010	33.523	0.005	0.005	0.000	0.000	0.000	0.000
113	1	113	GLU	-1	-0.856	-0.913	31.445	-0.042	-0.042	0.000	0.000	0.000	0.000
114	1	114	PRO	0	0.007	-0.004	35.600	0.000	0.000	0.000	0.000	0.000	0.000
115	1	115	HIS	0	-0.030	-0.016	36.241	-0.009	-0.009	0.000	0.000	0.000	0.000
116	1	116	SER	0	-0.001	-0.010	31.333	0.000	0.000	0.000	0.000	0.000	0.000
117	1	117	TRP	0	0.007	0.020	27.651	-0.004	-0.004	0.000	0.000	0.000	0.000
118	1	118	GLU	-1	-0.781	-0.890	22.822	-0.123	-0.123	0.000	0.000	0.000	0.000
119	1	119	LEU	0	-0.009	0.000	24.572	0.000	0.000	0.000	0.000	0.000	0.000
120	1	120	ILE	0	0.000	-0.003	18.334	0.000	0.000	0.000	0.000	0.000	0.000
121	1	121	PHE	0	0.002	-0.002	19.918	-0.005	-0.005	0.000	0.000	0.000	0.000
122	1	122	PRO	0	0.036	0.013	16.015	0.002	0.002	0.000	0.000	0.000	0.000
123	1	123	ILE	0	-0.019	-0.005	17.153	-0.015	-0.015	0.000	0.000	0.000	0.000
124	1	124	GLU	-1	-0.808	-0.911	14.940	0.484	0.484	0.000	0.000	0.000	0.000
125	1	125	VAL	0	-0.016	0.017	17.091	-0.042	-0.042	0.000	0.000	0.000	0.000
126	1	126	CYS	0	0.002	-0.013	18.013	0.054	0.054	0.000	0.000	0.000	0.000
127	1	127	GLY	0	0.001	0.004	20.636	-0.033	-0.033	0.000	0.000	0.000	0.000
128	1	128	PRO	0	-0.010	-0.013	23.074	0.016	0.016	0.000	0.000	0.000	0.000
129	1	129	ASN	0	-0.103	-0.023	22.612	0.005	0.005	0.000	0.000	0.000	0.000
130	1	130	ASN	0	0.035	-0.010	20.177	-0.013	-0.013	0.000	0.000	0.000	0.000
131	1	131	GLY	0	0.025	0.023	19.126	0.051	0.051	0.000	0.000	0.000	0.000
132	1	132	PHE	0	-0.020	-0.008	15.505	-0.009	-0.009	0.000	0.000	0.000	0.000
133	1	133	GLU	-1	-0.819	-0.907	20.024	0.197	0.197	0.000	0.000	0.000	0.000
134	1	134	MET	0	-0.079	-0.027	21.652	0.031	0.031	0.000	0.000	0.000	0.000
135	1	135	TRP	0	-0.072	-0.061	24.037	-0.017	-0.017	0.000	0.000	0.000	0.000
136	1	136	SER	0	-0.017	-0.016	25.598	-0.009	-0.009	0.000	0.000	0.000	0.000
137	1	137	SER	0	-0.021	0.010	28.173	-0.010	-0.010	0.000	0.000	0.000	0.000
138	1	138	GLU	-1	-0.883	-0.962	29.915	0.126	0.126	0.000	0.000	0.000	0.000
139	1	139	TRP	0	-0.057	-0.016	28.578	-0.007	-0.007	0.000	0.000	0.000	0.000
140	1	140	ALA	0	-0.014	-0.008	29.490	-0.003	-0.003	0.000	0.000	0.000	0.000
141	1	141	ASN	0	-0.086	-0.051	31.355	-0.007	-0.007	0.000	0.000	0.000	0.000
142	1	142	GLN	0	0.023	0.026	25.776	0.017	0.017	0.000	0.000	0.000	0.000
143	1	143	THR	0	-0.040	-0.039	27.226	-0.016	-0.016	0.000	0.000	0.000	0.000
144	1	144	SER	0	0.000	-0.030	25.101	0.023	0.023	0.000	0.000	0.000	0.000
145	1	145	TRP	0	-0.020	-0.022	21.226	-0.020	-0.020	0.000	0.000	0.000	0.000
146	1	146	HIS	0	-0.027	-0.016	25.105	-0.003	-0.003	0.000	0.000	0.000	0.000
147	1	147	LEU	0	-0.014	0.015	24.206	-0.010	-0.010	0.000	0.000	0.000	0.000
148	1	148	SER	0	0.007	0.001	27.488	-0.002	-0.002	0.000	0.000	0.000	0.000
149	1	149	PHE	0	-0.012	-0.009	27.750	-0.007	-0.007	0.000	0.000	0.000	0.000
150	1	150	LEU	0	-0.010	0.006	33.420	0.003	0.003	0.000	0.000	0.000	0.000
151	1	151	VAL	0	-0.011	-0.007	35.198	-0.004	-0.004	0.000	0.000	0.000	0.000
152	1	152	ASP	-1	-0.770	-0.887	37.798	0.006	0.006	0.000	0.000	0.000	0.000
153	1	153	ASN	0	0.010	0.004	40.790	-0.003	-0.003	0.000	0.000	0.000	0.000
154	1	154	PRO	0	0.020	0.007	39.634	-0.004	-0.004	0.000	0.000	0.000	0.000
155	1	155	LYS	1	0.852	0.919	40.150	-0.004	-0.004	0.000	0.000	0.000	0.000
156	1	156	GLN	0	-0.015	-0.004	40.836	-0.003	-0.003	0.000	0.000	0.000	0.000
157	1	157	SER	0	0.032	0.001	36.117	-0.005	-0.005	0.000	0.000	0.000	0.000
158	1	158	THR	0	-0.044	-0.020	36.596	0.004	0.004	0.000	0.000	0.000	0.000
159	1	159	THR	0	-0.004	-0.023	31.870	0.006	0.006	0.000	0.000	0.000	0.000
160	1	160	PHE	0	-0.001	0.003	29.622	-0.006	-0.006	0.000	0.000	0.000	0.000
161	1	161	ASP	-1	-0.845	-0.891	25.803	-0.012	-0.012	0.000	0.000	0.000	0.000
162	1	162	VAL	0	0.007	-0.002	22.687	-0.008	-0.008	0.000	0.000	0.000	0.000
163	1	163	LEU	0	-0.021	-0.021	19.070	0.002	0.002	0.000	0.000	0.000	0.000
164	1	164	LEU	0	0.033	0.014	16.559	0.006	0.006	0.000	0.000	0.000	0.000
165	1	165	GLY	0	0.008	0.000	13.052	-0.058	-0.058	0.000	0.000	0.000	0.000
166	1	166	ILE	0	0.003	0.013	8.698	0.024	0.024	0.000	0.000	0.000	0.000
167	1	167	SER	0	-0.012	-0.029	8.097	-0.130	-0.130	0.000	0.000	0.000	0.000
168	1	168	GLN	0	-0.004	-0.030	2.140	-6.608	-6.759	4.915	-1.921	-2.842	0.014
169	1	169	ASN	0	-0.017	0.009	5.717	0.436	0.491	-0.001	0.000	-0.054	0.000
170	1	170	PHE	0	-0.033	-0.003	8.982	-0.243	-0.243	0.000	0.000	0.000	0.000
171	1	171	GLU	-1	-0.827	-0.902	9.884	1.087	1.087	0.000	0.000	0.000	0.000
172	1	172	ILE	0	-0.012	-0.024	12.243	-0.153	-0.153	0.000	0.000	0.000	0.000
173	1	173	ALA	0	0.007	0.002	14.893	0.046	0.046	0.000	0.000	0.000	0.000
174	1	174	GLY	0	0.020	0.009	17.658	-0.048	-0.048	0.000	0.000	0.000	0.000
175	1	175	ASN	0	-0.024	-0.012	19.664	0.039	0.039	0.000	0.000	0.000	0.000
176	1	176	THR	0	0.012	0.003	21.871	-0.016	-0.016	0.000	0.000	0.000	0.000
177	1	177	LEU	0	-0.026	-0.009	24.735	0.001	0.001	0.000	0.000	0.000	0.000
178	1	178	MET	0	0.019	0.012	25.226	-0.012	-0.012	0.000	0.000	0.000	0.000
179	1	179	PRO	0	-0.014	-0.003	28.050	-0.002	-0.002	0.000	0.000	0.000	0.000
180	1	180	ALA	0	0.002	-0.007	28.455	0.007	0.007	0.000	0.000	0.000	0.000
181	1	181	PHE	0	-0.003	-0.003	22.411	-0.011	-0.011	0.000	0.000	0.000	0.000
182	1	182	SER	0	0.009	0.011	27.945	-0.005	-0.005	0.000	0.000	0.000	0.000
183	1	183	VAL	0	0.003	-0.001	28.007	0.002	0.002	0.000	0.000	0.000	0.000
184	1	184	PRO	0	0.006	0.005	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
185	1	185	GLN	0	-0.004	0.009	32.405	0.000	0.000	0.000	0.000	0.000	0.000

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