FMO DATABASE

FMODB ID: 9MYY2

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	OptAll
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	-1999968.435748
FMO2-HF: Nuclear repulsion	1920258.497538
FMO2-HF: Total energy	-79709.93821
FMO2-MP2: Total energy	-79942.89066

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.
-4.275	2.032	2.553	-4.033	-4.826	-0.016

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 : -0.007 / 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	0.040	0.017	3.852	-1.225	1.313	-0.021	-1.378	-1.140	0.004
4	L	4	LEU	0	0.002	0.000	7.285	0.063	0.063	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.020	0.008	10.498	0.123	0.123	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.018	-0.022	13.760	-0.014	-0.014	0.000	0.000	0.000	0.000
7	L	7	PRO	0	0.001	0.027	17.146	-0.006	-0.006	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.079	0.046	20.609	0.006	0.006	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.003	-0.005	21.649	0.021	0.021	0.000	0.000	0.000	0.000
10	L	10	VAL	0	-0.045	-0.020	24.307	-0.003	-0.003	0.000	0.000	0.000	0.000
11	L	11	SER	0	-0.038	-0.050	27.002	0.013	0.013	0.000	0.000	0.000	0.000
12	L	12	GLY	0	0.028	0.010	30.704	-0.002	-0.002	0.000	0.000	0.000	0.000
13	L	13	ALA	0	0.015	0.010	33.595	0.001	0.001	0.000	0.000	0.000	0.000
14	L	14	PRO	0	0.040	0.002	36.599	-0.003	-0.003	0.000	0.000	0.000	0.000
15	L	15	GLY	0	-0.010	0.007	37.771	0.006	0.006	0.000	0.000	0.000	0.000
16	L	16	GLN	0	-0.032	-0.007	33.271	0.006	0.006	0.000	0.000	0.000	0.000
17	L	17	ARG	1	0.938	0.957	27.751	0.230	0.230	0.000	0.000	0.000	0.000
18	L	18	VAL	0	-0.011	0.002	28.385	0.000	0.000	0.000	0.000	0.000	0.000
19	L	19	THR	0	-0.009	-0.016	23.881	0.017	0.017	0.000	0.000	0.000	0.000
20	L	20	ILE	0	-0.002	0.021	20.274	-0.002	-0.002	0.000	0.000	0.000	0.000
21	L	21	SER	0	0.012	0.012	19.459	0.010	0.010	0.000	0.000	0.000	0.000
22	L	22	CYS	0	-0.062	-0.024	14.190	-0.038	-0.038	0.000	0.000	0.000	0.000
23	L	23	THR	0	-0.010	-0.002	13.776	0.067	0.067	0.000	0.000	0.000	0.000
24	L	24	GLY	0	0.060	0.030	10.122	-0.151	-0.151	0.000	0.000	0.000	0.000
25	L	25	SER	0	-0.001	-0.012	6.779	0.144	0.144	0.000	0.000	0.000	0.000
26	L	26	ASN	0	0.034	-0.005	9.027	-0.150	-0.150	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.009	0.025	3.712	-0.826	-0.626	0.000	-0.027	-0.172	0.000
28	L	28	ASN	0	0.046	0.021	5.694	0.316	0.316	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.044	0.026	7.636	0.361	0.361	0.000	0.000	0.000	0.000
30	L	30	GLY	0	-0.052	-0.037	10.523	0.201	0.201	0.000	0.000	0.000	0.000
31	L	31	ALA	0	-0.042	-0.007	8.326	0.138	0.138	0.000	0.000	0.000	0.000
32	L	32	GLY	0	0.002	0.009	10.432	0.162	0.162	0.000	0.000	0.000	0.000
33	L	33	PHE	0	-0.043	-0.009	7.792	0.003	0.003	0.000	0.000	0.000	0.000
34	L	34	THR	0	0.005	0.002	11.857	-0.051	-0.051	0.000	0.000	0.000	0.000
35	L	35	VAL	0	-0.012	-0.004	13.094	-0.108	-0.108	0.000	0.000	0.000	0.000
36	L	36	HIS	0	0.009	0.016	15.068	0.095	0.095	0.000	0.000	0.000	0.000
37	L	37	TRP	0	0.010	-0.011	16.614	-0.087	-0.087	0.000	0.000	0.000	0.000
38	L	38	TYR	0	-0.007	-0.014	16.457	0.068	0.068	0.000	0.000	0.000	0.000
39	L	39	GLN	0	0.048	0.022	21.021	-0.009	-0.009	0.000	0.000	0.000	0.000
40	L	40	HIS	0	-0.032	-0.025	22.823	-0.012	-0.012	0.000	0.000	0.000	0.000
41	L	41	LEU	0	0.096	0.051	24.806	-0.003	-0.003	0.000	0.000	0.000	0.000
42	L	42	PRO	0	0.026	0.000	25.048	0.012	0.012	0.000	0.000	0.000	0.000
43	L	43	GLY	0	-0.012	0.018	26.908	0.005	0.005	0.000	0.000	0.000	0.000
44	L	44	THR	0	-0.031	-0.025	28.351	0.020	0.020	0.000	0.000	0.000	0.000
45	L	45	ALA	0	0.023	0.018	25.495	-0.018	-0.018	0.000	0.000	0.000	0.000
46	L	46	PRO	0	-0.011	-0.016	21.013	0.007	0.007	0.000	0.000	0.000	0.000
47	L	47	LYS	1	0.916	0.972	23.566	0.242	0.242	0.000	0.000	0.000	0.000
48	L	48	LEU	0	-0.009	-0.005	20.502	-0.021	-0.021	0.000	0.000	0.000	0.000
49	L	49	LEU	0	-0.060	-0.025	22.506	0.025	0.025	0.000	0.000	0.000	0.000
50	L	50	ILE	0	0.001	-0.012	21.234	0.022	0.022	0.000	0.000	0.000	0.000
51	L	51	PHE	0	0.026	0.006	19.583	-0.039	-0.039	0.000	0.000	0.000	0.000
52	L	52	ALA	0	0.019	-0.002	18.396	0.022	0.022	0.000	0.000	0.000	0.000
53	L	53	ASN	0	0.006	0.001	17.089	-0.020	-0.020	0.000	0.000	0.000	0.000
54	L	54	THR	0	-0.024	-0.022	19.481	-0.015	-0.015	0.000	0.000	0.000	0.000
55	L	55	ASN	0	-0.058	-0.003	22.604	0.037	0.037	0.000	0.000	0.000	0.000
56	L	56	ARG	1	0.857	0.919	24.181	0.152	0.152	0.000	0.000	0.000	0.000
57	L	57	PRO	0	-0.007	0.011	25.273	0.017	0.017	0.000	0.000	0.000	0.000
58	L	58	SER	0	0.025	-0.005	27.953	0.000	0.000	0.000	0.000	0.000	0.000
59	L	59	GLY	0	0.033	0.015	31.746	0.003	0.003	0.000	0.000	0.000	0.000
60	L	60	VAL	0	-0.075	-0.017	27.078	-0.004	-0.004	0.000	0.000	0.000	0.000
61	L	61	PRO	0	0.003	0.002	30.481	0.008	0.008	0.000	0.000	0.000	0.000
62	L	62	ASP	-1	-0.810	-0.929	31.528	-0.159	-0.159	0.000	0.000	0.000	0.000
63	L	63	ARG	1	0.743	0.847	32.278	0.180	0.180	0.000	0.000	0.000	0.000
64	L	64	PHE	0	0.019	0.023	27.135	-0.012	-0.012	0.000	0.000	0.000	0.000
65	L	65	SER	0	0.000	-0.001	26.873	0.014	0.014	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.041	0.017	22.730	-0.024	-0.024	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.024	-0.010	21.649	0.030	0.030	0.000	0.000	0.000	0.000
68	L	68	LYS	1	0.888	0.926	14.730	0.406	0.406	0.000	0.000	0.000	0.000
69	L	69	SER	0	-0.002	0.003	18.523	0.054	0.054	0.000	0.000	0.000	0.000
70	L	70	GLY	0	0.071	0.043	17.107	-0.051	-0.051	0.000	0.000	0.000	0.000
71	L	71	THR	0	-0.017	-0.006	12.125	0.061	0.061	0.000	0.000	0.000	0.000
72	L	72	SER	0	0.020	0.006	13.256	-0.172	-0.172	0.000	0.000	0.000	0.000
73	L	73	ALA	0	0.012	0.002	15.796	0.067	0.067	0.000	0.000	0.000	0.000
74	L	74	SER	0	-0.023	-0.014	17.806	-0.023	-0.023	0.000	0.000	0.000	0.000
75	L	75	LEU	0	0.019	0.042	20.972	0.032	0.032	0.000	0.000	0.000	0.000
76	L	76	ALA	0	-0.027	-0.030	22.788	-0.001	-0.001	0.000	0.000	0.000	0.000
77	L	77	ILE	0	0.027	0.025	26.137	0.008	0.008	0.000	0.000	0.000	0.000
78	L	78	THR	0	-0.001	-0.008	29.334	0.007	0.007	0.000	0.000	0.000	0.000
79	L	79	GLY	0	0.060	0.031	33.129	0.000	0.000	0.000	0.000	0.000	0.000
80	L	80	LEU	0	-0.078	-0.027	31.028	0.000	0.000	0.000	0.000	0.000	0.000
81	L	81	GLN	0	0.027	0.023	34.314	0.011	0.011	0.000	0.000	0.000	0.000
82	L	82	ALA	0	0.045	0.025	34.485	-0.011	-0.011	0.000	0.000	0.000	0.000
83	L	83	GLU	-1	-0.871	-0.950	34.292	-0.168	-0.168	0.000	0.000	0.000	0.000
84	L	84	ASP	-1	-0.757	-0.841	30.402	-0.214	-0.214	0.000	0.000	0.000	0.000
85	L	85	GLU	-1	-0.824	-0.886	29.466	-0.236	-0.236	0.000	0.000	0.000	0.000
86	L	86	ALA	0	-0.028	-0.011	26.761	0.003	0.003	0.000	0.000	0.000	0.000
87	L	87	ASP	-1	-0.813	-0.883	22.555	-0.361	-0.361	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.051	-0.047	21.779	0.010	0.010	0.000	0.000	0.000	0.000
89	L	89	TYR	0	0.010	0.020	16.671	-0.040	-0.040	0.000	0.000	0.000	0.000
90	L	91	GLN	0	0.008	-0.005	11.914	0.009	0.009	0.000	0.000	0.000	0.000
91	L	92	SER	0	0.002	-0.006	9.520	0.057	0.057	0.000	0.000	0.000	0.000
92	L	93	TYR	0	0.004	0.010	8.003	0.039	0.039	0.000	0.000	0.000	0.000
93	L	94	ASP	-1	-0.723	-0.834	2.700	-6.475	-3.949	0.694	-1.607	-1.612	-0.018
94	L	95	SER	0	0.014	0.004	4.149	-0.543	-0.321	-0.001	-0.034	-0.186	0.000
95	L	96	SER	0	-0.020	-0.019	3.700	0.118	0.588	0.004	-0.143	-0.332	-0.001
96	L	97	LEU	0	-0.055	-0.027	6.052	-0.164	-0.164	0.000	0.000	0.000	0.000
97	L	98	SER	0	-0.007	-0.001	5.279	-0.092	-0.092	0.000	0.000	0.000	0.000
98	L	99	ALA	0	-0.009	-0.012	7.136	-0.222	-0.222	0.000	0.000	0.000	0.000
99	L	100	ARG	1	0.779	0.885	2.267	3.044	3.395	1.877	-0.844	-1.384	-0.001
100	L	101	PHE	0	0.055	0.015	8.647	0.120	0.120	0.000	0.000	0.000	0.000
101	L	102	GLY	0	0.008	0.002	10.834	-0.205	-0.205	0.000	0.000	0.000	0.000
102	L	103	GLY	0	-0.041	-0.025	13.059	0.071	0.071	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.016	0.015	15.164	0.066	0.066	0.000	0.000	0.000	0.000
104	L	105	THR	0	-0.061	-0.049	18.407	-0.017	-0.017	0.000	0.000	0.000	0.000
105	L	106	ARG	1	0.798	0.880	21.680	0.323	0.323	0.000	0.000	0.000	0.000
106	L	107	LEU	0	-0.042	-0.011	25.194	0.004	0.004	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.009	-0.011	27.591	0.008	0.008	0.000	0.000	0.000	0.000
108	L	109	VAL	0	-0.004	0.013	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
109	L	110	LEU	0	-0.019	0.002	34.175	0.009	0.009	0.000	0.000	0.000	0.000
110	L	111	GLY	0	0.047	0.007	37.175	0.004	0.004	0.000	0.000	0.000	0.000
111	L	112	GLN	0	-0.012	-0.002	37.184	0.008	0.008	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.004	0.007	41.762	-0.003	-0.003	0.000	0.000	0.000	0.000
113	L	114	LYS	1	0.857	0.909	42.179	0.138	0.138	0.000	0.000	0.000	0.000
114	L	115	ALA	0	0.004	0.007	43.235	0.006	0.006	0.000	0.000	0.000	0.000
115	L	116	ALA	0	0.028	0.005	43.713	-0.007	-0.007	0.000	0.000	0.000	0.000
116	L	117	PRO	0	-0.016	0.002	43.296	0.000	0.000	0.000	0.000	0.000	0.000
117	L	118	SER	0	0.018	0.020	45.171	0.007	0.007	0.000	0.000	0.000	0.000
118	L	119	VAL	0	-0.002	-0.009	45.687	-0.005	-0.005	0.000	0.000	0.000	0.000
119	L	120	THR	0	-0.022	-0.003	47.526	0.007	0.007	0.000	0.000	0.000	0.000
120	L	121	LEU	0	-0.024	-0.007	47.845	-0.005	-0.005	0.000	0.000	0.000	0.000
121	L	122	PHE	0	-0.007	-0.001	48.815	0.004	0.004	0.000	0.000	0.000	0.000
122	L	123	PRO	0	0.012	0.007	50.267	-0.003	-0.003	0.000	0.000	0.000	0.000
123	L	124	PRO	0	0.042	0.023	50.948	-0.001	-0.001	0.000	0.000	0.000	0.000
124	L	125	SER	0	-0.029	-0.024	52.339	0.002	0.002	0.000	0.000	0.000	0.000
125	L	126	SER	0	0.028	-0.006	54.575	0.000	0.000	0.000	0.000	0.000	0.000
126	L	127	GLU	-1	-0.836	-0.900	54.742	-0.066	-0.066	0.000	0.000	0.000	0.000
127	L	128	GLU	-1	-0.818	-0.885	48.718	-0.085	-0.085	0.000	0.000	0.000	0.000
128	L	129	LEU	0	0.001	-0.001	52.880	0.001	0.001	0.000	0.000	0.000	0.000
129	L	130	GLN	0	-0.040	-0.015	55.127	0.003	0.003	0.000	0.000	0.000	0.000
130	L	131	ALA	0	-0.057	-0.017	52.428	0.002	0.002	0.000	0.000	0.000	0.000
131	L	132	ASN	0	-0.043	-0.026	52.167	0.000	0.000	0.000	0.000	0.000	0.000
132	L	133	LYS	1	0.865	0.924	47.096	0.075	0.075	0.000	0.000	0.000	0.000
133	L	134	ALA	0	0.024	0.004	49.196	0.003	0.003	0.000	0.000	0.000	0.000
134	L	135	THR	0	-0.032	-0.038	44.770	-0.005	-0.005	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.023	0.009	47.335	0.002	0.002	0.000	0.000	0.000	0.000
136	L	137	VAL	0	0.004	0.000	44.683	-0.006	-0.006	0.000	0.000	0.000	0.000
137	L	138	CYS	0	-0.058	-0.011	44.076	-0.001	-0.001	0.000	0.000	0.000	0.000
138	L	139	LEU	0	0.009	0.014	43.324	-0.007	-0.007	0.000	0.000	0.000	0.000
139	L	140	ILE	0	0.014	-0.001	40.639	0.004	0.004	0.000	0.000	0.000	0.000
140	L	141	SER	0	0.009	-0.011	41.948	-0.005	-0.005	0.000	0.000	0.000	0.000
141	L	142	ASP	-1	-0.750	-0.859	42.884	-0.118	-0.118	0.000	0.000	0.000	0.000
142	L	143	PHE	0	0.000	0.020	37.364	0.002	0.002	0.000	0.000	0.000	0.000
143	L	144	TYR	0	0.014	-0.002	36.812	-0.010	-0.010	0.000	0.000	0.000	0.000
144	L	145	PRO	0	0.049	0.010	36.049	0.008	0.008	0.000	0.000	0.000	0.000
145	L	146	GLY	0	0.010	-0.015	34.850	0.007	0.007	0.000	0.000	0.000	0.000
146	L	147	ALA	0	-0.011	-0.006	34.128	-0.011	-0.011	0.000	0.000	0.000	0.000
147	L	148	VAL	0	-0.038	-0.012	35.623	0.011	0.011	0.000	0.000	0.000	0.000
148	L	149	THR	0	0.014	0.019	36.750	-0.011	-0.011	0.000	0.000	0.000	0.000
149	L	150	VAL	0	0.020	-0.005	38.524	0.008	0.008	0.000	0.000	0.000	0.000
150	L	151	ALA	0	-0.010	0.004	39.796	-0.004	-0.004	0.000	0.000	0.000	0.000
151	L	152	TRP	0	0.052	0.008	42.046	0.007	0.007	0.000	0.000	0.000	0.000
152	L	153	LYS	1	0.831	0.895	45.112	0.092	0.092	0.000	0.000	0.000	0.000
153	L	154	ALA	0	0.065	0.045	48.255	0.001	0.001	0.000	0.000	0.000	0.000
154	L	155	ASP	-1	-0.705	-0.841	50.873	-0.069	-0.069	0.000	0.000	0.000	0.000
155	L	156	SER	0	-0.154	-0.092	52.077	0.001	0.001	0.000	0.000	0.000	0.000
156	L	157	SER	0	0.015	0.023	49.016	-0.002	-0.002	0.000	0.000	0.000	0.000
157	L	158	PRO	0	0.001	-0.002	44.383	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	159	VAL	0	-0.018	0.000	44.511	0.003	0.003	0.000	0.000	0.000	0.000
159	L	160	ASN	0	0.000	-0.011	38.563	0.000	0.000	0.000	0.000	0.000	0.000
160	L	161	ALA	0	0.023	0.011	39.526	-0.006	-0.006	0.000	0.000	0.000	0.000
161	L	162	GLY	0	0.046	0.021	40.417	0.003	0.003	0.000	0.000	0.000	0.000
162	L	163	VAL	0	-0.043	-0.008	38.731	0.001	0.001	0.000	0.000	0.000	0.000
163	L	164	GLU	-1	-0.856	-0.918	35.077	-0.172	-0.172	0.000	0.000	0.000	0.000
164	L	165	THR	0	-0.059	-0.038	35.703	0.008	0.008	0.000	0.000	0.000	0.000
165	L	166	THR	0	-0.016	0.011	33.963	-0.008	-0.008	0.000	0.000	0.000	0.000
166	L	167	LYS	1	0.992	0.994	28.237	0.247	0.247	0.000	0.000	0.000	0.000
167	L	168	PRO	0	-0.005	0.002	32.363	0.003	0.003	0.000	0.000	0.000	0.000
168	L	169	SER	0	-0.019	-0.014	32.612	-0.014	-0.014	0.000	0.000	0.000	0.000
169	L	170	LYS	1	0.794	0.895	34.046	0.202	0.202	0.000	0.000	0.000	0.000
170	L	171	GLN	0	0.001	-0.018	35.974	0.001	0.001	0.000	0.000	0.000	0.000
171	L	172	SER	0	0.036	0.007	38.927	-0.004	-0.004	0.000	0.000	0.000	0.000
172	L	173	ASN	0	-0.006	-0.008	40.553	-0.005	-0.005	0.000	0.000	0.000	0.000
173	L	174	ASN	0	0.015	-0.001	38.049	-0.004	-0.004	0.000	0.000	0.000	0.000
174	L	175	LYS	1	0.847	0.943	38.828	0.113	0.113	0.000	0.000	0.000	0.000
175	L	176	TYR	0	-0.009	0.010	32.507	-0.004	-0.004	0.000	0.000	0.000	0.000
176	L	177	ALA	0	-0.008	-0.001	37.953	0.009	0.009	0.000	0.000	0.000	0.000
177	L	178	ALA	0	-0.008	-0.010	37.347	-0.012	-0.012	0.000	0.000	0.000	0.000
178	L	179	SER	0	-0.040	-0.025	38.332	0.011	0.011	0.000	0.000	0.000	0.000
179	L	180	SER	0	-0.023	-0.008	38.633	-0.006	-0.006	0.000	0.000	0.000	0.000
180	L	181	TYR	0	0.022	0.006	39.660	0.008	0.008	0.000	0.000	0.000	0.000
181	L	182	LEU	0	0.008	0.011	41.621	-0.005	-0.005	0.000	0.000	0.000	0.000
182	L	183	SER	0	-0.020	-0.007	42.007	0.005	0.005	0.000	0.000	0.000	0.000
183	L	184	LEU	0	-0.044	-0.019	44.680	-0.001	-0.001	0.000	0.000	0.000	0.000
184	L	185	THR	0	-0.009	-0.035	47.823	0.000	0.000	0.000	0.000	0.000	0.000
185	L	186	PRO	0	0.013	0.003	50.589	-0.001	-0.001	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.814	-0.889	53.492	-0.065	-0.065	0.000	0.000	0.000	0.000
187	L	188	GLN	0	0.049	0.024	47.571	0.000	0.000	0.000	0.000	0.000	0.000
188	L	189	TRP	0	0.012	0.021	52.373	-0.001	-0.001	0.000	0.000	0.000	0.000
189	L	190	LYS	1	0.927	0.947	53.611	0.060	0.060	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.060	-0.013	55.351	0.002	0.002	0.000	0.000	0.000	0.000
191	L	192	HIS	0	-0.057	-0.018	52.683	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	193	LYS	1	0.897	0.943	56.776	0.069	0.069	0.000	0.000	0.000	0.000
193	L	194	SER	0	-0.061	-0.061	55.549	0.000	0.000	0.000	0.000	0.000	0.000
194	L	195	TYR	0	0.006	-0.011	49.265	-0.002	-0.002	0.000	0.000	0.000	0.000
195	L	196	SER	0	-0.016	-0.023	50.066	0.002	0.002	0.000	0.000	0.000	0.000
196	L	198	GLN	0	-0.045	-0.039	45.574	0.000	0.000	0.000	0.000	0.000	0.000
197	L	199	VAL	0	0.012	0.000	42.662	-0.006	-0.006	0.000	0.000	0.000	0.000
198	L	200	THR	0	0.005	-0.010	41.758	0.005	0.005	0.000	0.000	0.000	0.000
199	L	201	HIS	1	0.812	0.885	39.589	0.143	0.143	0.000	0.000	0.000	0.000
200	L	202	GLU	-1	-0.841	-0.913	39.138	-0.155	-0.155	0.000	0.000	0.000	0.000
201	L	203	GLY	0	0.002	0.006	42.166	0.005	0.005	0.000	0.000	0.000	0.000
202	L	204	SER	0	-0.024	0.005	44.594	0.007	0.007	0.000	0.000	0.000	0.000
203	L	205	THR	0	0.023	0.004	45.148	-0.008	-0.008	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.021	0.007	47.128	0.005	0.005	0.000	0.000	0.000	0.000
205	L	207	GLU	-1	-0.752	-0.841	47.788	-0.098	-0.098	0.000	0.000	0.000	0.000
206	L	208	LYS	1	0.840	0.921	49.857	0.095	0.095	0.000	0.000	0.000	0.000
207	L	209	THR	0	0.038	-0.002	50.833	-0.003	-0.003	0.000	0.000	0.000	0.000
208	L	210	VAL	0	-0.009	-0.001	52.094	0.002	0.002	0.000	0.000	0.000	0.000
209	L	211	ALA	0	0.091	0.042	54.883	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	212	PRO	0	-0.024	0.001	56.344	0.001	0.001	0.000	0.000	0.000	0.000
211	L	213	ALA	0	-0.050	-0.036	58.517	0.002	0.002	0.000	0.000	0.000	0.000
212	L	214	GLU	-1	-0.931	-0.951	61.165	-0.061	-0.061	0.000	0.000	0.000	0.000
213	L	215	CYS	0	-0.063	-0.035	63.195	0.000	0.000	0.000	0.000	0.000	0.000
214	L	216	SER	0	0.003	0.003	65.806	0.002	0.002	0.000	0.000	0.000	0.000

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