FMO DATABASE

FMODB ID: N231Q

Calculation Name: 1BJM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1BJM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2151905.305922
FMO2-HF: Nuclear repulsion	2071814.099632
FMO2-HF: Total energy	-80091.20629
FMO2-MP2: Total energy	-80324.859002

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:1:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-4.322	-1.059	1.371	-1.657	-2.976	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.008

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	3	VAL	0	0.004	0.028	2.152	-2.944	-0.245	1.372	-1.364	-2.707	0.002
4	A	4	LEU	0	0.022	0.027	4.634	0.531	0.624	-0.001	-0.016	-0.076	0.000
5	A	5	THR	0	-0.011	-0.001	7.518	0.270	0.270	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.029	-0.017	9.655	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.025	0.015	11.985	0.096	0.096	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.039	0.028	13.731	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.053	-0.056	14.669	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.003	-0.004	18.062	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.057	-0.050	20.669	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.014	-0.001	24.290	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.003	0.001	27.950	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.048	0.003	30.861	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.008	0.005	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.023	0.015	28.225	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.931	0.968	26.008	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	0.013	22.620	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.069	-0.053	21.431	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.023	0.030	15.918	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.018	0.009	17.142	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	0.002	11.446	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.001	-0.004	12.161	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.014	-0.002	10.962	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.015	-0.004	11.886	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.015	-0.001	13.634	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.022	0.004	12.381	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.043	0.017	9.598	0.074	0.074	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.009	0.002	11.975	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.053	-0.026	14.651	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.996	-0.997	16.666	-0.198	-0.198	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.010	0.019	14.625	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.017	0.000	16.879	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.064	-0.037	13.918	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.008	-0.006	14.877	0.043	0.043	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.013	-0.009	14.892	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.034	0.011	12.571	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.011	0.008	15.817	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.020	-0.033	12.472	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.074	0.038	16.143	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.017	0.007	17.205	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.000	-0.017	18.264	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.024	-0.011	17.803	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.003	-0.006	16.984	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.001	0.030	13.629	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.880	0.926	15.972	0.024	0.024	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.017	0.013	17.926	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.042	-0.021	19.068	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.017	-0.014	19.680	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.025	0.013	19.049	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.880	-0.951	19.747	-0.102	-0.102	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.761	-0.893	19.534	-0.136	-0.136	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.152	-0.088	20.744	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.022	0.028	23.655	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.903	0.950	23.697	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.007	0.014	22.848	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.006	-0.013	24.886	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.011	0.008	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.049	-0.010	23.911	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.007	-0.015	27.191	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.850	-0.938	28.162	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.768	0.846	27.020	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.017	0.008	23.126	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.004	0.006	24.859	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.019	0.000	20.691	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.005	0.009	21.200	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.857	0.930	18.104	0.170	0.170	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.008	-0.003	20.130	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.032	0.024	20.185	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.025	0.000	16.449	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.043	-0.005	15.371	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.078	0.027	15.860	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.075	-0.044	17.511	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.033	0.034	18.286	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.040	-0.033	20.287	0.019	0.019	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.024	0.023	21.445	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.030	-0.038	25.414	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.036	0.020	29.168	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.084	-0.015	25.315	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.003	-0.002	28.064	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.041	0.017	27.387	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.857	-0.935	26.382	0.034	0.034	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.789	-0.858	23.872	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.873	-0.928	22.310	0.094	0.094	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.044	-0.026	18.354	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.799	-0.871	13.969	0.238	0.238	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.039	-0.042	15.261	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.008	0.011	8.877	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.007	-0.016	10.362	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.030	0.024	10.332	0.088	0.088	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.062	-0.027	10.894	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.753	-0.877	11.610	-0.315	-0.315	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.881	-0.927	8.469	-0.649	-0.649	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.074	-0.039	9.600	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.019	-0.019	11.235	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.908	-0.950	13.280	-0.301	-0.301	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.062	-0.016	8.005	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.017	0.007	9.443	0.024	0.024	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.037	-0.022	5.708	-0.302	-0.302	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.014	-0.012	6.113	0.254	0.254	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.036	0.002	6.164	-0.267	-0.267	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.087	-0.053	6.726	0.191	0.191	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.007	0.010	7.644	0.098	0.098	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.069	-0.049	10.986	0.040	0.040	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.832	0.901	14.666	-0.277	-0.277	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.030	-0.002	17.304	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.092	-0.061	20.659	0.014	0.014	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.039	0.017	23.782	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.076	-0.051	27.143	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.034	0.027	29.350	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.077	-0.047	28.733	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.036	0.004	30.448	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.831	0.910	23.790	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.008	0.009	26.782	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.024	0.002	24.827	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.011	0.017	21.379	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.008	-0.009	24.473	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.040	-0.017	21.746	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.020	-0.002	24.189	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.049	-0.017	21.509	0.018	0.018	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.018	-0.007	24.407	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.001	0.006	24.579	0.017	0.017	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.023	0.019	24.926	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.022	-0.024	27.285	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.010	-0.017	31.036	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.813	-0.899	33.381	0.091	0.091	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.784	-0.858	25.776	0.153	0.153	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.022	-0.010	27.821	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.040	-0.024	30.658	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.065	-0.016	31.062	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.057	-0.036	28.344	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.848	0.908	24.829	-0.140	-0.140	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.024	0.008	23.881	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.061	-0.054	21.161	0.020	0.020	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.002	0.026	19.703	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.003	-0.005	20.664	0.029	0.029	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.021	-0.006	17.630	0.023	0.023	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.017	0.014	20.852	0.027	0.027	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.016	0.004	18.449	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.030	-0.019	22.822	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.807	-0.875	25.713	0.142	0.142	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.005	0.012	20.716	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.037	0.006	24.776	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.074	0.025	21.734	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.007	0.001	21.936	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.007	-0.008	16.723	0.018	0.018	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.030	-0.007	16.488	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.015	0.012	10.650	0.080	0.080	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.028	-0.002	12.373	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.015	0.017	11.891	0.167	0.167	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.039	0.004	12.978	-0.139	-0.139	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.795	0.881	13.597	-0.245	-0.245	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.051	0.029	16.115	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.761	-0.869	18.432	0.107	0.107	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.022	-0.004	18.853	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.001	0.008	15.237	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.027	-0.017	10.431	0.029	0.029	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.008	-0.003	11.643	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.864	0.918	3.863	-1.067	-0.596	0.000	-0.277	-0.193	0.001
160	A	161	ALA	0	0.008	0.008	7.963	0.179	0.179	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.048	0.018	10.455	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.038	-0.011	10.560	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.853	-0.925	11.989	0.657	0.657	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.062	-0.025	13.101	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.012	0.025	14.499	0.019	0.019	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.979	0.971	15.840	-0.244	-0.244	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.011	-0.007	17.033	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.024	-0.004	20.146	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.864	0.939	23.621	-0.112	-0.112	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.024	0.012	25.969	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.039	0.011	29.750	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.013	0.012	30.812	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	ASN	0	0.017	-0.006	31.325	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.852	0.967	27.825	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.005	-0.003	23.071	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.010	-0.006	23.920	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.009	-0.010	19.007	0.006	0.006	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.012	0.000	19.799	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.013	0.009	15.196	0.037	0.037	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.000	-0.007	16.780	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.020	0.015	14.991	0.061	0.061	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.009	0.000	17.254	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.013	-0.007	18.113	0.011	0.011	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.027	-0.037	20.738	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.020	-0.004	23.846	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.824	-0.892	25.603	0.096	0.096	0.000	0.000	0.000	0.000
187	A	188	GLN	0	0.029	0.033	19.774	0.012	0.012	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.002	0.011	22.557	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.821	0.884	24.030	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.051	-0.028	24.203	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.016	0.011	19.386	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.870	0.916	24.113	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.100	-0.067	23.618	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.053	0.017	18.102	0.013	0.013	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.059	-0.054	19.260	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.040	-0.026	16.091	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.018	0.001	16.314	0.065	0.065	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.014	-0.015	15.246	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	201	HIS	1	0.802	0.871	17.060	-0.180	-0.180	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.744	-0.804	18.506	0.114	0.114	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.050	0.025	19.964	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.026	-0.013	21.885	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.048	0.017	18.148	0.036	0.036	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.027	0.000	20.358	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.758	-0.832	19.583	0.262	0.262	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.830	0.918	21.822	-0.187	-0.187	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.064	0.007	22.177	0.027	0.027	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.019	0.005	23.481	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.064	0.022	24.994	0.004	0.004	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.042	0.037	25.866	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.037	-0.019	28.463	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.785	-0.894	30.617	0.085	0.085	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.009	0.004	32.588	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.066	-0.025	31.816	-0.004	-0.004	0.000	0.000	0.000	0.000

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