FMO DATABASE

FMODB ID: 89NNY

Calculation Name: 1YNA-A-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1YNA

Chain ID: A

ChEMBL ID:

UniProt ID: O43097

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2167891.53521
FMO2-HF: Nuclear repulsion	2093668.005906
FMO2-HF: Total energy	-74223.529304
FMO2-MP2: Total energy	-74443.651443

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.
-6.161	-1.319	1.53	-2.798	-3.573	-0.004

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 : -0.076 / q_NPA : -0.053

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	THR	0	-0.021	0.016	3.783	-0.931	1.850	-0.036	-1.469	-1.276	-0.002
4	A	4	PRO	0	0.018	0.015	5.959	0.225	0.225	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.023	0.016	8.640	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.026	-0.003	12.039	0.135	0.135	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.741	-0.825	14.294	-0.558	-0.558	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.002	0.014	17.852	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.031	-0.014	20.420	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.027	0.020	18.744	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.805	-0.900	20.867	-0.156	-0.156	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.049	-0.026	23.617	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.026	-0.011	22.868	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.069	-0.062	22.191	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.026	-0.032	14.852	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.032	-0.032	17.564	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.016	-0.024	8.546	0.204	0.204	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.000	-0.001	13.522	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.017	0.007	9.527	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.813	-0.901	11.667	-1.478	-1.478	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.039	-0.017	8.336	0.144	0.144	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.026	-0.008	7.738	-0.357	-0.357	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.022	0.010	8.011	0.121	0.121	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.028	-0.002	2.012	-3.791	-2.021	1.567	-1.270	-2.066	-0.002
25	A	25	ALA	0	0.024	-0.008	4.164	2.110	2.401	-0.001	-0.059	-0.231	0.000
26	A	26	THR	0	-0.043	-0.018	4.862	-0.870	-0.870	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.020	-0.013	6.902	0.524	0.524	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.002	-0.013	9.682	-0.148	-0.148	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.003	0.011	11.968	0.056	0.056	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.001	15.395	0.050	0.050	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.876	-0.949	17.819	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.019	-0.005	21.427	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.030	0.021	22.474	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.021	-0.009	19.304	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.036	-0.019	15.625	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.841	-0.905	12.938	0.310	0.310	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.019	-0.002	10.877	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.023	-0.004	8.511	0.206	0.206	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.000	-0.003	7.478	-0.471	-0.471	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.004	-0.004	7.344	0.615	0.615	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.853	-0.931	8.362	-0.839	-0.839	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.013	-0.020	8.676	-0.321	-0.321	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.000	-0.005	10.658	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.060	-0.038	12.410	0.105	0.105	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.038	-0.020	9.692	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.040	0.009	13.217	0.176	0.176	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.030	0.010	14.993	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.000	0.006	15.976	0.081	0.081	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.820	0.903	18.315	0.247	0.247	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.000	-0.008	20.944	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.009	-0.009	24.595	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.012	0.018	25.244	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.034	0.015	27.911	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.011	-0.026	30.142	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.025	-0.018	30.884	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.063	0.033	33.940	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.038	-0.017	36.400	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.872	0.946	30.866	0.187	0.187	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.015	0.014	34.465	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.005	-0.004	28.256	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.040	-0.029	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.008	-0.005	25.107	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.858	-0.924	25.544	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.019	0.017	22.658	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.079	-0.036	18.877	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.045	-0.005	18.381	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.061	-0.035	17.347	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.019	0.024	16.240	0.026	0.026	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.047	-0.026	15.634	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.056	0.018	16.337	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.042	-0.025	18.120	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.046	0.027	16.968	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.016	0.009	18.582	0.073	0.073	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.007	0.013	19.745	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	-0.003	22.073	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.016	0.008	23.844	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.042	-0.039	21.165	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.030	0.009	25.138	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.031	0.011	23.232	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.038	-0.002	28.250	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.823	0.872	27.068	0.324	0.324	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.085	0.000	33.061	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.035	-0.004	35.942	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.002	-0.026	28.516	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.061	-0.019	31.288	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.730	-0.811	23.602	-0.460	-0.460	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.014	-0.006	28.065	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.020	-0.034	22.679	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.023	-0.011	27.720	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.009	-0.006	25.080	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.699	-0.811	26.328	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.013	-0.037	24.029	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.069	0.026	22.714	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.003	0.028	21.067	0.035	0.035	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.044	-0.031	21.738	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.015	-0.007	22.422	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.725	-0.819	24.508	-0.194	-0.194	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.055	0.034	23.413	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.052	-0.036	25.384	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.072	-0.062	28.331	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.035	-0.016	29.625	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.033	-0.014	31.574	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.078	-0.044	33.195	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.868	-0.937	36.773	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.059	-0.036	37.414	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.001	0.019	39.867	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.053	-0.040	38.782	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.005	-0.005	38.150	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.926	-0.966	39.126	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.063	-0.020	36.679	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.817	-0.911	35.515	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.005	0.008	36.549	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.022	-0.040	35.543	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.013	0.010	37.598	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.041	-0.051	31.586	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.842	0.895	31.256	0.140	0.140	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.010	0.007	34.119	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.051	0.024	34.425	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.825	0.905	33.439	0.186	0.186	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.009	0.014	29.462	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.038	-0.046	32.268	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.907	0.974	23.331	0.424	0.424	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.033	0.000	29.436	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.066	-0.031	28.764	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.010	0.010	24.891	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.004	-0.013	20.626	0.020	0.020	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.002	-0.002	22.992	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.022	0.008	22.755	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.816	-0.855	24.128	-0.363	-0.363	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.013	0.014	24.463	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.052	-0.022	25.464	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.026	-0.009	26.623	0.049	0.049	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.016	-0.012	28.978	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.005	25.297	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.750	-0.839	31.111	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.027	-0.031	25.504	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.053	-0.043	30.362	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.043	0.004	24.813	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.002	-0.008	30.768	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.025	-0.013	28.966	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.796	0.904	30.489	0.106	0.106	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.057	-0.022	31.386	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.888	-0.911	33.099	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.825	0.919	26.015	0.106	0.106	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.827	0.903	28.496	0.114	0.114	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.014	-0.017	24.192	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.010	-0.002	25.849	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.007	0.009	28.503	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.001	-0.008	30.729	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.016	0.001	30.005	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.036	0.014	32.966	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.007	-0.014	31.916	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.010	0.007	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.076	0.045	34.587	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.027	0.001	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.831	-0.889	37.663	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.025	-0.014	38.669	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.011	-0.020	31.591	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.015	0.014	38.995	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.791	0.879	41.971	0.109	0.109	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.026	0.003	40.782	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.035	-0.014	42.951	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.061	-0.021	36.616	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.014	0.004	38.891	0.007	0.007	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.034	0.024	37.105	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.060	-0.041	38.376	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.033	0.038	36.015	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.898	-0.944	34.566	-0.197	-0.197	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.046	-0.034	31.741	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.033	-0.024	23.370	0.021	0.021	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.014	-0.018	20.461	0.039	0.039	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.003	-0.006	26.186	0.014	0.014	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.028	-0.011	19.970	0.016	0.016	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.005	0.000	22.987	0.012	0.012	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.014	-0.001	19.558	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.002	-0.004	15.943	0.078	0.078	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.874	-0.940	16.124	-0.624	-0.624	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.017	0.032	13.831	0.117	0.117	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.001	-0.008	14.739	-0.129	-0.129	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.050	-0.015	13.348	0.095	0.095	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.014	-0.019	12.919	0.115	0.115	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.032	-0.014	11.278	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.023	0.003	11.422	0.028	0.028	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.081	-0.053	11.691	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.001	-0.002	13.833	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.899	0.948	15.428	-0.178	-0.178	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.013	0.022	18.017	0.038	0.038	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.007	-0.002	20.762	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.043	-0.019	22.890	0.010	0.010	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.004	-0.008	25.549	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.855	-0.914	28.894	-0.142	-0.142	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.048	-0.024	31.918	0.010	0.010	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.024	-0.004	34.899	0.010	0.010	0.000	0.000	0.000	0.000

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