FMO DATABASE

FMODB ID: L7LV9

Calculation Name: 1LGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1LGV

Chain ID: A

ChEMBL ID:

UniProt ID: Q6PJG0

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1962934.311766
FMO2-HF: Nuclear repulsion	1884362.916352
FMO2-HF: Total energy	-78571.395414
FMO2-MP2: Total energy	-78801.757341

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:PCA)

Summations of interaction energy for fragment #1(A:1:PCA)

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.
-1.081	0.703	0.01	-0.841	-0.952	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.032

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	ALA	0	0.011	0.011	3.598	-0.892	0.892	0.010	-0.841	-0.952	0.001
4	A	4	LEU	0	-0.025	-0.017	5.639	0.498	0.498	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.015	0.008	9.449	0.127	0.127	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.015	-0.021	11.428	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.012	0.018	13.276	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.083	0.045	13.319	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.029	-0.010	14.662	0.084	0.084	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.017	-0.009	18.413	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.030	-0.017	21.741	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.047	0.024	25.323	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.017	-0.008	28.691	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.003	-0.016	31.859	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.016	0.002	33.421	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.006	0.017	31.370	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.013	0.001	29.300	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.003	0.010	23.187	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.006	-0.015	23.026	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	0.009	17.188	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.027	0.020	17.698	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.015	12.696	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.034	-0.015	13.791	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.024	0.010	12.441	-0.207	-0.207	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.032	-0.006	13.106	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.007	-0.011	14.919	0.064	0.064	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.002	0.008	15.688	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.011	0.006	15.008	0.093	0.093	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.002	0.025	17.528	0.075	0.075	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.038	0.024	19.135	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.044	-0.046	21.689	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.014	0.022	17.994	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.061	0.006	20.223	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.009	0.010	18.006	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.003	16.064	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.009	-0.012	16.031	0.090	0.090	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.000	0.007	15.868	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.009	-0.024	13.962	0.085	0.085	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.046	0.018	17.432	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.012	-0.013	14.354	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.012	0.008	18.460	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.018	-0.011	19.338	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.009	0.012	19.015	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.932	0.980	19.436	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.047	0.025	17.158	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.012	-0.014	13.966	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.905	0.979	17.184	0.065	0.065	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.005	-0.002	18.680	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.061	-0.030	20.141	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.001	-0.022	20.592	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.031	0.010	19.959	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.840	-0.906	20.719	-0.293	-0.293	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.059	-0.009	20.746	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.020	-0.028	21.869	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.846	0.940	24.733	0.327	0.327	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.939	0.959	24.471	0.139	0.139	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.012	0.007	23.884	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.053	0.015	26.979	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.001	0.009	29.176	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.082	-0.028	24.918	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.003	0.000	28.116	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.837	-0.940	28.839	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.761	0.865	28.747	0.057	0.057	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.042	-0.007	23.774	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.003	-0.009	25.539	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.029	0.019	22.861	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.026	-0.023	22.406	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.912	0.941	19.480	0.542	0.542	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.012	0.001	21.878	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.055	0.028	22.019	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.028	0.013	15.606	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.015	0.001	17.093	-0.111	-0.111	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.049	0.017	17.368	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.041	-0.034	18.950	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	0.030	19.512	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.006	0.003	21.463	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.007	0.007	22.004	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.040	0.001	26.171	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.008	0.010	29.943	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.044	-0.016	26.479	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.004	-0.017	29.646	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.018	29.145	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.792	-0.882	28.507	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.766	-0.847	25.436	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.806	-0.869	23.929	0.085	0.085	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.033	-0.016	20.777	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.780	-0.866	15.503	0.265	0.265	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.055	-0.045	16.456	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.015	-0.004	10.722	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.035	0.015	11.389	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.019	-0.021	11.748	0.199	0.199	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.042	-0.012	12.193	-0.150	-0.150	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.689	-0.814	11.441	-1.421	-1.421	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.052	-0.029	13.538	0.061	0.061	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.102	-0.087	11.693	0.019	0.019	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.018	-0.036	9.210	0.009	0.009	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.028	-0.011	11.181	0.076	0.076	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.029	0.032	9.912	0.183	0.183	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.022	-0.008	10.484	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.006	0.015	6.329	-0.231	-0.231	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.037	-0.008	7.106	0.395	0.395	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.027	0.012	7.246	-0.590	-0.590	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.029	-0.018	7.699	0.098	0.098	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.020	0.002	8.660	0.407	0.407	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.054	-0.046	11.988	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.834	0.897	15.517	-0.374	-0.374	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.032	-0.004	18.210	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.025	-0.017	21.691	0.032	0.032	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.028	-0.018	24.693	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.056	0.028	27.761	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.013	-0.011	30.407	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.049	-0.032	29.971	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.023	-0.001	34.859	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.874	0.929	37.726	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.046	-0.023	38.414	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.063	0.030	39.175	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.042	-0.012	39.705	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.004	-0.003	41.279	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.010	-0.007	42.253	0.007	0.007	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.017	-0.004	44.307	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.037	-0.008	45.119	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.010	-0.007	44.723	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.005	0.000	48.656	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.033	0.016	50.245	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.011	0.013	50.764	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.053	0.000	52.765	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.889	-0.932	51.984	0.062	0.062	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.769	-0.842	48.280	0.099	0.099	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.014	-0.014	51.524	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.052	-0.031	54.625	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.042	-0.005	51.174	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.066	-0.034	52.221	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.851	0.912	45.826	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.001	-0.004	49.862	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.057	-0.064	43.917	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.013	0.020	47.106	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.015	0.000	41.826	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.074	-0.015	42.694	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.017	0.018	39.071	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.000	-0.001	38.427	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.015	-0.029	37.856	0.008	0.008	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.797	-0.876	37.768	0.067	0.067	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.020	0.023	33.802	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.023	0.012	30.547	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.080	0.030	31.910	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.019	0.002	30.707	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.038	-0.018	30.821	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.009	-0.009	32.475	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.027	-0.004	34.911	0.015	0.015	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.002	-0.010	37.516	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.003	0.010	39.979	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.046	0.002	41.928	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.777	0.888	45.894	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.057	0.033	49.591	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.785	-0.896	52.448	0.073	0.073	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.012	-0.005	53.590	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.010	0.007	52.613	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.023	-0.022	47.136	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.008	0.002	45.642	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.896	0.946	44.892	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.022	0.018	43.350	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.054	0.021	43.167	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.047	-0.015	39.704	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.857	-0.917	35.496	0.215	0.215	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.071	-0.041	35.021	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.001	0.023	32.421	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.966	0.968	25.635	-0.314	-0.314	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.000	-0.002	30.414	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.039	-0.016	28.648	0.021	0.021	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.787	0.905	27.590	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.025	0.018	29.641	0.011	0.011	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.021	-0.005	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.011	-0.005	33.328	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.027	-0.044	30.809	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.883	0.963	32.174	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.006	0.009	28.122	0.011	0.011	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.039	-0.023	33.203	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.003	0.004	33.403	0.014	0.014	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.007	-0.005	35.405	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.001	0.012	37.099	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.006	-0.015	37.426	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.003	0.006	41.629	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.010	-0.002	42.813	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.049	-0.030	45.438	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.008	-0.020	49.071	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.026	0.007	52.118	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.803	-0.885	55.098	0.082	0.082	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.001	0.005	50.332	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	TRP	0	0.040	0.030	52.978	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.940	0.954	54.469	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.101	-0.038	56.314	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.821	0.905	55.103	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.949	0.972	57.979	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.044	-0.032	55.377	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.036	0.015	49.935	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.025	-0.025	49.755	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	GLN	0	-0.015	-0.029	45.009	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.040	0.005	40.195	0.008	0.008	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.013	0.018	40.552	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	HIS	0	-0.008	-0.018	35.909	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.850	-0.921	35.811	0.102	0.102	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.002	0.008	38.919	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.025	-0.002	41.637	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.031	-0.031	43.103	0.004	0.004	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.000	0.011	44.694	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.753	-0.848	46.024	0.089	0.089	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.837	0.916	48.092	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	210	THR	0	0.036	0.000	49.719	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.013	-0.002	51.234	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.058	0.019	53.859	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.007	0.003	56.700	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.006	0.011	58.057	-0.001	-0.001	0.000	0.000	0.000	0.000

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