FMO DATABASE

FMODB ID: GYQV1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2043157.53697
FMO2-HF: Nuclear repulsion	1964588.225249
FMO2-HF: Total energy	-78569.31172
FMO2-MP2: Total energy	-78799.911555

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.
-1.41	0.755	-0.019	-1.277	-0.869	0.005

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 : -0.023 / 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	0.017	0.011	3.854	0.019	2.054	-0.018	-1.251	-0.767	0.005
4	B	4	LEU	0	-0.007	0.000	6.560	1.025	1.025	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.024	0.014	4.421	-0.947	-0.817	-0.001	-0.026	-0.102	0.000
6	B	6	GLN	0	0.005	-0.024	6.397	0.206	0.206	0.000	0.000	0.000	0.000
7	B	7	PRO	0	0.001	0.017	8.233	-0.083	-0.083	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.085	0.049	9.972	-0.195	-0.195	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.022	-0.017	11.081	-0.102	-0.102	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.015	0.008	14.704	0.104	0.104	0.000	0.000	0.000	0.000
11	B	11	SER	0	0.008	0.000	17.536	-0.052	-0.052	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.035	0.024	21.283	0.037	0.037	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.044	-0.019	24.395	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.047	0.014	28.143	0.005	0.005	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.020	-0.005	30.435	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	GLN	0	-0.009	0.000	26.867	0.011	0.011	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.025	0.011	26.024	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.021	-0.004	20.031	0.025	0.025	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.022	0.011	18.282	-0.047	-0.047	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.001	0.022	14.224	0.051	0.051	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.033	-0.048	13.984	-0.032	-0.032	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.049	-0.009	10.791	0.049	0.049	0.000	0.000	0.000	0.000
23	B	23	THR	0	-0.029	-0.016	7.641	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	24	GLY	0	0.076	0.023	8.471	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.023	0.013	9.322	-0.297	-0.297	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.053	-0.036	12.639	-0.118	-0.118	0.000	0.000	0.000	0.000
27	B	27	SER	0	-0.084	-0.041	9.001	-0.098	-0.098	0.000	0.000	0.000	0.000
28	B	28	ILE	0	0.003	0.022	10.510	-0.150	-0.150	0.000	0.000	0.000	0.000
29	B	29	VAL	0	0.063	0.020	12.417	0.125	0.125	0.000	0.000	0.000	0.000
30	B	30	GLY	0	0.009	0.004	15.553	-0.053	-0.053	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.025	0.027	15.175	0.012	0.012	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.015	0.004	17.416	0.030	0.030	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.016	-0.005	19.378	0.012	0.012	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.008	0.007	19.759	0.008	0.008	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.014	-0.016	16.584	-0.055	-0.055	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.021	-0.023	17.784	0.047	0.047	0.000	0.000	0.000	0.000
37	B	37	TRP	0	-0.029	0.001	14.225	-0.060	-0.060	0.000	0.000	0.000	0.000
38	B	38	TYR	0	0.008	-0.004	17.419	0.025	0.025	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.006	0.010	18.439	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.007	-0.010	18.013	-0.050	-0.050	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.016	0.024	20.805	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.029	0.002	22.589	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	43	GLY	0	-0.001	-0.008	23.075	0.022	0.022	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.921	0.979	24.537	0.173	0.173	0.000	0.000	0.000	0.000
45	B	45	ALA	0	0.023	0.015	23.055	-0.030	-0.030	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.003	-0.007	19.447	0.029	0.029	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.982	0.989	21.550	0.146	0.146	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.023	-0.010	21.951	0.000	0.000	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.050	-0.022	21.197	0.025	0.025	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.018	-0.013	21.552	0.016	0.016	0.000	0.000	0.000	0.000
51	B	51	TYR	0	0.053	0.023	22.066	-0.035	-0.035	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.897	-0.965	22.992	-0.072	-0.072	0.000	0.000	0.000	0.000
53	B	53	VAL	0	-0.067	0.003	20.435	0.040	0.040	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.006	-0.040	22.388	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.903	0.990	25.379	0.046	0.046	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.914	0.969	26.298	0.004	0.004	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.015	0.012	26.798	0.004	0.004	0.000	0.000	0.000	0.000
58	B	58	SER	0	0.028	-0.009	29.809	0.011	0.011	0.000	0.000	0.000	0.000
59	B	59	GLY	0	-0.009	0.002	31.924	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.070	-0.011	26.792	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.077	0.049	30.060	0.012	0.012	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.921	-0.983	29.291	0.008	0.008	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.792	0.890	28.316	0.015	0.015	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.042	-0.011	23.671	0.014	0.014	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.005	-0.006	24.527	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.028	0.025	21.672	0.013	0.013	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.016	-0.011	20.829	0.018	0.018	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.957	0.966	17.099	-0.155	-0.155	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.016	0.006	18.043	-0.016	-0.016	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.063	0.035	17.182	0.076	0.076	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.002	-0.009	9.683	-0.380	-0.380	0.000	0.000	0.000	0.000
72	B	72	SER	0	0.073	0.033	12.147	0.179	0.179	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.001	0.006	14.068	-0.087	-0.087	0.000	0.000	0.000	0.000
74	B	74	SER	0	0.015	0.013	15.381	0.086	0.086	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.022	0.035	17.754	-0.049	-0.049	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.031	-0.026	19.796	0.035	0.035	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.017	-0.013	21.536	-0.027	-0.027	0.000	0.000	0.000	0.000
78	B	78	SER	0	0.006	0.002	24.636	0.017	0.017	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.026	0.001	28.074	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.067	-0.022	24.148	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.024	0.002	28.174	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	ALA	0	0.054	0.025	27.927	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.867	-0.940	27.898	-0.053	-0.053	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.791	-0.872	24.725	-0.038	-0.038	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.890	-0.925	23.224	-0.066	-0.066	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.055	-0.034	21.533	-0.020	-0.020	0.000	0.000	0.000	0.000
87	B	87	ASP	-1	-0.896	-0.936	16.208	-0.324	-0.324	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.043	-0.063	16.352	0.002	0.002	0.000	0.000	0.000	0.000
89	B	89	TYR	0	-0.017	0.008	12.138	-0.022	-0.022	0.000	0.000	0.000	0.000
90	B	91	SER	0	-0.017	-0.010	13.070	-0.169	-0.169	0.000	0.000	0.000	0.000
91	B	92	SER	0	0.016	-0.019	13.724	0.192	0.192	0.000	0.000	0.000	0.000
92	B	93	TYR	0	-0.014	0.018	15.469	-0.136	-0.136	0.000	0.000	0.000	0.000
93	B	94	ASP	-1	-0.779	-0.891	13.002	-0.943	-0.943	0.000	0.000	0.000	0.000
94	B	95	GLY	0	-0.017	-0.018	15.617	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	96	SER	0	-0.101	-0.065	13.924	0.001	0.001	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.038	0.015	14.787	0.027	0.027	0.000	0.000	0.000	0.000
97	B	98	THR	0	-0.072	-0.018	17.307	0.048	0.048	0.000	0.000	0.000	0.000
98	B	99	SER	0	-0.006	-0.006	16.275	0.033	0.033	0.000	0.000	0.000	0.000
99	B	100	VAL	0	-0.045	-0.010	15.523	0.013	0.013	0.000	0.000	0.000	0.000
100	B	101	VAL	0	0.000	0.008	10.830	-0.116	-0.116	0.000	0.000	0.000	0.000
101	B	102	PHE	0	0.008	-0.026	11.212	0.238	0.238	0.000	0.000	0.000	0.000
102	B	103	GLY	0	0.009	0.000	8.509	-0.347	-0.347	0.000	0.000	0.000	0.000
103	B	104	GLY	0	-0.035	-0.028	7.621	-0.071	-0.071	0.000	0.000	0.000	0.000
104	B	105	GLY	0	0.005	0.010	8.388	0.072	0.072	0.000	0.000	0.000	0.000
105	B	106	THR	0	-0.084	-0.040	11.088	0.054	0.054	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.971	0.977	13.544	0.267	0.267	0.000	0.000	0.000	0.000
107	B	108	LEU	0	-0.055	-0.023	16.453	0.065	0.065	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.004	-0.010	19.250	-0.022	-0.022	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.017	-0.003	22.223	0.033	0.033	0.000	0.000	0.000	0.000
110	B	111	LEU	0	-0.073	-0.052	24.366	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	112	GLY	0	0.059	0.020	27.207	0.000	0.000	0.000	0.000	0.000	0.000
112	B	113	GLN	0	-0.064	-0.028	29.683	0.001	0.001	0.000	0.000	0.000	0.000
113	B	114	PRO	0	0.002	-0.003	29.370	0.006	0.006	0.000	0.000	0.000	0.000
114	B	115	LYS	1	0.872	0.937	22.005	-0.206	-0.206	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.028	-0.016	26.554	0.005	0.005	0.000	0.000	0.000	0.000
116	B	117	ALA	0	0.048	0.027	25.228	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	118	PRO	0	-0.034	-0.009	23.317	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	119	SER	0	0.020	0.017	26.306	0.016	0.016	0.000	0.000	0.000	0.000
119	B	120	VAL	0	-0.002	-0.013	25.058	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	121	THR	0	-0.038	-0.018	28.122	0.014	0.014	0.000	0.000	0.000	0.000
121	B	122	LEU	0	-0.034	-0.017	27.177	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	123	PHE	0	-0.017	-0.009	30.091	0.009	0.009	0.000	0.000	0.000	0.000
123	B	124	PRO	0	-0.001	0.002	31.337	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	125	PRO	0	0.045	0.023	31.930	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.018	0.019	34.254	0.007	0.007	0.000	0.000	0.000	0.000
126	B	127	SER	0	0.051	-0.001	37.617	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	GLU	-1	-0.960	-0.965	40.263	-0.076	-0.076	0.000	0.000	0.000	0.000
128	B	129	GLU	-1	-0.802	-0.899	33.100	-0.106	-0.106	0.000	0.000	0.000	0.000
129	B	130	LEU	0	-0.008	-0.008	35.502	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	131	GLN	0	-0.036	-0.003	38.302	0.000	0.000	0.000	0.000	0.000	0.000
131	B	132	ALA	0	-0.041	-0.018	38.551	0.000	0.000	0.000	0.000	0.000	0.000
132	B	133	ASN	0	-0.037	-0.029	36.237	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.916	0.943	32.257	0.113	0.113	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.019	0.004	31.578	0.011	0.011	0.000	0.000	0.000	0.000
135	B	136	THR	0	-0.043	-0.021	28.066	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	137	LEU	0	-0.033	0.009	27.599	0.013	0.013	0.000	0.000	0.000	0.000
137	B	138	VAL	0	0.013	-0.005	27.513	-0.017	-0.017	0.000	0.000	0.000	0.000
138	B	139	CYS	0	-0.080	-0.016	22.801	0.006	0.006	0.000	0.000	0.000	0.000
139	B	140	LEU	0	0.003	0.000	25.896	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	141	ILE	0	-0.014	-0.013	22.518	0.020	0.020	0.000	0.000	0.000	0.000
141	B	142	SER	0	0.018	-0.003	26.379	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	143	ASP	-1	-0.785	-0.919	28.542	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	144	PHE	0	-0.012	0.016	21.685	0.011	0.011	0.000	0.000	0.000	0.000
144	B	145	TYR	0	0.034	0.000	24.803	-0.019	-0.019	0.000	0.000	0.000	0.000
145	B	146	PRO	0	0.068	0.021	20.889	0.018	0.018	0.000	0.000	0.000	0.000
146	B	147	GLY	0	0.027	0.018	22.094	0.008	0.008	0.000	0.000	0.000	0.000
147	B	148	ALA	0	-0.063	-0.036	16.610	-0.048	-0.048	0.000	0.000	0.000	0.000
148	B	149	VAL	0	0.013	0.009	17.701	0.049	0.049	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.024	-0.002	12.820	-0.065	-0.065	0.000	0.000	0.000	0.000
150	B	151	VAL	0	0.015	0.011	15.954	0.053	0.053	0.000	0.000	0.000	0.000
151	B	152	ALA	0	0.011	0.003	16.012	-0.045	-0.045	0.000	0.000	0.000	0.000
152	B	153	TRP	0	0.032	-0.003	17.723	0.039	0.039	0.000	0.000	0.000	0.000
153	B	154	LYS	1	0.882	0.943	19.355	-0.110	-0.110	0.000	0.000	0.000	0.000
154	B	155	ALA	0	0.062	0.059	22.131	0.002	0.002	0.000	0.000	0.000	0.000
155	B	156	ASP	-1	-0.793	-0.896	25.162	0.033	0.033	0.000	0.000	0.000	0.000
156	B	157	SER	0	-0.058	-0.055	23.863	0.014	0.014	0.000	0.000	0.000	0.000
157	B	158	SER	0	-0.001	-0.003	21.361	0.038	0.038	0.000	0.000	0.000	0.000
158	B	159	PRO	0	-0.020	-0.021	16.934	-0.024	-0.024	0.000	0.000	0.000	0.000
159	B	160	VAL	0	0.010	0.022	18.851	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	161	LYS	1	0.948	0.972	13.112	0.446	0.446	0.000	0.000	0.000	0.000
161	B	162	ALA	0	-0.018	-0.028	17.293	-0.023	-0.023	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.079	0.039	19.824	0.031	0.031	0.000	0.000	0.000	0.000
163	B	164	VAL	0	-0.042	0.001	18.378	0.027	0.027	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.890	-0.929	19.299	-0.434	-0.434	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.003	-0.019	18.702	0.064	0.064	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.013	0.016	19.938	-0.034	-0.034	0.000	0.000	0.000	0.000
167	B	168	LYS	1	0.953	0.963	18.726	0.430	0.430	0.000	0.000	0.000	0.000
168	B	169	PRO	0	-0.001	0.001	19.644	0.019	0.019	0.000	0.000	0.000	0.000
169	B	170	SER	0	0.006	0.012	22.618	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.934	0.975	25.977	0.106	0.106	0.000	0.000	0.000	0.000
171	B	172	GLN	0	0.013	-0.010	28.273	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	173	SER	0	0.054	0.011	31.444	0.000	0.000	0.000	0.000	0.000	0.000
173	B	174	ASN	0	-0.041	0.013	32.395	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	175	ASN	0	-0.043	-0.050	31.516	0.006	0.006	0.000	0.000	0.000	0.000
175	B	176	LYS	1	0.882	0.996	28.526	-0.014	-0.014	0.000	0.000	0.000	0.000
176	B	177	TYR	0	-0.027	-0.015	24.586	-0.021	-0.021	0.000	0.000	0.000	0.000
177	B	178	ALA	0	0.031	0.003	26.595	0.017	0.017	0.000	0.000	0.000	0.000
178	B	179	ALA	0	-0.057	-0.017	23.009	-0.025	-0.025	0.000	0.000	0.000	0.000
179	B	180	SER	0	0.030	0.018	24.741	0.021	0.021	0.000	0.000	0.000	0.000
180	B	181	SER	0	-0.005	0.019	20.977	-0.019	-0.019	0.000	0.000	0.000	0.000
181	B	182	TYR	0	0.032	0.000	23.254	0.027	0.027	0.000	0.000	0.000	0.000
182	B	183	LEU	0	0.005	0.018	22.546	-0.023	-0.023	0.000	0.000	0.000	0.000
183	B	184	SER	0	-0.021	-0.019	24.649	0.020	0.020	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.079	-0.036	25.847	-0.013	-0.013	0.000	0.000	0.000	0.000
185	B	186	THR	0	0.061	0.029	28.084	0.007	0.007	0.000	0.000	0.000	0.000
186	B	187	PRO	0	0.047	0.021	31.349	0.007	0.007	0.000	0.000	0.000	0.000
187	B	188	GLU	-1	-0.854	-0.933	33.223	-0.076	-0.076	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.015	0.022	27.000	0.007	0.007	0.000	0.000	0.000	0.000
189	B	190	TRP	0	0.022	0.016	30.632	0.011	0.011	0.000	0.000	0.000	0.000
190	B	191	LYS	1	0.906	0.939	31.992	0.050	0.050	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.062	-0.046	31.112	0.006	0.006	0.000	0.000	0.000	0.000
192	B	193	HIS	0	-0.088	-0.012	26.585	-0.006	-0.006	0.000	0.000	0.000	0.000
193	B	194	ARG	1	0.967	0.970	31.347	-0.045	-0.045	0.000	0.000	0.000	0.000
194	B	195	SER	0	-0.059	-0.035	29.395	0.000	0.000	0.000	0.000	0.000	0.000
195	B	196	TYR	0	0.033	0.016	25.937	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	197	SER	0	-0.015	-0.012	24.042	0.010	0.010	0.000	0.000	0.000	0.000
197	B	199	GLN	0	-0.021	-0.045	19.248	0.009	0.009	0.000	0.000	0.000	0.000
198	B	200	VAL	0	0.028	0.007	19.361	-0.016	-0.016	0.000	0.000	0.000	0.000
199	B	201	THR	0	-0.018	-0.006	15.995	0.059	0.059	0.000	0.000	0.000	0.000
200	B	202	HIS	0	-0.042	-0.051	18.228	-0.020	-0.020	0.000	0.000	0.000	0.000
201	B	203	GLU	-1	-0.829	-0.916	18.885	0.190	0.190	0.000	0.000	0.000	0.000
202	B	204	GLY	0	-0.015	0.002	17.627	0.020	0.020	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.011	0.000	18.620	0.029	0.029	0.000	0.000	0.000	0.000
204	B	206	THR	0	-0.021	-0.012	18.673	-0.048	-0.048	0.000	0.000	0.000	0.000
205	B	207	VAL	0	0.011	0.023	20.742	0.004	0.004	0.000	0.000	0.000	0.000
206	B	208	GLU	-1	-0.850	-0.928	23.093	0.116	0.116	0.000	0.000	0.000	0.000
207	B	209	LYS	1	0.870	0.956	24.930	-0.049	-0.049	0.000	0.000	0.000	0.000
208	B	210	THR	0	0.012	0.007	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	211	VAL	0	-0.005	-0.003	29.003	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	212	ALA	0	0.048	0.001	31.164	0.001	0.001	0.000	0.000	0.000	0.000
211	B	213	PRO	0	-0.008	0.006	32.989	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	214	THR	0	-0.047	-0.010	35.895	0.005	0.005	0.000	0.000	0.000	0.000

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