FMO DATABASE

FMODB ID: 37NNL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1997385.976376
FMO2-HF: Nuclear repulsion	1917679.551236
FMO2-HF: Total energy	-79706.42514
FMO2-MP2: Total energy	-79939.581325

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.
-2.236	0.337	13.208	-8.392	-7.391	-0.013

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 : -0.004 / q_NPA : -0.014

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	0.064	0.006	3.755	-3.126	1.114	-0.043	-2.356	-1.842	0.010
4	L	4	LEU	0	0.020	0.011	7.049	0.108	0.108	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.002	0.013	10.240	0.058	0.058	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.020	-0.033	13.551	-0.017	-0.017	0.000	0.000	0.000	0.000
7	L	7	PRO	0	0.003	0.022	16.814	-0.007	-0.007	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.101	0.049	19.620	0.011	0.011	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.071	-0.028	21.363	0.026	0.026	0.000	0.000	0.000	0.000
10	L	10	VAL	0	0.029	0.009	24.152	0.000	0.000	0.000	0.000	0.000	0.000
11	L	11	SER	0	0.046	0.024	26.858	0.009	0.009	0.000	0.000	0.000	0.000
12	L	12	GLY	0	0.004	0.005	30.467	-0.002	-0.002	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.027	-0.005	33.030	0.002	0.002	0.000	0.000	0.000	0.000
14	L	14	PRO	0	0.136	0.050	36.063	-0.003	-0.003	0.000	0.000	0.000	0.000
15	L	15	GLY	0	-0.063	-0.028	37.336	0.004	0.004	0.000	0.000	0.000	0.000
16	L	16	GLN	0	-0.007	0.007	32.927	0.006	0.006	0.000	0.000	0.000	0.000
17	L	17	ARG	1	0.976	0.984	28.663	0.168	0.168	0.000	0.000	0.000	0.000
18	L	18	VAL	0	-0.042	-0.008	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000
19	L	19	THR	0	-0.010	-0.014	23.889	0.011	0.011	0.000	0.000	0.000	0.000
20	L	20	ILE	0	0.003	0.003	20.087	-0.007	-0.007	0.000	0.000	0.000	0.000
21	L	21	SER	0	0.022	0.010	18.822	-0.003	-0.003	0.000	0.000	0.000	0.000
22	L	22	CYS	0	-0.041	-0.012	13.847	-0.034	-0.034	0.000	0.000	0.000	0.000
23	L	23	THR	0	-0.020	-0.005	13.917	0.050	0.050	0.000	0.000	0.000	0.000
24	L	24	GLY	0	0.055	0.025	10.203	-0.116	-0.116	0.000	0.000	0.000	0.000
25	L	25	SER	0	0.019	0.001	7.157	0.073	0.073	0.000	0.000	0.000	0.000
26	L	26	ASN	0	0.028	-0.019	9.197	-0.062	-0.062	0.000	0.000	0.000	0.000
27	L	27	SER	0	-0.003	0.002	3.928	-0.546	-0.400	-0.001	-0.019	-0.127	0.000
28	L	28	ASN	0	0.029	0.032	5.483	0.338	0.338	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.001	0.010	7.638	0.290	0.290	0.000	0.000	0.000	0.000
30	L	30	GLY	0	-0.026	-0.022	10.542	0.144	0.144	0.000	0.000	0.000	0.000
31	L	31	ALA	0	-0.044	-0.006	8.789	0.118	0.118	0.000	0.000	0.000	0.000
32	L	32	GLY	0	-0.009	-0.003	10.822	0.117	0.117	0.000	0.000	0.000	0.000
33	L	33	PHE	0	-0.054	-0.012	7.552	0.009	0.009	0.000	0.000	0.000	0.000
34	L	34	THR	0	0.019	0.002	11.879	-0.035	-0.035	0.000	0.000	0.000	0.000
35	L	35	VAL	0	-0.031	-0.006	12.850	-0.073	-0.073	0.000	0.000	0.000	0.000
36	L	36	HIS	0	0.011	0.031	14.856	0.061	0.061	0.000	0.000	0.000	0.000
37	L	37	TRP	0	0.029	0.001	16.282	-0.069	-0.069	0.000	0.000	0.000	0.000
38	L	38	TYR	0	-0.008	-0.029	16.017	0.052	0.052	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.008	-0.029	20.705	-0.010	-0.010	0.000	0.000	0.000	0.000
40	L	40	HIS	0	-0.074	-0.048	22.354	-0.010	-0.010	0.000	0.000	0.000	0.000
41	L	41	LEU	0	0.146	0.083	24.378	-0.010	-0.010	0.000	0.000	0.000	0.000
42	L	42	PRO	0	0.056	0.038	24.609	0.012	0.012	0.000	0.000	0.000	0.000
43	L	43	GLY	0	-0.045	-0.001	26.238	0.005	0.005	0.000	0.000	0.000	0.000
44	L	44	THR	0	-0.061	-0.083	27.569	0.017	0.017	0.000	0.000	0.000	0.000
45	L	45	ALA	0	0.028	0.032	24.930	-0.015	-0.015	0.000	0.000	0.000	0.000
46	L	46	PRO	0	-0.042	-0.029	20.528	0.007	0.007	0.000	0.000	0.000	0.000
47	L	47	LYS	1	1.005	1.024	23.409	0.174	0.174	0.000	0.000	0.000	0.000
48	L	48	LEU	0	-0.009	0.006	20.338	-0.019	-0.019	0.000	0.000	0.000	0.000
49	L	49	LEU	0	-0.030	-0.028	22.259	0.017	0.017	0.000	0.000	0.000	0.000
50	L	50	ILE	0	-0.012	-0.021	20.897	0.018	0.018	0.000	0.000	0.000	0.000
51	L	51	PHE	0	0.017	-0.008	19.486	-0.028	-0.028	0.000	0.000	0.000	0.000
52	L	52	ALA	0	0.031	0.007	18.088	0.019	0.019	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.031	-0.013	17.106	-0.013	-0.013	0.000	0.000	0.000	0.000
54	L	54	THR	0	-0.010	-0.017	19.492	-0.011	-0.011	0.000	0.000	0.000	0.000
55	L	55	ASN	0	-0.029	0.001	22.520	0.027	0.027	0.000	0.000	0.000	0.000
56	L	56	ARG	1	0.918	0.995	23.921	0.116	0.116	0.000	0.000	0.000	0.000
57	L	57	PRO	0	0.021	0.034	25.034	0.013	0.013	0.000	0.000	0.000	0.000
58	L	58	SER	0	0.049	0.027	27.858	0.000	0.000	0.000	0.000	0.000	0.000
59	L	59	GLY	0	0.001	-0.010	31.181	0.000	0.000	0.000	0.000	0.000	0.000
60	L	60	VAL	0	-0.070	-0.026	27.004	-0.004	-0.004	0.000	0.000	0.000	0.000
61	L	61	PRO	0	0.005	-0.010	30.339	0.005	0.005	0.000	0.000	0.000	0.000
62	L	62	ASP	-1	-0.896	-0.977	30.801	-0.111	-0.111	0.000	0.000	0.000	0.000
63	L	63	ARG	1	0.859	0.898	31.887	0.137	0.137	0.000	0.000	0.000	0.000
64	L	64	PHE	0	0.005	0.036	26.532	-0.009	-0.009	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.025	-0.020	26.437	0.010	0.010	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.041	0.024	22.453	-0.017	-0.017	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.037	-0.009	21.733	0.021	0.021	0.000	0.000	0.000	0.000
68	L	68	LYS	1	0.975	0.967	15.438	0.255	0.255	0.000	0.000	0.000	0.000
69	L	69	SER	0	-0.020	0.000	18.478	0.040	0.040	0.000	0.000	0.000	0.000
70	L	70	GLY	0	0.069	0.043	17.185	-0.036	-0.036	0.000	0.000	0.000	0.000
71	L	71	THR	0	0.005	0.004	12.542	0.027	0.027	0.000	0.000	0.000	0.000
72	L	72	SER	0	0.005	-0.005	13.637	-0.112	-0.112	0.000	0.000	0.000	0.000
73	L	73	ALA	0	-0.008	-0.008	15.949	0.057	0.057	0.000	0.000	0.000	0.000
74	L	74	SER	0	-0.055	-0.032	17.445	-0.023	-0.023	0.000	0.000	0.000	0.000
75	L	75	LEU	0	0.039	0.035	20.439	0.019	0.019	0.000	0.000	0.000	0.000
76	L	76	ALA	0	-0.052	-0.025	22.734	-0.002	-0.002	0.000	0.000	0.000	0.000
77	L	77	ILE	0	0.042	0.025	26.136	0.005	0.005	0.000	0.000	0.000	0.000
78	L	78	THR	0	-0.040	-0.034	29.105	0.001	0.001	0.000	0.000	0.000	0.000
79	L	79	GLY	0	0.044	0.021	32.787	0.002	0.002	0.000	0.000	0.000	0.000
80	L	80	LEU	0	-0.082	-0.031	30.639	0.001	0.001	0.000	0.000	0.000	0.000
81	L	81	GLN	0	0.050	0.023	33.996	0.009	0.009	0.000	0.000	0.000	0.000
82	L	82	ALA	0	0.046	0.031	34.114	-0.008	-0.008	0.000	0.000	0.000	0.000
83	L	83	GLU	-1	-0.875	-0.946	34.111	-0.130	-0.130	0.000	0.000	0.000	0.000
84	L	84	ASP	-1	-0.855	-0.895	30.192	-0.161	-0.161	0.000	0.000	0.000	0.000
85	L	85	GLU	-1	-0.863	-0.922	29.280	-0.183	-0.183	0.000	0.000	0.000	0.000
86	L	86	ALA	0	-0.059	-0.032	26.689	0.003	0.003	0.000	0.000	0.000	0.000
87	L	87	ASP	-1	-0.838	-0.914	21.878	-0.300	-0.300	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.034	-0.018	21.406	0.014	0.014	0.000	0.000	0.000	0.000
89	L	89	TYR	0	-0.012	0.020	16.074	-0.030	-0.030	0.000	0.000	0.000	0.000
90	L	91	GLN	0	0.028	0.038	11.683	0.010	0.010	0.000	0.000	0.000	0.000
91	L	92	SER	0	-0.021	-0.045	9.026	0.055	0.055	0.000	0.000	0.000	0.000
92	L	93	TYR	0	0.006	0.003	7.664	0.010	0.010	0.000	0.000	0.000	0.000
93	L	94	ASP	-1	-0.710	-0.853	2.649	-5.446	-2.191	1.030	-2.357	-1.928	-0.028
94	L	95	SER	0	0.036	0.002	4.833	0.407	0.407	0.000	0.000	0.000	0.000
95	L	96	SER	0	-0.049	-0.008	4.617	1.086	1.287	-0.001	-0.010	-0.190	0.000
96	L	97	LEU	0	-0.072	-0.030	7.030	-0.195	-0.195	0.000	0.000	0.000	0.000
97	L	98	SER	0	0.029	0.047	5.353	0.059	0.059	0.000	0.000	0.000	0.000
98	L	99	ALA	0	-0.015	-0.018	7.398	-0.072	-0.072	0.000	0.000	0.000	0.000
99	L	100	ARG	1	0.770	0.874	1.772	3.890	-1.379	12.223	-3.650	-3.304	0.005
100	L	101	PHE	0	0.028	0.017	8.275	0.092	0.092	0.000	0.000	0.000	0.000
101	L	102	GLY	0	0.015	0.020	10.660	-0.148	-0.148	0.000	0.000	0.000	0.000
102	L	103	GLY	0	-0.024	-0.018	12.631	0.047	0.047	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.018	0.021	14.968	0.048	0.048	0.000	0.000	0.000	0.000
104	L	105	THR	0	-0.067	-0.033	18.220	-0.015	-0.015	0.000	0.000	0.000	0.000
105	L	106	ARG	1	0.862	0.914	21.281	0.275	0.275	0.000	0.000	0.000	0.000
106	L	107	LEU	0	-0.070	-0.042	24.647	0.001	0.001	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.053	-0.039	27.284	0.010	0.010	0.000	0.000	0.000	0.000
108	L	109	VAL	0	-0.003	0.003	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
109	L	110	LEU	0	-0.017	-0.011	33.805	0.007	0.007	0.000	0.000	0.000	0.000
110	L	111	GLY	0	0.041	0.003	36.642	0.003	0.003	0.000	0.000	0.000	0.000
111	L	112	GLN	0	-0.005	0.037	36.406	0.006	0.006	0.000	0.000	0.000	0.000
112	L	113	PRO	0	0.010	0.016	41.128	-0.003	-0.003	0.000	0.000	0.000	0.000
113	L	114	LYS	1	0.894	0.946	42.247	0.112	0.112	0.000	0.000	0.000	0.000
114	L	115	ALA	0	-0.026	-0.009	42.792	0.005	0.005	0.000	0.000	0.000	0.000
115	L	116	ALA	0	-0.017	-0.011	43.310	-0.006	-0.006	0.000	0.000	0.000	0.000
116	L	117	PRO	0	0.031	0.004	42.548	0.001	0.001	0.000	0.000	0.000	0.000
117	L	118	SER	0	0.026	0.041	44.974	0.005	0.005	0.000	0.000	0.000	0.000
118	L	119	VAL	0	-0.031	-0.026	45.134	-0.004	-0.004	0.000	0.000	0.000	0.000
119	L	120	THR	0	-0.018	-0.015	47.062	0.005	0.005	0.000	0.000	0.000	0.000
120	L	121	LEU	0	-0.056	-0.010	47.620	-0.004	-0.004	0.000	0.000	0.000	0.000
121	L	122	PHE	0	0.003	0.003	48.672	0.003	0.003	0.000	0.000	0.000	0.000
122	L	123	PRO	0	0.026	0.021	49.758	-0.003	-0.003	0.000	0.000	0.000	0.000
123	L	124	PRO	0	0.050	0.016	50.932	0.000	0.000	0.000	0.000	0.000	0.000
124	L	125	SER	0	0.044	0.034	52.125	0.002	0.002	0.000	0.000	0.000	0.000
125	L	126	SER	0	0.048	-0.003	54.347	0.000	0.000	0.000	0.000	0.000	0.000
126	L	127	GLU	-1	-0.908	-0.952	54.397	-0.053	-0.053	0.000	0.000	0.000	0.000
127	L	128	GLU	-1	-0.856	-0.877	47.954	-0.074	-0.074	0.000	0.000	0.000	0.000
128	L	129	LEU	0	0.010	0.000	52.562	0.000	0.000	0.000	0.000	0.000	0.000
129	L	130	GLN	0	-0.073	-0.029	54.666	0.002	0.002	0.000	0.000	0.000	0.000
130	L	131	ALA	0	-0.087	-0.029	52.129	0.002	0.002	0.000	0.000	0.000	0.000
131	L	132	ASN	0	-0.022	-0.019	51.896	0.000	0.000	0.000	0.000	0.000	0.000
132	L	133	LYS	1	0.905	0.936	46.434	0.065	0.065	0.000	0.000	0.000	0.000
133	L	134	ALA	0	-0.007	-0.001	48.857	0.002	0.002	0.000	0.000	0.000	0.000
134	L	135	THR	0	-0.023	-0.045	44.702	-0.004	-0.004	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.050	-0.006	46.506	0.003	0.003	0.000	0.000	0.000	0.000
136	L	137	VAL	0	0.014	-0.003	44.534	-0.005	-0.005	0.000	0.000	0.000	0.000
137	L	138	CYS	0	-0.066	0.004	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
138	L	139	LEU	0	-0.002	-0.013	42.999	-0.006	-0.006	0.000	0.000	0.000	0.000
139	L	140	ILE	0	0.036	0.014	40.528	0.003	0.003	0.000	0.000	0.000	0.000
140	L	141	SER	0	-0.032	-0.024	41.499	-0.004	-0.004	0.000	0.000	0.000	0.000
141	L	142	ASP	-1	-0.844	-0.929	42.696	-0.095	-0.095	0.000	0.000	0.000	0.000
142	L	143	PHE	0	-0.020	-0.004	37.230	0.001	0.001	0.000	0.000	0.000	0.000
143	L	144	TYR	0	-0.027	-0.063	36.146	-0.009	-0.009	0.000	0.000	0.000	0.000
144	L	145	PRO	0	0.059	0.005	36.107	0.007	0.007	0.000	0.000	0.000	0.000
145	L	146	GLY	0	-0.011	0.009	34.378	0.006	0.006	0.000	0.000	0.000	0.000
146	L	147	ALA	0	0.009	0.001	33.758	-0.009	-0.009	0.000	0.000	0.000	0.000
147	L	148	VAL	0	-0.045	-0.022	35.142	0.009	0.009	0.000	0.000	0.000	0.000
148	L	149	THR	0	0.023	0.019	36.189	-0.008	-0.008	0.000	0.000	0.000	0.000
149	L	150	VAL	0	0.017	-0.001	37.996	0.007	0.007	0.000	0.000	0.000	0.000
150	L	151	ALA	0	-0.023	-0.007	39.473	-0.003	-0.003	0.000	0.000	0.000	0.000
151	L	152	TRP	0	0.081	0.026	41.303	0.007	0.007	0.000	0.000	0.000	0.000
152	L	153	LYS	1	0.852	0.922	44.515	0.081	0.081	0.000	0.000	0.000	0.000
153	L	154	ALA	0	0.054	0.046	47.609	0.001	0.001	0.000	0.000	0.000	0.000
154	L	155	ASP	-1	-0.833	-0.934	50.241	-0.061	-0.061	0.000	0.000	0.000	0.000
155	L	156	SER	0	-0.050	-0.036	51.669	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	157	SER	0	0.005	-0.003	48.276	-0.002	-0.002	0.000	0.000	0.000	0.000
157	L	158	PRO	0	-0.035	-0.022	43.686	0.000	0.000	0.000	0.000	0.000	0.000
158	L	159	VAL	0	-0.001	0.020	43.295	0.001	0.001	0.000	0.000	0.000	0.000
159	L	160	ASN	0	0.012	-0.014	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
160	L	161	ALA	0	-0.041	-0.012	39.005	-0.005	-0.005	0.000	0.000	0.000	0.000
161	L	162	GLY	0	0.059	0.028	39.352	0.004	0.004	0.000	0.000	0.000	0.000
162	L	163	VAL	0	0.005	0.005	37.776	0.003	0.003	0.000	0.000	0.000	0.000
163	L	164	GLU	-1	-0.915	-0.940	34.679	-0.145	-0.145	0.000	0.000	0.000	0.000
164	L	165	THR	0	0.010	0.008	35.256	0.009	0.009	0.000	0.000	0.000	0.000
165	L	166	THR	0	-0.020	0.009	33.537	-0.006	-0.006	0.000	0.000	0.000	0.000
166	L	167	LYS	1	0.969	0.979	27.911	0.206	0.206	0.000	0.000	0.000	0.000
167	L	168	PRO	0	0.009	-0.004	32.114	0.005	0.005	0.000	0.000	0.000	0.000
168	L	169	SER	0	-0.042	-0.025	32.335	-0.011	-0.011	0.000	0.000	0.000	0.000
169	L	170	LYS	1	0.884	0.955	32.919	0.168	0.168	0.000	0.000	0.000	0.000
170	L	171	GLN	0	0.065	0.016	35.374	0.000	0.000	0.000	0.000	0.000	0.000
171	L	172	SER	0	0.012	-0.007	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
172	L	173	ASN	0	-0.012	0.016	39.970	-0.003	-0.003	0.000	0.000	0.000	0.000
173	L	174	ASN	0	-0.022	-0.026	37.347	-0.005	-0.005	0.000	0.000	0.000	0.000
174	L	175	LYS	1	0.932	0.995	38.809	0.094	0.094	0.000	0.000	0.000	0.000
175	L	176	TYR	0	-0.026	-0.013	32.328	-0.003	-0.003	0.000	0.000	0.000	0.000
176	L	177	ALA	0	0.049	0.033	37.451	0.007	0.007	0.000	0.000	0.000	0.000
177	L	178	ALA	0	-0.041	-0.029	36.978	-0.010	-0.010	0.000	0.000	0.000	0.000
178	L	179	SER	0	0.036	0.012	37.723	0.009	0.009	0.000	0.000	0.000	0.000
179	L	180	SER	0	-0.072	-0.044	38.090	-0.005	-0.005	0.000	0.000	0.000	0.000
180	L	181	TYR	0	0.010	0.011	39.255	0.007	0.007	0.000	0.000	0.000	0.000
181	L	182	LEU	0	0.018	0.014	40.935	-0.004	-0.004	0.000	0.000	0.000	0.000
182	L	183	SER	0	-0.028	-0.007	42.300	0.005	0.005	0.000	0.000	0.000	0.000
183	L	184	LEU	0	-0.004	-0.002	44.305	-0.001	-0.001	0.000	0.000	0.000	0.000
184	L	185	THR	0	-0.041	-0.015	47.400	0.001	0.001	0.000	0.000	0.000	0.000
185	L	186	PRO	0	0.057	-0.002	50.068	-0.001	-0.001	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.845	-0.916	53.430	-0.055	-0.055	0.000	0.000	0.000	0.000
187	L	188	GLN	0	0.034	0.008	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
188	L	189	TRP	0	0.024	0.022	52.224	0.000	0.000	0.000	0.000	0.000	0.000
189	L	190	LYS	1	0.889	0.922	53.461	0.054	0.054	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.024	0.005	55.111	0.001	0.001	0.000	0.000	0.000	0.000
191	L	192	HIS	0	-0.073	-0.019	51.893	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	193	LYS	1	0.953	0.979	55.803	0.060	0.060	0.000	0.000	0.000	0.000
193	L	194	SER	0	-0.053	-0.028	54.709	0.000	0.000	0.000	0.000	0.000	0.000
194	L	195	TYR	0	0.028	0.006	48.390	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	196	SER	0	0.035	0.037	49.375	0.002	0.002	0.000	0.000	0.000	0.000
196	L	198	GLN	0	-0.021	-0.035	44.735	0.000	0.000	0.000	0.000	0.000	0.000
197	L	199	VAL	0	0.002	-0.001	42.481	-0.005	-0.005	0.000	0.000	0.000	0.000
198	L	200	THR	0	0.033	0.023	40.828	0.003	0.003	0.000	0.000	0.000	0.000
199	L	201	HIS	1	0.819	0.887	39.222	0.120	0.120	0.000	0.000	0.000	0.000
200	L	202	GLU	-1	-0.904	-0.945	38.399	-0.130	-0.130	0.000	0.000	0.000	0.000
201	L	203	GLY	0	0.015	-0.002	41.438	0.004	0.004	0.000	0.000	0.000	0.000
202	L	204	SER	0	0.011	0.012	44.146	0.006	0.006	0.000	0.000	0.000	0.000
203	L	205	THR	0	0.012	0.002	44.660	-0.006	-0.006	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.023	0.004	46.624	0.004	0.004	0.000	0.000	0.000	0.000
205	L	207	GLU	-1	-0.849	-0.938	47.464	-0.083	-0.083	0.000	0.000	0.000	0.000
206	L	208	LYS	1	0.886	0.963	49.347	0.079	0.079	0.000	0.000	0.000	0.000
207	L	209	THR	0	0.025	-0.032	50.761	-0.002	-0.002	0.000	0.000	0.000	0.000
208	L	210	VAL	0	-0.038	-0.014	51.766	0.002	0.002	0.000	0.000	0.000	0.000
209	L	211	ALA	0	0.083	0.045	54.436	-0.002	-0.002	0.000	0.000	0.000	0.000
210	L	212	PRO	0	-0.036	-0.024	55.965	0.001	0.001	0.000	0.000	0.000	0.000
211	L	213	ALA	0	0.018	0.012	58.318	0.001	0.001	0.000	0.000	0.000	0.000
212	L	214	GLU	-1	-0.968	-0.950	60.216	-0.053	-0.053	0.000	0.000	0.000	0.000
213	L	215	CYS	0	-0.040	-0.051	62.648	0.001	0.001	0.000	0.000	0.000	0.000
214	L	216	SER	0	-0.014	0.013	65.098	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)