FMO DATABASE

FMODB ID: 37NML

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	OptHSide
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	-1963716.673961
FMO2-HF: Nuclear repulsion	1885145.847984
FMO2-HF: Total energy	-78570.825977
FMO2-MP2: Total energy	-78801.245117

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.
-1.961	0.278	0.018	-1.086	-1.171	0.003

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 : -0.023 / q_NPA : -0.029

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	0.006	0.004	3.423	-1.500	0.739	0.018	-1.086	-1.171	0.003
4	A	4	LEU	0	-0.015	-0.013	5.534	0.474	0.474	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.003	-0.014	8.929	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.006	-0.020	11.201	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.014	0.014	13.067	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.101	0.049	14.106	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.022	-0.012	15.068	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.018	0.002	18.440	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.031	-0.018	21.564	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.059	0.029	24.952	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	-0.016	28.233	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.021	-0.005	31.419	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.020	0.002	32.728	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.010	0.001	30.681	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.043	0.016	28.802	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.008	0.011	22.711	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.014	0.013	22.514	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	0.003	16.824	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.023	0.014	17.244	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.007	0.011	12.336	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.018	0.000	14.058	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.028	0.012	12.465	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.036	-0.015	12.860	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.005	-0.015	14.744	0.027	0.027	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.023	0.036	15.884	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.035	-0.022	15.186	0.069	0.069	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.019	0.031	17.464	0.077	0.077	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.044	0.022	19.493	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.039	-0.040	21.572	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.003	0.011	18.025	0.065	0.065	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.027	-0.003	20.157	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.005	0.000	17.842	0.045	0.045	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.013	0.013	15.761	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.013	-0.010	15.937	0.093	0.093	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.004	0.014	15.698	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.029	-0.032	14.026	0.092	0.092	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.007	0.007	16.818	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.016	-0.023	13.944	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.009	0.020	17.869	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.027	-0.012	18.639	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.012	0.013	18.236	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.927	0.980	19.105	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.024	0.013	17.294	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.010	0.003	14.081	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.949	0.988	17.159	0.129	0.129	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.015	-0.005	18.577	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.030	-0.019	19.965	0.036	0.036	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.019	-0.017	20.519	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.041	0.009	20.015	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.854	-0.907	20.627	-0.319	-0.319	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.068	-0.024	20.588	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.036	-0.024	21.897	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.870	0.947	24.559	0.351	0.351	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.916	0.954	24.566	0.161	0.161	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.018	0.004	23.641	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.065	0.026	26.743	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.000	0.004	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.112	-0.048	24.863	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.042	0.033	28.012	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.887	-0.967	28.459	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.809	0.896	28.387	0.087	0.087	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.053	-0.019	23.423	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.010	-0.003	25.441	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.022	0.025	22.567	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	-0.012	22.477	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.915	0.946	19.447	0.567	0.567	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.016	-0.001	21.691	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.051	0.030	21.989	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.023	0.005	15.922	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.013	-0.002	16.952	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.047	0.023	17.135	0.059	0.059	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.061	-0.049	18.481	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	0.038	19.329	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.022	-0.028	21.196	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.031	-0.010	21.856	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.022	-0.005	25.896	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	0.006	29.697	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.062	-0.026	25.775	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.006	-0.025	29.016	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.066	0.035	28.613	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.810	-0.888	27.715	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.797	-0.864	24.936	-0.091	-0.091	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.833	-0.877	23.323	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.022	-0.018	19.991	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.816	-0.876	14.708	0.162	0.162	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.033	-0.051	16.034	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.005	0.018	10.043	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.056	0.014	11.264	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.027	-0.017	11.665	0.223	0.223	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.049	-0.020	12.268	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.689	-0.815	11.202	-1.553	-1.553	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.010	-0.040	13.344	0.091	0.091	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.146	-0.083	11.741	0.067	0.067	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.012	-0.032	9.645	0.024	0.024	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.033	-0.003	11.667	0.077	0.077	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.036	0.039	9.747	0.175	0.175	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.023	-0.010	10.504	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.019	0.021	6.230	-0.225	-0.225	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.026	-0.011	6.779	0.465	0.465	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.014	0.018	6.806	-0.640	-0.640	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.013	-0.009	7.311	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.016	-0.003	8.222	0.383	0.383	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.076	-0.043	11.614	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.848	0.896	15.127	-0.257	-0.257	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.033	-0.009	17.613	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.029	-0.021	21.145	0.034	0.034	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.007	-0.008	24.199	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.013	0.007	27.378	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.033	-0.001	30.059	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.042	-0.026	29.624	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.023	-0.007	34.396	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.874	0.933	37.246	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.036	-0.023	38.041	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.031	0.012	38.948	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.006	0.006	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.030	0.025	40.863	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.019	-0.017	41.934	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.011	0.005	43.923	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.029	-0.005	44.825	0.005	0.005	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.027	-0.012	44.314	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.020	0.005	48.137	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.026	0.035	49.576	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.005	-0.001	50.336	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.052	-0.004	52.211	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.894	-0.941	51.772	0.056	0.056	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.750	-0.833	47.929	0.091	0.091	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.005	-0.010	51.236	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.048	-0.014	54.209	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.066	-0.017	51.083	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.063	-0.038	52.169	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.852	0.910	45.428	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.010	0.001	49.632	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.064	-0.065	43.624	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.028	0.010	46.153	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.030	0.006	41.218	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.073	-0.014	42.241	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.005	-0.014	38.876	0.008	0.008	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.006	-0.004	37.942	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.001	-0.031	37.506	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.849	-0.908	37.124	0.050	0.050	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.052	0.032	33.846	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.010	0.009	30.095	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.069	0.014	31.992	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.020	0.010	30.606	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.024	-0.003	30.651	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.020	-0.013	32.682	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.029	-0.003	35.284	0.014	0.014	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.025	0.006	37.705	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.001	0.012	40.127	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.027	-0.004	41.678	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.800	0.890	45.826	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.051	0.035	49.502	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.800	-0.902	52.275	0.070	0.070	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.001	-0.003	53.659	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.024	-0.005	52.526	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.014	-0.022	47.117	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.005	0.014	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.915	0.948	45.034	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.010	0.009	43.374	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.076	0.029	42.868	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.038	-0.009	39.437	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.888	-0.921	35.394	0.201	0.201	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.004	-0.007	35.045	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.019	0.006	31.925	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.943	0.963	25.439	-0.283	-0.283	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.015	0.003	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.018	-0.004	28.146	0.017	0.017	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.794	0.895	26.588	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.029	0.013	29.235	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.019	-0.006	31.624	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.026	-0.014	32.752	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.051	-0.056	30.068	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.928	1.004	32.020	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.005	-0.003	27.668	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.018	-0.012	32.768	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.005	0.005	33.045	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.010	0.004	34.980	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.026	0.006	36.649	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.011	-0.009	36.910	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.002	0.012	41.302	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.027	-0.009	42.695	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.030	-0.017	45.292	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.001	-0.023	48.984	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.064	0.017	51.865	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.826	-0.888	54.610	0.077	0.077	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.002	0.008	50.389	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	TRP	0	0.021	0.011	52.706	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.957	0.952	54.321	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.096	-0.023	56.633	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.817	0.904	54.874	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.945	0.970	57.762	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.044	-0.023	55.169	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.034	0.015	49.699	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.009	-0.023	49.808	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	GLN	0	-0.047	-0.053	44.945	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.037	0.006	40.030	0.008	0.008	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.006	0.005	40.595	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	HIS	0	-0.013	-0.022	35.841	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.849	-0.918	35.846	0.088	0.088	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.004	-0.006	38.982	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.028	0.006	41.854	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.035	-0.035	43.235	0.003	0.003	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.003	0.017	44.612	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.778	-0.871	45.791	0.081	0.081	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.839	0.924	47.733	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	210	THR	0	0.054	0.016	49.662	0.005	0.005	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.001	0.013	50.824	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.053	0.012	53.484	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.004	0.001	56.370	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.022	0.004	57.728	-0.002	-0.002	0.000	0.000	0.000	0.000

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