FMO DATABASE

FMODB ID: N23LQ

Calculation Name: 1LGV-B-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1LGV

Chain ID: B

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	-2042711.021748
FMO2-HF: Nuclear repulsion	1964139.980934
FMO2-HF: Total energy	-78571.040815
FMO2-MP2: Total energy	-78801.403266

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(B:1:PCA)

Summations of interaction energy for fragment #1(B: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.
-0.157	1.898	-0.014	-1.069	-0.972	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.019

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	B	3	ALA	0	0.002	0.003	3.868	1.038	2.735	-0.018	-0.947	-0.732	0.003
4	B	4	LEU	0	0.001	0.012	6.589	0.945	0.945	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.014	0.019	3.954	-1.351	-0.993	0.004	-0.122	-0.240	0.000
6	B	6	GLN	0	0.038	-0.010	5.946	0.175	0.175	0.000	0.000	0.000	0.000
7	B	7	PRO	0	-0.007	0.019	7.766	-0.100	-0.100	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.081	0.049	9.259	-0.167	-0.167	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.017	-0.009	10.604	-0.115	-0.115	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.040	-0.014	14.315	0.110	0.110	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.022	-0.034	17.055	-0.049	-0.049	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.010	0.014	20.886	0.040	0.040	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.001	-0.003	24.103	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.032	0.004	27.857	0.006	0.006	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.033	-0.007	30.177	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.000	0.016	27.246	0.007	0.007	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.014	-0.003	26.190	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.018	-0.002	19.877	0.023	0.023	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.021	0.014	18.080	-0.046	-0.046	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.020	0.037	14.085	0.061	0.061	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.006	-0.001	13.650	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.063	-0.014	10.354	0.026	0.026	0.000	0.000	0.000	0.000
23	B	23	THR	0	-0.023	-0.007	7.031	0.121	0.121	0.000	0.000	0.000	0.000
24	B	24	GLY	0	0.063	0.029	8.019	0.122	0.122	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.031	0.017	8.970	-0.294	-0.294	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.080	-0.047	12.123	-0.118	-0.118	0.000	0.000	0.000	0.000
27	B	27	SER	0	-0.067	-0.023	8.855	-0.036	-0.036	0.000	0.000	0.000	0.000
28	B	28	ILE	0	-0.008	0.009	10.178	-0.133	-0.133	0.000	0.000	0.000	0.000
29	B	29	VAL	0	0.052	0.019	12.210	0.114	0.114	0.000	0.000	0.000	0.000
30	B	30	GLY	0	0.021	0.015	15.424	-0.045	-0.045	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.012	-0.011	14.857	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.002	-0.006	16.995	0.024	0.024	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.015	0.000	19.129	0.035	0.035	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.009	0.018	19.597	0.010	0.010	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.001	-0.011	15.979	-0.046	-0.046	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.026	-0.017	17.496	0.031	0.031	0.000	0.000	0.000	0.000
37	B	37	TRP	0	-0.022	0.012	13.751	-0.049	-0.049	0.000	0.000	0.000	0.000
38	B	38	TYR	0	0.026	0.008	17.638	0.006	0.006	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.047	0.023	18.386	0.009	0.009	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.025	-0.028	18.476	-0.045	-0.045	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.065	0.037	20.882	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.026	0.001	22.704	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.006	0.001	23.495	0.021	0.021	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.854	0.942	24.625	0.136	0.136	0.000	0.000	0.000	0.000
45	B	45	ALA	0	0.050	0.028	22.999	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.018	-0.015	19.139	0.032	0.032	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.905	0.972	21.462	0.089	0.089	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.011	0.000	21.731	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.051	-0.028	21.290	0.019	0.019	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.010	-0.026	21.459	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	TYR	0	0.043	0.013	21.754	-0.029	-0.029	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.832	-0.914	22.822	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	53	VAL	0	-0.048	-0.001	19.922	0.038	0.038	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.013	-0.023	21.783	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.850	0.953	24.753	0.010	0.010	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.933	0.958	25.756	-0.032	-0.032	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.005	0.006	26.304	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	SER	0	0.026	0.000	29.391	0.012	0.012	0.000	0.000	0.000	0.000
59	B	59	GLY	0	0.009	0.015	32.103	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.068	-0.020	26.269	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.014	0.012	29.617	0.011	0.011	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.858	-0.951	28.901	0.038	0.038	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.763	0.869	27.564	-0.025	-0.025	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.054	-0.014	23.394	0.016	0.016	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.002	-0.008	24.241	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.035	0.019	21.356	0.010	0.010	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.013	-0.019	20.346	0.013	0.013	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.900	0.941	16.415	-0.197	-0.197	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.007	0.005	17.453	-0.035	-0.035	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.081	0.043	16.453	0.097	0.097	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.035	0.014	9.266	-0.355	-0.355	0.000	0.000	0.000	0.000
72	B	72	SER	0	0.033	0.012	11.782	0.213	0.213	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.008	-0.001	13.579	-0.142	-0.142	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.013	-0.035	14.861	0.130	0.130	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.003	0.018	17.274	-0.061	-0.061	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.031	-0.024	19.336	0.032	0.032	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.006	0.000	20.794	-0.032	-0.032	0.000	0.000	0.000	0.000
78	B	78	SER	0	0.007	-0.006	24.172	0.022	0.022	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.048	0.024	27.628	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.075	-0.022	24.136	-0.014	-0.014	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.043	0.020	28.041	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	ALA	0	0.046	0.020	27.786	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.867	-0.945	27.588	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.770	-0.848	24.402	0.006	0.006	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.798	-0.861	22.811	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.059	-0.035	21.293	-0.025	-0.025	0.000	0.000	0.000	0.000
87	B	87	ASP	-1	-0.802	-0.867	16.226	-0.249	-0.249	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.026	-0.043	16.003	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	TYR	0	-0.006	0.013	12.415	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	91	SER	0	-0.003	-0.024	12.968	-0.161	-0.161	0.000	0.000	0.000	0.000
91	B	92	SER	0	-0.014	-0.033	13.578	0.185	0.185	0.000	0.000	0.000	0.000
92	B	93	TYR	0	-0.026	0.010	15.383	-0.108	-0.108	0.000	0.000	0.000	0.000
93	B	94	ASP	-1	-0.744	-0.830	13.742	-0.740	-0.740	0.000	0.000	0.000	0.000
94	B	95	GLY	0	0.007	0.009	15.798	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	96	SER	0	-0.116	-0.083	14.040	-0.023	-0.023	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.004	-0.031	15.000	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	98	THR	0	-0.061	-0.019	17.033	0.043	0.043	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.009	0.008	16.711	0.052	0.052	0.000	0.000	0.000	0.000
99	B	100	VAL	0	-0.039	-0.026	16.162	0.036	0.036	0.000	0.000	0.000	0.000
100	B	101	VAL	0	0.005	0.016	10.943	-0.109	-0.109	0.000	0.000	0.000	0.000
101	B	102	PHE	0	0.033	-0.018	11.168	0.251	0.251	0.000	0.000	0.000	0.000
102	B	103	GLY	0	0.004	0.004	8.259	-0.327	-0.327	0.000	0.000	0.000	0.000
103	B	104	GLY	0	-0.033	-0.028	7.232	-0.052	-0.052	0.000	0.000	0.000	0.000
104	B	105	GLY	0	0.001	0.005	8.174	0.070	0.070	0.000	0.000	0.000	0.000
105	B	106	THR	0	-0.068	-0.048	10.540	0.087	0.087	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.847	0.902	13.259	0.235	0.235	0.000	0.000	0.000	0.000
107	B	108	LEU	0	-0.032	-0.008	16.269	0.069	0.069	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.060	-0.053	19.083	-0.029	-0.029	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.035	-0.028	22.119	0.033	0.033	0.000	0.000	0.000	0.000
110	B	111	LEU	0	-0.050	-0.044	24.203	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	112	GLY	0	0.044	0.025	27.149	0.003	0.003	0.000	0.000	0.000	0.000
112	B	113	GLN	0	-0.076	-0.032	29.424	0.000	0.000	0.000	0.000	0.000	0.000
113	B	114	PRO	0	0.024	-0.002	28.980	0.008	0.008	0.000	0.000	0.000	0.000
114	B	115	LYS	1	0.831	0.916	21.520	-0.234	-0.234	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.027	-0.013	26.139	0.003	0.003	0.000	0.000	0.000	0.000
116	B	117	ALA	0	0.062	0.029	24.771	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	118	PRO	0	-0.021	-0.004	22.825	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	119	SER	0	0.001	0.000	26.063	0.012	0.012	0.000	0.000	0.000	0.000
119	B	120	VAL	0	-0.039	-0.012	24.454	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	121	THR	0	-0.030	-0.019	27.553	0.014	0.014	0.000	0.000	0.000	0.000
121	B	122	LEU	0	-0.047	-0.017	26.858	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	123	PHE	0	-0.007	0.001	29.673	0.010	0.010	0.000	0.000	0.000	0.000
123	B	124	PRO	0	0.014	0.006	31.106	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	125	PRO	0	0.029	0.016	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.028	0.025	34.404	0.008	0.008	0.000	0.000	0.000	0.000
126	B	127	SER	0	0.021	-0.008	37.851	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	128	GLU	-1	-0.913	-0.949	40.523	-0.075	-0.075	0.000	0.000	0.000	0.000
128	B	129	GLU	-1	-0.762	-0.851	32.958	-0.117	-0.117	0.000	0.000	0.000	0.000
129	B	130	LEU	0	-0.019	-0.013	35.662	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	131	GLN	0	-0.029	-0.006	38.387	0.002	0.002	0.000	0.000	0.000	0.000
131	B	132	ALA	0	-0.055	-0.018	38.594	0.000	0.000	0.000	0.000	0.000	0.000
132	B	133	ASN	0	-0.071	-0.041	36.174	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.872	0.912	32.011	0.123	0.123	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.013	-0.011	32.112	0.012	0.012	0.000	0.000	0.000	0.000
135	B	136	THR	0	-0.038	-0.036	28.166	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	137	LEU	0	-0.023	0.014	27.494	0.012	0.012	0.000	0.000	0.000	0.000
137	B	138	VAL	0	0.016	-0.003	27.570	-0.017	-0.017	0.000	0.000	0.000	0.000
138	B	139	CYS	0	-0.056	-0.012	22.472	0.004	0.004	0.000	0.000	0.000	0.000
139	B	140	LEU	0	0.032	0.018	25.658	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	141	ILE	0	-0.009	-0.005	21.815	0.019	0.019	0.000	0.000	0.000	0.000
141	B	142	SER	0	0.063	0.020	25.971	-0.013	-0.013	0.000	0.000	0.000	0.000
142	B	143	ASP	-1	-0.779	-0.868	28.054	0.019	0.019	0.000	0.000	0.000	0.000
143	B	144	PHE	0	0.008	0.019	21.464	0.012	0.012	0.000	0.000	0.000	0.000
144	B	145	TYR	0	0.036	0.005	24.640	-0.018	-0.018	0.000	0.000	0.000	0.000
145	B	146	PRO	0	0.064	0.019	20.703	0.018	0.018	0.000	0.000	0.000	0.000
146	B	147	GLY	0	0.019	0.010	21.852	0.005	0.005	0.000	0.000	0.000	0.000
147	B	148	ALA	0	-0.057	-0.032	16.374	-0.044	-0.044	0.000	0.000	0.000	0.000
148	B	149	VAL	0	0.001	0.002	17.448	0.048	0.048	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.011	0.001	12.370	-0.046	-0.046	0.000	0.000	0.000	0.000
150	B	151	VAL	0	-0.012	-0.011	15.691	0.051	0.051	0.000	0.000	0.000	0.000
151	B	152	ALA	0	-0.004	0.010	15.651	-0.052	-0.052	0.000	0.000	0.000	0.000
152	B	153	TRP	0	0.032	0.000	17.471	0.035	0.035	0.000	0.000	0.000	0.000
153	B	154	LYS	1	0.814	0.895	19.771	-0.080	-0.080	0.000	0.000	0.000	0.000
154	B	155	ALA	0	0.054	0.045	22.289	0.002	0.002	0.000	0.000	0.000	0.000
155	B	156	ASP	-1	-0.760	-0.875	25.281	0.014	0.014	0.000	0.000	0.000	0.000
156	B	157	SER	0	-0.092	-0.062	23.815	0.024	0.024	0.000	0.000	0.000	0.000
157	B	158	SER	0	-0.004	0.018	21.631	0.024	0.024	0.000	0.000	0.000	0.000
158	B	159	PRO	0	-0.012	-0.015	16.928	-0.017	-0.017	0.000	0.000	0.000	0.000
159	B	160	VAL	0	-0.012	0.008	19.023	-0.022	-0.022	0.000	0.000	0.000	0.000
160	B	161	LYS	1	0.945	0.966	12.512	0.512	0.512	0.000	0.000	0.000	0.000
161	B	162	ALA	0	0.015	0.001	17.630	-0.027	-0.027	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.075	0.031	20.347	0.029	0.029	0.000	0.000	0.000	0.000
163	B	164	VAL	0	-0.076	-0.022	18.507	0.021	0.021	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.852	-0.917	19.774	-0.418	-0.418	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.077	-0.049	18.660	0.051	0.051	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.011	0.017	20.146	-0.026	-0.026	0.000	0.000	0.000	0.000
167	B	168	LYS	1	0.969	0.973	17.823	0.437	0.437	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.000	0.004	19.410	0.017	0.017	0.000	0.000	0.000	0.000
169	B	170	SER	0	0.004	0.012	22.369	-0.011	-0.011	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.893	0.946	25.848	0.073	0.073	0.000	0.000	0.000	0.000
171	B	172	GLN	0	0.010	-0.021	28.355	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	173	SER	0	0.045	0.013	31.422	0.003	0.003	0.000	0.000	0.000	0.000
173	B	174	ASN	0	-0.023	-0.020	32.408	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	175	ASN	0	-0.004	-0.021	31.221	0.004	0.004	0.000	0.000	0.000	0.000
175	B	176	LYS	1	0.833	0.958	28.228	-0.029	-0.029	0.000	0.000	0.000	0.000
176	B	177	TYR	0	-0.047	-0.009	24.450	-0.020	-0.020	0.000	0.000	0.000	0.000
177	B	178	ALA	0	-0.017	-0.008	26.309	0.016	0.016	0.000	0.000	0.000	0.000
178	B	179	ALA	0	-0.013	-0.006	22.710	-0.021	-0.021	0.000	0.000	0.000	0.000
179	B	180	SER	0	-0.004	-0.004	24.367	0.021	0.021	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.020	0.017	20.565	-0.022	-0.022	0.000	0.000	0.000	0.000
181	B	182	TYR	0	-0.001	-0.014	23.067	0.029	0.029	0.000	0.000	0.000	0.000
182	B	183	LEU	0	0.017	0.016	22.525	-0.024	-0.024	0.000	0.000	0.000	0.000
183	B	184	SER	0	-0.028	-0.018	24.866	0.016	0.016	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.044	-0.017	26.102	-0.017	-0.017	0.000	0.000	0.000	0.000
185	B	186	THR	0	0.003	-0.026	28.306	0.006	0.006	0.000	0.000	0.000	0.000
186	B	187	PRO	0	0.008	0.010	31.768	0.007	0.007	0.000	0.000	0.000	0.000
187	B	188	GLU	-1	-0.782	-0.881	33.681	-0.092	-0.092	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.053	0.045	26.236	0.004	0.004	0.000	0.000	0.000	0.000
189	B	190	TRP	0	0.013	0.017	30.770	0.009	0.009	0.000	0.000	0.000	0.000
190	B	191	LYS	1	0.932	0.948	32.150	0.060	0.060	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.064	-0.032	31.117	0.007	0.007	0.000	0.000	0.000	0.000
192	B	193	HIS	0	-0.072	-0.022	27.009	-0.008	-0.008	0.000	0.000	0.000	0.000
193	B	194	ARG	1	0.920	0.955	31.474	-0.029	-0.029	0.000	0.000	0.000	0.000
194	B	195	SER	0	-0.049	-0.044	29.803	0.006	0.006	0.000	0.000	0.000	0.000
195	B	196	TYR	0	0.004	-0.016	25.886	-0.009	-0.009	0.000	0.000	0.000	0.000
196	B	197	SER	0	-0.014	0.002	24.607	0.012	0.012	0.000	0.000	0.000	0.000
197	B	199	GLN	0	-0.018	-0.025	18.927	0.017	0.017	0.000	0.000	0.000	0.000
198	B	200	VAL	0	0.030	-0.002	19.360	-0.029	-0.029	0.000	0.000	0.000	0.000
199	B	201	THR	0	-0.032	-0.019	15.530	0.027	0.027	0.000	0.000	0.000	0.000
200	B	202	HIS	0	-0.009	-0.033	18.266	-0.024	-0.024	0.000	0.000	0.000	0.000
201	B	203	GLU	-1	-0.752	-0.860	18.933	0.245	0.245	0.000	0.000	0.000	0.000
202	B	204	GLY	0	-0.008	0.009	17.129	0.022	0.022	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.003	0.014	18.195	0.022	0.022	0.000	0.000	0.000	0.000
204	B	206	THR	0	0.012	-0.003	18.461	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	207	VAL	0	-0.026	0.003	20.509	0.007	0.007	0.000	0.000	0.000	0.000
206	B	208	GLU	-1	-0.799	-0.898	22.578	0.083	0.083	0.000	0.000	0.000	0.000
207	B	209	LYS	1	0.874	0.950	24.704	-0.049	-0.049	0.000	0.000	0.000	0.000
208	B	210	THR	0	0.045	-0.002	26.557	-0.011	-0.011	0.000	0.000	0.000	0.000
209	B	211	VAL	0	0.003	0.011	29.007	0.002	0.002	0.000	0.000	0.000	0.000
210	B	212	ALA	0	0.045	0.013	31.242	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	213	PRO	0	-0.015	-0.001	33.261	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	214	THR	0	-0.039	0.000	36.288	0.000	0.000	0.000	0.000	0.000	0.000

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