FMO DATABASE

FMODB ID: L7LL9

Calculation Name: 1AQK-L-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1AQK

Chain ID: L

ChEMBL ID:

UniProt ID: P01857

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1997651.117152
FMO2-HF: Nuclear repulsion	1917942.280013
FMO2-HF: Total energy	-79708.837139
FMO2-MP2: Total energy	-79941.699451

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(L:1:PCA)

Summations of interaction energy for fragment #1(L: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.
-3.624	2.243	6.163	-5.98	-6.049	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	L	3	VAL	0	0.036	0.001	3.755	-1.940	1.436	-0.040	-1.874	-1.462	0.006
4	L	4	LEU	0	0.021	0.012	7.048	0.086	0.086	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.010	0.010	10.249	0.103	0.103	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.015	-0.022	13.556	-0.025	-0.025	0.000	0.000	0.000	0.000
7	L	7	PRO	0	-0.007	0.024	16.817	0.002	0.002	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.104	0.057	20.034	0.008	0.008	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.005	0.000	21.382	0.022	0.022	0.000	0.000	0.000	0.000
10	L	10	VAL	0	-0.024	-0.014	24.136	0.000	0.000	0.000	0.000	0.000	0.000
11	L	11	SER	0	-0.012	-0.021	26.858	0.014	0.014	0.000	0.000	0.000	0.000
12	L	12	GLY	0	0.017	0.015	30.468	-0.004	-0.004	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.024	0.003	33.035	0.002	0.002	0.000	0.000	0.000	0.000
14	L	14	PRO	0	0.121	0.034	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
15	L	15	GLY	0	-0.051	-0.019	37.343	0.005	0.005	0.000	0.000	0.000	0.000
16	L	16	GLN	0	-0.021	-0.002	33.003	0.007	0.007	0.000	0.000	0.000	0.000
17	L	17	ARG	1	0.943	0.966	28.080	0.232	0.232	0.000	0.000	0.000	0.000
18	L	18	VAL	0	-0.035	-0.005	27.857	0.000	0.000	0.000	0.000	0.000	0.000
19	L	19	THR	0	0.004	-0.013	23.858	0.013	0.013	0.000	0.000	0.000	0.000
20	L	20	ILE	0	-0.003	0.014	20.099	-0.005	-0.005	0.000	0.000	0.000	0.000
21	L	21	SER	0	0.033	0.015	18.990	0.012	0.012	0.000	0.000	0.000	0.000
22	L	22	CYS	0	-0.047	-0.003	13.827	-0.048	-0.048	0.000	0.000	0.000	0.000
23	L	23	THR	0	-0.008	0.002	13.764	0.045	0.045	0.000	0.000	0.000	0.000
24	L	24	GLY	0	0.053	0.021	10.233	-0.145	-0.145	0.000	0.000	0.000	0.000
25	L	25	SER	0	0.007	-0.016	6.959	0.106	0.106	0.000	0.000	0.000	0.000
26	L	26	ASN	0	0.001	-0.022	9.152	-0.089	-0.089	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.016	0.015	3.930	-0.889	-0.737	-0.001	-0.018	-0.133	0.000
28	L	28	ASN	0	0.063	0.051	5.997	0.531	0.531	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.024	0.014	7.694	0.399	0.399	0.000	0.000	0.000	0.000
30	L	30	GLY	0	-0.050	-0.030	10.538	0.208	0.208	0.000	0.000	0.000	0.000
31	L	31	ALA	0	-0.029	-0.003	8.920	0.160	0.160	0.000	0.000	0.000	0.000
32	L	32	GLY	0	0.003	0.006	10.912	0.141	0.141	0.000	0.000	0.000	0.000
33	L	33	PHE	0	-0.053	-0.011	7.767	0.002	0.002	0.000	0.000	0.000	0.000
34	L	34	THR	0	0.015	0.003	11.927	-0.032	-0.032	0.000	0.000	0.000	0.000
35	L	35	VAL	0	-0.052	-0.025	12.882	-0.107	-0.107	0.000	0.000	0.000	0.000
36	L	36	HIS	0	0.029	0.036	14.884	0.088	0.088	0.000	0.000	0.000	0.000
37	L	37	TRP	0	0.026	-0.001	16.293	-0.087	-0.087	0.000	0.000	0.000	0.000
38	L	38	TYR	0	-0.011	-0.008	16.069	0.067	0.067	0.000	0.000	0.000	0.000
39	L	39	GLN	0	0.036	0.010	20.701	-0.008	-0.008	0.000	0.000	0.000	0.000
40	L	40	HIS	0	-0.073	-0.061	22.376	-0.010	-0.010	0.000	0.000	0.000	0.000
41	L	41	LEU	0	0.109	0.061	24.359	-0.009	-0.009	0.000	0.000	0.000	0.000
42	L	42	PRO	0	0.054	0.023	24.344	0.015	0.015	0.000	0.000	0.000	0.000
43	L	43	GLY	0	-0.047	0.010	26.342	0.006	0.006	0.000	0.000	0.000	0.000
44	L	44	THR	0	-0.011	-0.042	27.706	0.021	0.021	0.000	0.000	0.000	0.000
45	L	45	ALA	0	0.012	0.031	25.102	-0.017	-0.017	0.000	0.000	0.000	0.000
46	L	46	PRO	0	-0.022	-0.022	20.630	0.006	0.006	0.000	0.000	0.000	0.000
47	L	47	LYS	1	0.937	0.979	23.389	0.243	0.243	0.000	0.000	0.000	0.000
48	L	48	LEU	0	0.006	0.013	20.216	-0.024	-0.024	0.000	0.000	0.000	0.000
49	L	49	LEU	0	-0.054	-0.034	22.262	0.024	0.024	0.000	0.000	0.000	0.000
50	L	50	ILE	0	0.012	-0.015	21.178	0.022	0.022	0.000	0.000	0.000	0.000
51	L	51	PHE	0	0.006	-0.008	19.501	-0.041	-0.041	0.000	0.000	0.000	0.000
52	L	52	ALA	0	0.036	0.004	18.115	0.025	0.025	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.019	-0.008	16.978	-0.019	-0.019	0.000	0.000	0.000	0.000
54	L	54	THR	0	-0.021	-0.024	19.528	-0.009	-0.009	0.000	0.000	0.000	0.000
55	L	55	ASN	0	-0.043	-0.001	22.399	0.042	0.042	0.000	0.000	0.000	0.000
56	L	56	ARG	1	0.869	0.936	23.945	0.163	0.163	0.000	0.000	0.000	0.000
57	L	57	PRO	0	0.005	0.025	25.062	0.017	0.017	0.000	0.000	0.000	0.000
58	L	58	SER	0	0.050	0.024	27.873	0.002	0.002	0.000	0.000	0.000	0.000
59	L	59	GLY	0	0.008	-0.007	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
60	L	60	VAL	0	-0.062	-0.025	27.013	-0.002	-0.002	0.000	0.000	0.000	0.000
61	L	61	PRO	0	-0.005	-0.011	30.349	0.006	0.006	0.000	0.000	0.000	0.000
62	L	62	ASP	-1	-0.823	-0.931	30.817	-0.166	-0.166	0.000	0.000	0.000	0.000
63	L	63	ARG	1	0.738	0.846	31.910	0.183	0.183	0.000	0.000	0.000	0.000
64	L	64	PHE	0	0.018	0.026	26.464	-0.013	-0.013	0.000	0.000	0.000	0.000
65	L	65	SER	0	0.019	0.009	26.466	0.012	0.012	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.026	0.019	22.484	-0.020	-0.020	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.034	-0.005	21.762	0.026	0.026	0.000	0.000	0.000	0.000
68	L	68	LYS	1	0.896	0.932	14.728	0.474	0.474	0.000	0.000	0.000	0.000
69	L	69	SER	0	0.001	0.004	18.534	0.051	0.051	0.000	0.000	0.000	0.000
70	L	70	GLY	0	0.074	0.047	17.162	-0.046	-0.046	0.000	0.000	0.000	0.000
71	L	71	THR	0	-0.006	-0.003	12.434	0.026	0.026	0.000	0.000	0.000	0.000
72	L	72	SER	0	0.018	-0.001	13.683	-0.144	-0.144	0.000	0.000	0.000	0.000
73	L	73	ALA	0	0.001	-0.007	15.993	0.068	0.068	0.000	0.000	0.000	0.000
74	L	74	SER	0	-0.017	-0.017	17.482	-0.019	-0.019	0.000	0.000	0.000	0.000
75	L	75	LEU	0	0.007	0.023	20.468	0.022	0.022	0.000	0.000	0.000	0.000
76	L	76	ALA	0	-0.047	-0.024	22.756	0.001	0.001	0.000	0.000	0.000	0.000
77	L	77	ILE	0	0.040	0.026	25.945	0.005	0.005	0.000	0.000	0.000	0.000
78	L	78	THR	0	-0.025	-0.017	29.121	0.008	0.008	0.000	0.000	0.000	0.000
79	L	79	GLY	0	0.060	0.030	32.805	0.001	0.001	0.000	0.000	0.000	0.000
80	L	80	LEU	0	-0.073	-0.030	30.430	0.000	0.000	0.000	0.000	0.000	0.000
81	L	81	GLN	0	0.016	0.019	33.989	0.012	0.012	0.000	0.000	0.000	0.000
82	L	82	ALA	0	0.049	0.033	34.112	-0.011	-0.011	0.000	0.000	0.000	0.000
83	L	83	GLU	-1	-0.849	-0.937	34.102	-0.166	-0.166	0.000	0.000	0.000	0.000
84	L	84	ASP	-1	-0.797	-0.857	30.149	-0.214	-0.214	0.000	0.000	0.000	0.000
85	L	85	GLU	-1	-0.840	-0.900	29.274	-0.231	-0.231	0.000	0.000	0.000	0.000
86	L	86	ALA	0	-0.055	-0.023	26.638	0.005	0.005	0.000	0.000	0.000	0.000
87	L	87	ASP	-1	-0.810	-0.882	22.005	-0.357	-0.357	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.042	-0.036	21.400	0.012	0.012	0.000	0.000	0.000	0.000
89	L	89	TYR	0	-0.014	0.018	16.174	-0.031	-0.031	0.000	0.000	0.000	0.000
90	L	91	GLN	0	0.009	-0.006	11.485	0.034	0.034	0.000	0.000	0.000	0.000
91	L	92	SER	0	-0.013	-0.027	9.253	0.041	0.041	0.000	0.000	0.000	0.000
92	L	93	TYR	0	0.005	0.005	7.634	0.048	0.048	0.000	0.000	0.000	0.000
93	L	94	ASP	-1	-0.698	-0.842	2.411	-7.355	-4.743	2.020	-2.364	-2.268	-0.029
94	L	95	SER	0	0.060	0.031	5.041	0.106	0.208	-0.001	-0.003	-0.098	0.000
95	L	96	SER	0	-0.085	-0.044	4.278	0.823	1.060	-0.001	-0.024	-0.212	0.000
96	L	97	LEU	0	-0.071	-0.029	6.693	-0.024	-0.024	0.000	0.000	0.000	0.000
97	L	98	SER	0	0.001	0.029	5.444	0.033	0.033	0.000	0.000	0.000	0.000
98	L	99	ALA	0	-0.002	-0.019	7.390	-0.157	-0.157	0.000	0.000	0.000	0.000
99	L	100	ARG	1	0.803	0.889	2.035	3.252	2.640	4.186	-1.697	-1.876	-0.001
100	L	101	PHE	0	0.034	0.016	8.258	0.109	0.109	0.000	0.000	0.000	0.000
101	L	102	GLY	0	0.023	0.021	10.669	-0.172	-0.172	0.000	0.000	0.000	0.000
102	L	103	GLY	0	-0.021	-0.017	12.621	0.065	0.065	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.023	0.017	14.976	0.063	0.063	0.000	0.000	0.000	0.000
104	L	105	THR	0	-0.083	-0.048	18.231	-0.017	-0.017	0.000	0.000	0.000	0.000
105	L	106	ARG	1	0.846	0.885	21.272	0.319	0.319	0.000	0.000	0.000	0.000
106	L	107	LEU	0	-0.061	-0.035	24.634	0.002	0.002	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.032	-0.028	27.278	0.013	0.013	0.000	0.000	0.000	0.000
108	L	109	VAL	0	0.015	0.014	30.786	-0.001	-0.001	0.000	0.000	0.000	0.000
109	L	110	LEU	0	-0.021	-0.012	33.801	0.010	0.010	0.000	0.000	0.000	0.000
110	L	111	GLY	0	0.055	0.012	36.638	0.003	0.003	0.000	0.000	0.000	0.000
111	L	112	GLN	0	-0.021	0.001	36.482	0.007	0.007	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.004	0.003	41.125	-0.004	-0.004	0.000	0.000	0.000	0.000
113	L	114	LYS	1	0.859	0.910	41.831	0.133	0.133	0.000	0.000	0.000	0.000
114	L	115	ALA	0	-0.009	-0.001	42.770	0.006	0.006	0.000	0.000	0.000	0.000
115	L	116	ALA	0	-0.006	-0.006	43.274	-0.006	-0.006	0.000	0.000	0.000	0.000
116	L	117	PRO	0	0.018	0.007	42.935	0.001	0.001	0.000	0.000	0.000	0.000
117	L	118	SER	0	0.012	0.026	44.931	0.006	0.006	0.000	0.000	0.000	0.000
118	L	119	VAL	0	0.011	-0.007	45.157	-0.004	-0.004	0.000	0.000	0.000	0.000
119	L	120	THR	0	-0.012	-0.012	47.012	0.006	0.006	0.000	0.000	0.000	0.000
120	L	121	LEU	0	-0.052	-0.009	47.414	-0.004	-0.004	0.000	0.000	0.000	0.000
121	L	122	PHE	0	0.006	0.004	48.467	0.004	0.004	0.000	0.000	0.000	0.000
122	L	123	PRO	0	0.027	0.019	49.688	-0.003	-0.003	0.000	0.000	0.000	0.000
123	L	124	PRO	0	0.035	0.022	50.615	0.000	0.000	0.000	0.000	0.000	0.000
124	L	125	SER	0	0.057	0.037	52.054	0.003	0.003	0.000	0.000	0.000	0.000
125	L	126	SER	0	0.040	-0.008	54.292	0.000	0.000	0.000	0.000	0.000	0.000
126	L	127	GLU	-1	-0.902	-0.943	54.656	-0.057	-0.057	0.000	0.000	0.000	0.000
127	L	128	GLU	-1	-0.827	-0.889	48.116	-0.075	-0.075	0.000	0.000	0.000	0.000
128	L	129	LEU	0	0.017	0.000	52.505	0.001	0.001	0.000	0.000	0.000	0.000
129	L	130	GLN	0	-0.068	-0.024	54.592	0.003	0.003	0.000	0.000	0.000	0.000
130	L	131	ALA	0	-0.079	-0.027	52.130	0.002	0.002	0.000	0.000	0.000	0.000
131	L	132	ASN	0	-0.037	-0.033	52.068	0.000	0.000	0.000	0.000	0.000	0.000
132	L	133	LYS	1	0.873	0.933	46.764	0.064	0.064	0.000	0.000	0.000	0.000
133	L	134	ALA	0	-0.008	-0.004	48.757	0.002	0.002	0.000	0.000	0.000	0.000
134	L	135	THR	0	-0.007	-0.026	44.502	-0.004	-0.004	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.061	-0.011	46.432	0.002	0.002	0.000	0.000	0.000	0.000
136	L	137	VAL	0	0.018	-0.004	44.053	-0.005	-0.005	0.000	0.000	0.000	0.000
137	L	138	CYS	0	-0.074	-0.009	43.450	-0.002	-0.002	0.000	0.000	0.000	0.000
138	L	139	LEU	0	-0.001	-0.008	42.940	-0.006	-0.006	0.000	0.000	0.000	0.000
139	L	140	ILE	0	0.024	0.012	40.286	0.003	0.003	0.000	0.000	0.000	0.000
140	L	141	SER	0	-0.004	-0.010	41.468	-0.006	-0.006	0.000	0.000	0.000	0.000
141	L	142	ASP	-1	-0.777	-0.890	42.731	-0.113	-0.113	0.000	0.000	0.000	0.000
142	L	143	PHE	0	0.016	0.023	37.182	0.002	0.002	0.000	0.000	0.000	0.000
143	L	144	TYR	0	0.008	-0.005	36.140	-0.010	-0.010	0.000	0.000	0.000	0.000
144	L	145	PRO	0	0.052	0.008	35.688	0.008	0.008	0.000	0.000	0.000	0.000
145	L	146	GLY	0	-0.001	0.002	34.350	0.007	0.007	0.000	0.000	0.000	0.000
146	L	147	ALA	0	0.001	-0.003	33.740	-0.009	-0.009	0.000	0.000	0.000	0.000
147	L	148	VAL	0	-0.049	-0.023	35.136	0.010	0.010	0.000	0.000	0.000	0.000
148	L	149	THR	0	0.025	0.021	36.248	-0.010	-0.010	0.000	0.000	0.000	0.000
149	L	150	VAL	0	0.019	-0.001	38.101	0.007	0.007	0.000	0.000	0.000	0.000
150	L	151	ALA	0	-0.018	-0.002	39.616	-0.002	-0.002	0.000	0.000	0.000	0.000
151	L	152	TRP	0	0.083	0.020	41.516	0.007	0.007	0.000	0.000	0.000	0.000
152	L	153	LYS	1	0.844	0.903	44.656	0.085	0.085	0.000	0.000	0.000	0.000
153	L	154	ALA	0	0.040	0.048	47.808	0.001	0.001	0.000	0.000	0.000	0.000
154	L	155	ASP	-1	-0.800	-0.899	50.432	-0.062	-0.062	0.000	0.000	0.000	0.000
155	L	156	SER	0	-0.049	-0.029	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	157	SER	0	-0.012	0.005	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	158	PRO	0	-0.007	-0.009	43.847	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	159	VAL	0	0.003	0.005	43.835	0.001	0.001	0.000	0.000	0.000	0.000
159	L	160	ASN	0	-0.006	-0.019	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
160	L	161	ALA	0	-0.022	-0.006	39.185	-0.006	-0.006	0.000	0.000	0.000	0.000
161	L	162	GLY	0	0.056	0.027	39.436	0.004	0.004	0.000	0.000	0.000	0.000
162	L	163	VAL	0	-0.010	-0.002	38.232	0.002	0.002	0.000	0.000	0.000	0.000
163	L	164	GLU	-1	-0.904	-0.940	34.407	-0.151	-0.151	0.000	0.000	0.000	0.000
164	L	165	THR	0	0.004	0.004	35.166	0.008	0.008	0.000	0.000	0.000	0.000
165	L	166	THR	0	-0.033	-0.002	33.466	-0.006	-0.006	0.000	0.000	0.000	0.000
166	L	167	LYS	1	0.978	0.990	27.570	0.230	0.230	0.000	0.000	0.000	0.000
167	L	168	PRO	0	-0.004	-0.005	31.849	0.007	0.007	0.000	0.000	0.000	0.000
168	L	169	SER	0	-0.021	-0.015	32.317	-0.014	-0.014	0.000	0.000	0.000	0.000
169	L	170	LYS	1	0.802	0.902	33.531	0.198	0.198	0.000	0.000	0.000	0.000
170	L	171	GLN	0	0.039	0.012	35.397	0.002	0.002	0.000	0.000	0.000	0.000
171	L	172	SER	0	0.007	-0.012	38.498	-0.003	-0.003	0.000	0.000	0.000	0.000
172	L	173	ASN	0	0.005	0.009	40.033	-0.004	-0.004	0.000	0.000	0.000	0.000
173	L	174	ASN	0	-0.002	-0.016	37.352	-0.007	-0.007	0.000	0.000	0.000	0.000
174	L	175	LYS	1	0.854	0.953	38.831	0.111	0.111	0.000	0.000	0.000	0.000
175	L	176	TYR	0	-0.017	-0.010	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
176	L	177	ALA	0	0.005	0.012	37.436	0.008	0.008	0.000	0.000	0.000	0.000
177	L	178	ALA	0	-0.015	-0.015	36.981	-0.011	-0.011	0.000	0.000	0.000	0.000
178	L	179	SER	0	-0.018	-0.013	37.673	0.010	0.010	0.000	0.000	0.000	0.000
179	L	180	SER	0	-0.024	-0.013	38.027	-0.005	-0.005	0.000	0.000	0.000	0.000
180	L	181	TYR	0	0.018	0.008	39.199	0.007	0.007	0.000	0.000	0.000	0.000
181	L	182	LEU	0	0.012	0.017	40.841	-0.004	-0.004	0.000	0.000	0.000	0.000
182	L	183	SER	0	-0.030	-0.008	41.926	0.004	0.004	0.000	0.000	0.000	0.000
183	L	184	LEU	0	-0.016	-0.007	44.207	0.000	0.000	0.000	0.000	0.000	0.000
184	L	185	THR	0	-0.038	-0.041	47.354	0.001	0.001	0.000	0.000	0.000	0.000
185	L	186	PRO	0	0.036	0.002	50.018	-0.001	-0.001	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.826	-0.901	53.084	-0.055	-0.055	0.000	0.000	0.000	0.000
187	L	188	GLN	0	0.041	0.022	47.382	0.000	0.000	0.000	0.000	0.000	0.000
188	L	189	TRP	0	0.018	0.022	52.203	0.000	0.000	0.000	0.000	0.000	0.000
189	L	190	LYS	1	0.927	0.942	53.461	0.052	0.052	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.023	0.007	54.990	0.002	0.002	0.000	0.000	0.000	0.000
191	L	192	HIS	0	-0.105	-0.039	52.177	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	193	LYS	1	0.915	0.937	55.946	0.063	0.063	0.000	0.000	0.000	0.000
193	L	194	SER	0	-0.025	-0.020	54.849	0.001	0.001	0.000	0.000	0.000	0.000
194	L	195	TYR	0	-0.010	-0.018	48.545	-0.002	-0.002	0.000	0.000	0.000	0.000
195	L	196	SER	0	0.018	-0.004	49.549	0.002	0.002	0.000	0.000	0.000	0.000
196	L	198	GLN	0	-0.060	-0.056	44.949	-0.001	-0.001	0.000	0.000	0.000	0.000
197	L	199	VAL	0	0.011	0.006	42.189	-0.005	-0.005	0.000	0.000	0.000	0.000
198	L	200	THR	0	0.015	0.004	41.282	0.004	0.004	0.000	0.000	0.000	0.000
199	L	201	HIS	1	0.830	0.892	39.176	0.137	0.137	0.000	0.000	0.000	0.000
200	L	202	GLU	-1	-0.856	-0.903	38.458	-0.151	-0.151	0.000	0.000	0.000	0.000
201	L	203	GLY	0	0.019	-0.001	41.599	0.004	0.004	0.000	0.000	0.000	0.000
202	L	204	SER	0	-0.030	0.005	44.330	0.007	0.007	0.000	0.000	0.000	0.000
203	L	205	THR	0	0.029	0.006	44.811	-0.007	-0.007	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.019	0.012	46.716	0.005	0.005	0.000	0.000	0.000	0.000
205	L	207	GLU	-1	-0.761	-0.858	47.547	-0.089	-0.089	0.000	0.000	0.000	0.000
206	L	208	LYS	1	0.835	0.929	49.365	0.088	0.088	0.000	0.000	0.000	0.000
207	L	209	THR	0	0.022	-0.012	50.791	-0.002	-0.002	0.000	0.000	0.000	0.000
208	L	210	VAL	0	-0.021	-0.011	51.676	0.001	0.001	0.000	0.000	0.000	0.000
209	L	211	ALA	0	0.075	0.042	54.449	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	212	PRO	0	-0.020	-0.012	56.240	0.001	0.001	0.000	0.000	0.000	0.000
211	L	213	ALA	0	0.007	-0.001	58.266	0.001	0.001	0.000	0.000	0.000	0.000
212	L	214	GLU	-1	-0.974	-0.952	60.564	-0.055	-0.055	0.000	0.000	0.000	0.000
213	L	215	CYS	0	-0.058	-0.052	62.619	0.001	0.001	0.000	0.000	0.000	0.000
214	L	216	SER	0	0.013	0.022	65.011	0.001	0.001	0.000	0.000	0.000	0.000

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