FMO DATABASE

FMODB ID: 1N3NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1924989.790542
FMO2-HF: Nuclear repulsion	1851729.188287
FMO2-HF: Total energy	-73260.602255
FMO2-MP2: Total energy	-73471.283785

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.
-5.646	-7.113	7.854	-2.652	-3.734	0.022

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 : 0.011 / 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	1	3	SER	0	-0.003	0.006	3.805	1.390	2.744	-0.016	-0.560	-0.778	0.002
4	1	4	GLN	0	0.028	0.007	6.238	-0.218	-0.218	0.000	0.000	0.000	0.000
5	1	5	GLN	0	0.008	-0.001	9.854	0.101	0.101	0.000	0.000	0.000	0.000
6	1	6	THR	0	-0.021	-0.016	12.150	0.009	0.009	0.000	0.000	0.000	0.000
7	1	7	VAL	0	0.003	0.018	12.526	-0.004	-0.004	0.000	0.000	0.000	0.000
8	1	8	TRP	0	0.028	0.031	13.289	0.060	0.060	0.000	0.000	0.000	0.000
9	1	9	ASN	0	-0.040	-0.034	15.450	-0.003	-0.003	0.000	0.000	0.000	0.000
10	1	10	GLN	0	0.026	0.013	17.866	0.005	0.005	0.000	0.000	0.000	0.000
11	1	11	MET	0	-0.036	0.025	21.104	0.006	0.006	0.000	0.000	0.000	0.000
12	1	12	ALA	0	0.068	0.015	22.721	-0.003	-0.003	0.000	0.000	0.000	0.000
13	1	13	THR	0	-0.007	0.006	26.393	0.000	0.000	0.000	0.000	0.000	0.000
14	1	14	VAL	0	-0.047	-0.015	29.348	-0.001	-0.001	0.000	0.000	0.000	0.000
15	1	15	ARG	1	0.880	0.934	32.385	-0.029	-0.029	0.000	0.000	0.000	0.000
16	1	16	THR	0	0.006	-0.003	35.576	0.001	0.001	0.000	0.000	0.000	0.000
17	1	17	PRO	0	-0.016	0.026	38.381	-0.002	-0.002	0.000	0.000	0.000	0.000
18	1	18	LEU	0	0.018	-0.014	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
19	1	19	ASN	0	-0.047	-0.012	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
20	1	20	PHE	0	0.000	0.007	44.036	0.000	0.000	0.000	0.000	0.000	0.000
21	1	21	ASP	-1	-0.830	-0.951	46.111	0.017	0.017	0.000	0.000	0.000	0.000
22	1	22	SER	0	-0.035	-0.044	48.560	0.001	0.001	0.000	0.000	0.000	0.000
23	1	23	SER	0	-0.083	-0.039	49.519	0.000	0.000	0.000	0.000	0.000	0.000
24	1	24	LYN	0	-0.003	0.061	47.116	0.000	0.000	0.000	0.000	0.000	0.000
25	1	25	GLN	0	-0.037	-0.035	44.218	0.000	0.000	0.000	0.000	0.000	0.000
26	1	26	SER	0	0.023	0.010	45.857	0.000	0.000	0.000	0.000	0.000	0.000
27	1	27	PHE	0	0.005	0.009	41.628	0.000	0.000	0.000	0.000	0.000	0.000
28	1	28	CYS	0	-0.066	-0.005	40.167	0.000	0.000	0.000	0.000	0.000	0.000
29	1	29	GLN	0	0.023	-0.007	37.610	-0.001	-0.001	0.000	0.000	0.000	0.000
30	1	30	PHE	0	0.006	0.010	30.636	0.000	0.000	0.000	0.000	0.000	0.000
31	1	31	SER	0	-0.009	0.002	31.682	0.002	0.002	0.000	0.000	0.000	0.000
32	1	32	VAL	0	0.022	0.006	26.152	-0.001	-0.001	0.000	0.000	0.000	0.000
33	1	33	ASP	-1	-0.775	-0.880	26.435	0.119	0.119	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.012	-0.028	21.862	0.005	0.005	0.000	0.000	0.000	0.000
35	1	35	LEU	0	-0.029	-0.010	19.691	0.019	0.019	0.000	0.000	0.000	0.000
36	1	36	GLY	0	0.011	0.019	22.520	0.007	0.007	0.000	0.000	0.000	0.000
37	1	37	GLY	0	-0.039	-0.023	24.891	-0.005	-0.005	0.000	0.000	0.000	0.000
38	1	38	GLY	0	0.007	0.007	25.447	-0.009	-0.009	0.000	0.000	0.000	0.000
39	1	39	ILE	0	-0.007	-0.014	28.944	0.003	0.003	0.000	0.000	0.000	0.000
40	1	40	SER	0	-0.035	-0.012	31.312	-0.004	-0.004	0.000	0.000	0.000	0.000
41	1	41	VAL	0	-0.011	-0.019	34.632	0.000	0.000	0.000	0.000	0.000	0.000
42	1	42	ASP	-1	-0.755	-0.851	37.472	0.035	0.035	0.000	0.000	0.000	0.000
43	1	43	LYS	1	0.889	0.931	40.947	-0.033	-0.033	0.000	0.000	0.000	0.000
44	1	44	THR	0	0.007	-0.013	42.286	-0.002	-0.002	0.000	0.000	0.000	0.000
45	1	45	GLY	0	0.046	0.021	44.104	-0.002	-0.002	0.000	0.000	0.000	0.000
46	1	46	ASP	-1	-0.941	-0.966	42.838	0.029	0.029	0.000	0.000	0.000	0.000
47	1	47	TRP	0	-0.017	-0.027	36.256	0.000	0.000	0.000	0.000	0.000	0.000
48	1	48	ILE	0	-0.011	-0.004	35.825	0.000	0.000	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.017	-0.011	32.658	0.000	0.000	0.000	0.000	0.000	0.000
50	1	50	LEU	0	0.009	0.006	28.939	-0.002	-0.002	0.000	0.000	0.000	0.000
51	1	51	VAL	0	0.034	0.027	25.227	0.002	0.002	0.000	0.000	0.000	0.000
52	1	52	GLN	0	0.002	0.003	23.852	0.005	0.005	0.000	0.000	0.000	0.000
53	1	53	ASN	0	0.015	0.013	23.238	0.017	0.017	0.000	0.000	0.000	0.000
54	1	54	SER	0	-0.032	-0.046	19.083	0.000	0.000	0.000	0.000	0.000	0.000
55	1	55	PRO	0	0.015	-0.015	15.096	0.007	0.007	0.000	0.000	0.000	0.000
56	1	56	ILE	0	0.027	0.012	13.912	0.016	0.016	0.000	0.000	0.000	0.000
57	1	57	SER	0	0.035	0.022	16.330	0.011	0.011	0.000	0.000	0.000	0.000
58	1	58	ASN	0	-0.024	-0.012	18.895	-0.008	-0.008	0.000	0.000	0.000	0.000
59	1	59	LEU	0	-0.010	0.009	13.054	-0.004	-0.004	0.000	0.000	0.000	0.000
60	1	60	LEU	0	-0.003	-0.009	16.768	0.005	0.005	0.000	0.000	0.000	0.000
61	1	61	ARG	1	0.849	0.918	18.887	-0.119	-0.119	0.000	0.000	0.000	0.000
62	1	62	VAL	0	0.016	0.016	18.926	-0.012	-0.012	0.000	0.000	0.000	0.000
63	1	63	ALA	0	-0.006	0.016	17.014	-0.004	-0.004	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.043	-0.014	18.973	0.000	0.000	0.000	0.000	0.000	0.000
65	1	65	TRP	0	-0.014	0.000	19.386	-0.011	-0.011	0.000	0.000	0.000	0.000
66	1	66	LYS	1	0.872	0.927	16.725	-0.181	-0.181	0.000	0.000	0.000	0.000
67	1	67	LYS	1	1.006	1.004	14.648	-0.413	-0.413	0.000	0.000	0.000	0.000
68	1	68	GLY	0	0.038	0.051	12.923	0.100	0.100	0.000	0.000	0.000	0.000
69	1	69	CYS	0	-0.038	-0.021	12.264	-0.076	-0.076	0.000	0.000	0.000	0.000
70	1	70	LEU	0	0.008	0.030	12.569	0.114	0.114	0.000	0.000	0.000	0.000
71	1	71	MET	0	-0.036	-0.005	13.882	-0.043	-0.043	0.000	0.000	0.000	0.000
72	1	72	VAL	0	0.042	0.009	15.822	0.006	0.006	0.000	0.000	0.000	0.000
73	1	73	LYS	1	0.908	0.966	19.408	-0.056	-0.056	0.000	0.000	0.000	0.000
74	1	74	VAL	0	-0.021	-0.003	21.411	0.003	0.003	0.000	0.000	0.000	0.000
75	1	75	VAL	0	0.002	-0.009	24.717	-0.006	-0.006	0.000	0.000	0.000	0.000
76	1	76	MET	0	-0.035	0.023	27.270	0.001	0.001	0.000	0.000	0.000	0.000
77	1	77	SER	0	0.022	-0.003	30.836	-0.005	-0.005	0.000	0.000	0.000	0.000
78	1	78	GLY	0	0.021	-0.013	33.057	0.002	0.002	0.000	0.000	0.000	0.000
79	1	79	ASN	0	-0.078	-0.036	36.710	-0.002	-0.002	0.000	0.000	0.000	0.000
80	1	80	ALA	0	0.025	-0.007	39.063	-0.001	-0.001	0.000	0.000	0.000	0.000
81	1	81	ALA	0	-0.018	-0.002	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
82	1	82	VAL	0	-0.018	0.016	43.148	-0.001	-0.001	0.000	0.000	0.000	0.000
83	1	83	LYS	1	1.007	1.006	43.842	-0.006	-0.006	0.000	0.000	0.000	0.000
84	1	84	ARG	1	1.019	0.995	37.710	-0.006	-0.006	0.000	0.000	0.000	0.000
85	1	85	SER	0	-0.063	-0.045	43.723	0.000	0.000	0.000	0.000	0.000	0.000
86	1	86	ASP	-1	-0.895	-0.931	46.500	0.008	0.008	0.000	0.000	0.000	0.000
87	1	87	TRP	0	-0.082	-0.033	38.151	0.000	0.000	0.000	0.000	0.000	0.000
88	1	88	ALA	0	0.006	-0.005	43.854	0.000	0.000	0.000	0.000	0.000	0.000
89	1	89	SER	0	-0.033	-0.001	40.073	0.001	0.001	0.000	0.000	0.000	0.000
90	1	90	LEU	0	-0.005	0.005	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
91	1	91	VAL	0	0.001	0.001	33.238	0.001	0.001	0.000	0.000	0.000	0.000
92	1	92	GLN	0	-0.026	-0.006	34.650	0.000	0.000	0.000	0.000	0.000	0.000
93	1	93	VAL	0	0.001	-0.004	28.354	0.002	0.002	0.000	0.000	0.000	0.000
94	1	94	PHE	0	0.025	-0.001	30.909	-0.003	-0.003	0.000	0.000	0.000	0.000
95	1	95	LEU	0	-0.008	0.011	23.833	0.004	0.004	0.000	0.000	0.000	0.000
96	1	96	THR	0	0.079	0.036	28.083	-0.003	-0.003	0.000	0.000	0.000	0.000
97	1	97	ASN	0	0.021	0.024	27.295	-0.001	-0.001	0.000	0.000	0.000	0.000
98	1	98	SER	0	0.092	0.019	28.408	0.003	0.003	0.000	0.000	0.000	0.000
99	1	99	ASN	0	0.023	0.002	31.436	-0.005	-0.005	0.000	0.000	0.000	0.000
100	1	100	SER	0	-0.048	0.011	34.017	-0.006	-0.006	0.000	0.000	0.000	0.000
101	1	101	THR	0	0.023	-0.007	36.189	0.001	0.001	0.000	0.000	0.000	0.000
102	1	102	GLU	-1	-0.987	-0.997	38.503	0.043	0.043	0.000	0.000	0.000	0.000
103	1	103	HIS	0	-0.084	-0.026	32.238	-0.002	-0.002	0.000	0.000	0.000	0.000
104	1	104	PHE	0	0.005	-0.002	34.314	-0.002	-0.002	0.000	0.000	0.000	0.000
105	1	105	ASP	-1	-0.819	-0.894	31.696	0.061	0.061	0.000	0.000	0.000	0.000
106	1	106	ALA	0	-0.031	-0.014	26.653	-0.002	-0.002	0.000	0.000	0.000	0.000
107	1	107	CYS	0	-0.057	-0.027	26.278	-0.005	-0.005	0.000	0.000	0.000	0.000
108	1	108	ARG	1	0.843	0.899	28.799	-0.045	-0.045	0.000	0.000	0.000	0.000
109	1	109	TRP	0	0.032	0.019	24.854	-0.003	-0.003	0.000	0.000	0.000	0.000
110	1	110	THR	0	-0.014	-0.021	31.346	0.000	0.000	0.000	0.000	0.000	0.000
111	1	111	LYS	1	0.866	0.962	28.827	-0.031	-0.031	0.000	0.000	0.000	0.000
112	1	112	SER	0	0.029	0.003	33.701	0.000	0.000	0.000	0.000	0.000	0.000
113	1	113	GLU	-1	-0.884	-0.936	31.973	0.019	0.019	0.000	0.000	0.000	0.000
114	1	114	PRO	0	-0.030	-0.027	35.906	0.001	0.001	0.000	0.000	0.000	0.000
115	1	115	HIS	0	-0.046	-0.019	36.546	-0.001	-0.001	0.000	0.000	0.000	0.000
116	1	116	SER	0	-0.026	-0.013	31.828	0.001	0.001	0.000	0.000	0.000	0.000
117	1	117	TRP	0	0.012	0.016	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
118	1	118	GLU	-1	-0.868	-0.949	23.838	0.028	0.028	0.000	0.000	0.000	0.000
119	1	119	LEU	0	-0.056	-0.026	25.137	-0.005	-0.005	0.000	0.000	0.000	0.000
120	1	120	ILE	0	0.017	-0.003	18.734	0.009	0.009	0.000	0.000	0.000	0.000
121	1	121	PHE	0	-0.017	-0.003	20.247	-0.011	-0.011	0.000	0.000	0.000	0.000
122	1	122	PRO	0	0.020	0.007	16.345	0.014	0.014	0.000	0.000	0.000	0.000
123	1	123	ILE	0	-0.006	0.003	17.363	-0.023	-0.023	0.000	0.000	0.000	0.000
124	1	124	GLU	-1	-0.913	-0.979	16.333	0.268	0.268	0.000	0.000	0.000	0.000
125	1	125	VAL	0	-0.046	-0.007	17.112	-0.028	-0.028	0.000	0.000	0.000	0.000
126	1	126	CYS	0	0.008	-0.004	18.025	0.034	0.034	0.000	0.000	0.000	0.000
127	1	127	GLY	0	0.023	-0.007	20.622	-0.016	-0.016	0.000	0.000	0.000	0.000
128	1	128	PRO	0	-0.031	-0.020	22.817	0.001	0.001	0.000	0.000	0.000	0.000
129	1	129	ASN	0	-0.055	-0.005	22.436	-0.012	-0.012	0.000	0.000	0.000	0.000
130	1	130	ASN	0	0.035	0.001	19.587	-0.020	-0.020	0.000	0.000	0.000	0.000
131	1	131	GLY	0	0.033	0.020	19.450	0.024	0.024	0.000	0.000	0.000	0.000
132	1	132	PHE	0	-0.070	-0.026	15.229	0.011	0.011	0.000	0.000	0.000	0.000
133	1	133	GLU	-1	-0.867	-0.947	20.084	0.133	0.133	0.000	0.000	0.000	0.000
134	1	134	MET	0	-0.072	-0.014	21.621	0.016	0.016	0.000	0.000	0.000	0.000
135	1	135	TRP	0	-0.065	-0.052	23.889	-0.010	-0.010	0.000	0.000	0.000	0.000
136	1	136	SER	0	-0.011	-0.006	25.433	-0.009	-0.009	0.000	0.000	0.000	0.000
137	1	137	SER	0	-0.024	-0.005	27.942	-0.011	-0.011	0.000	0.000	0.000	0.000
138	1	138	GLU	-1	-0.867	-0.945	29.674	0.063	0.063	0.000	0.000	0.000	0.000
139	1	139	TRP	0	-0.007	-0.007	28.355	-0.004	-0.004	0.000	0.000	0.000	0.000
140	1	140	ALA	0	-0.088	-0.024	29.511	-0.004	-0.004	0.000	0.000	0.000	0.000
141	1	141	ASN	0	-0.049	-0.038	31.379	-0.001	-0.001	0.000	0.000	0.000	0.000
142	1	142	GLN	0	0.016	0.020	25.688	0.014	0.014	0.000	0.000	0.000	0.000
143	1	143	THR	0	-0.012	0.006	26.396	-0.011	-0.011	0.000	0.000	0.000	0.000
144	1	144	SER	0	-0.008	-0.008	24.947	0.015	0.015	0.000	0.000	0.000	0.000
145	1	145	TRP	0	-0.003	-0.017	21.449	-0.011	-0.011	0.000	0.000	0.000	0.000
146	1	146	HIS	0	-0.001	-0.001	25.115	0.005	0.005	0.000	0.000	0.000	0.000
147	1	147	LEU	0	-0.014	-0.001	24.864	-0.002	-0.002	0.000	0.000	0.000	0.000
148	1	148	SER	0	0.007	-0.005	27.990	-0.002	-0.002	0.000	0.000	0.000	0.000
149	1	149	PHE	0	-0.006	-0.010	28.038	-0.001	-0.001	0.000	0.000	0.000	0.000
150	1	150	LEU	0	-0.002	0.014	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
151	1	151	VAL	0	-0.023	-0.029	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
152	1	152	ASP	-1	-0.841	-0.923	38.212	0.023	0.023	0.000	0.000	0.000	0.000
153	1	153	ASN	0	0.011	0.004	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
154	1	154	PRO	0	0.003	-0.009	40.113	0.000	0.000	0.000	0.000	0.000	0.000
155	1	155	LYS	1	0.923	0.953	40.778	-0.019	-0.019	0.000	0.000	0.000	0.000
156	1	156	GLN	0	-0.005	0.011	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
157	1	157	SER	0	0.029	-0.006	36.356	-0.001	-0.001	0.000	0.000	0.000	0.000
158	1	158	THR	0	-0.044	-0.032	37.528	0.002	0.002	0.000	0.000	0.000	0.000
159	1	159	THR	0	0.051	0.025	31.986	0.001	0.001	0.000	0.000	0.000	0.000
160	1	160	PHE	0	-0.003	-0.001	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
161	1	161	ASP	-1	-0.845	-0.900	25.931	0.049	0.049	0.000	0.000	0.000	0.000
162	1	162	VAL	0	-0.003	-0.005	22.691	0.000	0.000	0.000	0.000	0.000	0.000
163	1	163	LEU	0	-0.018	-0.018	19.543	0.003	0.003	0.000	0.000	0.000	0.000
164	1	164	LEU	0	0.025	0.004	16.977	0.003	0.003	0.000	0.000	0.000	0.000
165	1	165	GLY	0	-0.004	-0.002	13.877	-0.014	-0.014	0.000	0.000	0.000	0.000
166	1	166	ILE	0	0.003	0.009	9.126	-0.044	-0.044	0.000	0.000	0.000	0.000
167	1	167	SER	0	-0.012	-0.028	8.650	0.057	0.057	0.000	0.000	0.000	0.000
168	1	168	GLN	0	-0.031	-0.052	1.963	-7.880	-10.764	7.871	-2.092	-2.894	0.020
169	1	169	ASN	0	0.006	0.003	5.680	0.517	0.580	-0.001	0.000	-0.062	0.000
170	1	170	PHE	0	-0.041	0.004	8.471	-0.261	-0.261	0.000	0.000	0.000	0.000
171	1	171	GLU	-1	-0.891	-0.953	9.654	0.741	0.741	0.000	0.000	0.000	0.000
172	1	172	ILE	0	-0.033	-0.028	11.910	-0.112	-0.112	0.000	0.000	0.000	0.000
173	1	173	ALA	0	0.019	0.000	14.489	0.002	0.002	0.000	0.000	0.000	0.000
174	1	174	GLY	0	0.003	0.005	17.137	-0.016	-0.016	0.000	0.000	0.000	0.000
175	1	175	ASN	0	-0.011	-0.017	19.416	0.020	0.020	0.000	0.000	0.000	0.000
176	1	176	THR	0	0.020	0.014	21.628	-0.013	-0.013	0.000	0.000	0.000	0.000
177	1	177	LEU	0	-0.039	-0.021	24.386	-0.001	-0.001	0.000	0.000	0.000	0.000
178	1	178	MET	0	0.027	0.020	24.917	-0.003	-0.003	0.000	0.000	0.000	0.000
179	1	179	PRO	0	-0.015	-0.005	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
180	1	180	ALA	0	0.006	-0.005	28.482	0.004	0.004	0.000	0.000	0.000	0.000
181	1	181	PHE	0	0.007	0.006	22.847	-0.001	-0.001	0.000	0.000	0.000	0.000
182	1	182	SER	0	0.000	-0.009	28.051	-0.005	-0.005	0.000	0.000	0.000	0.000
183	1	183	VAL	0	-0.008	0.001	27.549	0.004	0.004	0.000	0.000	0.000	0.000
184	1	184	PRO	0	0.018	0.009	29.277	-0.003	-0.003	0.000	0.000	0.000	0.000
185	1	185	GLN	0	-0.005	0.006	32.156	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)