FMO DATABASE

FMODB ID: G5YY1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2167541.725373
FMO2-HF: Nuclear repulsion	2093318.739115
FMO2-HF: Total energy	-74222.986258
FMO2-MP2: Total energy	-74443.073415

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.
-5.41	-1.089	0.813	-2.191	-2.944	-0.005

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 : -0.077 / q_NPA : -0.054

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	-0.018	0.026	3.783	-0.915	1.892	-0.036	-1.486	-1.286	-0.002
4	A	4	PRO	0	0.020	0.015	5.928	0.215	0.215	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.039	0.019	8.739	0.051	0.051	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.035	0.011	12.086	0.134	0.134	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.776	-0.830	14.312	-0.553	-0.553	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.003	0.014	17.837	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.025	-0.012	20.395	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.035	0.011	18.349	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.780	-0.887	20.763	-0.175	-0.175	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.059	-0.027	23.485	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.035	-0.011	22.655	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.063	-0.076	22.013	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.038	-0.050	14.800	0.040	0.040	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.016	-0.003	17.520	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.006	-0.023	8.533	0.206	0.206	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.002	-0.002	13.478	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.028	0.013	9.486	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.831	-0.902	11.806	-1.421	-1.421	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.039	-0.018	8.380	0.151	0.151	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.028	-0.011	7.793	-0.328	-0.328	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.030	0.004	8.013	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.015	0.015	2.167	-2.663	-1.421	0.850	-0.654	-1.439	-0.003
25	A	25	ALA	0	0.023	-0.015	4.192	2.092	2.364	-0.001	-0.051	-0.219	0.000
26	A	26	THR	0	-0.039	-0.014	5.109	-1.158	-1.158	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.022	-0.014	6.603	0.576	0.576	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.006	-0.011	9.487	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.003	0.012	11.742	0.076	0.076	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.008	15.242	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.884	-0.954	17.591	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.022	-0.007	21.215	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.025	0.025	22.276	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.001	0.009	18.856	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.054	-0.024	15.484	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.844	-0.888	12.979	0.195	0.195	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.018	-0.008	10.780	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.022	0.002	8.326	0.229	0.229	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.009	-0.010	7.468	-0.522	-0.522	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.003	-0.003	7.362	0.610	0.610	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.845	-0.934	8.362	-0.793	-0.793	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.022	-0.020	8.676	-0.308	-0.308	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.002	-0.002	10.659	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.020	-0.024	12.412	0.089	0.089	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.052	-0.019	9.790	-0.268	-0.268	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.041	0.007	13.220	0.173	0.173	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.026	0.010	14.820	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.006	-0.002	15.797	0.080	0.080	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.815	0.901	18.274	0.283	0.283	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.001	-0.009	20.758	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.008	-0.002	24.423	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.024	0.018	25.327	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.044	0.021	27.822	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.016	-0.034	30.054	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.029	-0.021	30.761	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.073	0.043	33.789	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.023	-0.014	36.253	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.889	0.963	30.682	0.199	0.199	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.015	0.015	34.257	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.001	-0.006	27.949	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.032	-0.011	29.301	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.011	-0.008	25.231	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.868	-0.935	25.475	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.018	0.015	22.659	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.084	-0.038	18.847	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.040	-0.007	18.442	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.069	-0.037	17.306	0.055	0.055	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.022	0.029	16.246	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.048	-0.027	15.638	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.062	0.018	16.337	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.047	-0.031	17.937	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.043	0.038	16.983	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.031	0.010	18.584	0.070	0.070	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.003	0.026	19.747	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.019	-0.011	22.075	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.017	0.009	23.846	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.019	-0.029	20.731	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.019	0.003	24.988	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.020	0.017	23.045	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.029	-0.004	28.172	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.816	0.848	27.696	0.315	0.315	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.074	0.018	33.039	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.047	0.002	35.983	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	-0.025	28.721	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.043	-0.006	31.304	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.748	-0.857	23.546	-0.466	-0.466	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.004	-0.004	28.064	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.029	-0.021	22.900	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.032	-0.017	27.723	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.002	-0.002	25.092	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.715	-0.825	26.338	-0.129	-0.129	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.007	-0.031	24.108	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.038	0.006	22.711	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.006	0.018	21.068	0.032	0.032	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.038	-0.029	21.636	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.021	-0.012	22.012	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.725	-0.805	24.510	-0.207	-0.207	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.050	0.019	23.457	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.062	-0.048	25.386	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.043	-0.031	28.199	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.034	-0.016	29.626	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.030	-0.021	31.597	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.100	-0.052	33.197	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.865	-0.937	36.775	-0.129	-0.129	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.060	-0.036	37.409	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.005	0.019	39.872	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.048	-0.035	38.936	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.004	-0.004	38.164	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.919	-0.960	39.128	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.059	-0.012	36.622	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.829	-0.920	35.539	-0.114	-0.114	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.003	-0.008	36.551	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.049	0.029	35.557	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.005	0.014	37.600	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.065	-0.064	31.578	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.826	0.882	30.945	0.155	0.155	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.007	0.004	34.121	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.049	0.024	34.427	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.943	0.980	33.459	0.172	0.172	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.003	0.016	29.403	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.001	-0.012	32.302	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.914	0.970	23.453	0.421	0.421	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.035	0.004	29.496	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.063	-0.022	28.817	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.006	-0.002	24.845	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.004	-0.010	20.779	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.002	0.003	23.032	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.035	0.015	22.869	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.781	-0.819	24.150	-0.359	-0.359	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.001	0.013	24.481	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.047	-0.024	25.377	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.044	-0.030	26.652	0.049	0.049	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.012	-0.011	29.021	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.042	-0.019	25.396	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.847	-0.902	31.125	-0.224	-0.224	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.045	-0.036	25.361	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.048	-0.043	30.362	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.050	0.014	24.808	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.011	-0.024	30.772	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.019	-0.008	29.114	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.811	0.910	30.493	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.069	-0.027	31.388	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.907	-0.950	33.101	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.862	0.946	26.755	0.116	0.116	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.827	0.910	28.492	0.130	0.130	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.018	-0.021	24.376	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.012	-0.003	25.850	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.007	0.012	28.504	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.001	-0.004	30.731	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.011	0.002	29.994	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.035	0.015	32.967	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.004	-0.014	31.679	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.024	0.016	34.596	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.062	0.044	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.019	-0.002	32.419	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.917	-0.951	37.639	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.057	-0.036	38.687	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.009	-0.010	31.724	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.019	0.015	38.997	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.878	0.949	41.973	0.115	0.115	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.023	0.002	40.800	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.037	-0.015	42.954	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.060	-0.022	36.565	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.007	0.005	38.873	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.028	0.013	37.230	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.047	-0.035	38.296	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.027	0.031	35.957	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.917	-0.958	34.708	-0.195	-0.195	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.064	-0.049	31.608	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.038	-0.046	23.377	0.021	0.021	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.011	-0.018	21.374	0.011	0.011	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.007	-0.001	26.075	0.013	0.013	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.020	-0.008	19.790	0.015	0.015	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.023	0.013	22.705	0.013	0.013	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.035	-0.004	19.478	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.009	-0.006	15.803	0.091	0.091	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.890	-0.957	16.128	-0.662	-0.662	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.005	0.018	13.832	0.111	0.111	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.001	0.002	14.741	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.060	-0.024	13.372	0.093	0.093	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.006	-0.019	12.918	0.107	0.107	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.046	-0.020	11.272	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.031	0.007	11.423	0.041	0.041	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.078	-0.062	11.691	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.005	-0.002	13.834	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.906	0.948	15.429	-0.125	-0.125	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.010	0.020	18.018	0.044	0.044	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.009	-0.007	20.483	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.050	-0.026	22.700	0.011	0.011	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.009	-0.007	25.298	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.872	-0.923	28.657	-0.150	-0.150	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.046	-0.025	31.699	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.029	-0.012	34.660	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)