FMO DATABASE

FMODB ID: 8NJQY

Calculation Name: 1LGV-B-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1LGV

Chain ID: B

ChEMBL ID:

UniProt ID: Q6PJG0

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2043134.038712
FMO2-HF: Nuclear repulsion	1964563.641828
FMO2-HF: Total energy	-78570.396884
FMO2-MP2: Total energy	-78800.845473

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(B:1:PCA)

Summations of interaction energy for fragment #1(B: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.
-1.481	0.775	-0.017	-1.313	-0.925	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.020

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	B	3	ALA	0	0.016	0.009	3.854	0.004	2.002	-0.018	-1.233	-0.746	0.005
4	B	4	LEU	0	-0.007	-0.002	6.688	0.985	0.985	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.015	0.009	3.923	-1.236	-0.978	0.001	-0.080	-0.179	0.000
6	B	6	GLN	0	0.012	-0.019	6.021	0.209	0.209	0.000	0.000	0.000	0.000
7	B	7	PRO	0	0.017	0.021	8.039	-0.076	-0.076	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.079	0.051	9.919	-0.179	-0.179	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.010	-0.008	11.018	-0.096	-0.096	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.028	-0.003	14.625	0.096	0.096	0.000	0.000	0.000	0.000
11	B	11	SER	0	0.016	0.003	17.428	-0.043	-0.043	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.020	0.020	21.178	0.035	0.035	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.025	-0.016	24.259	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.032	0.010	28.007	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.020	-0.004	30.256	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	GLN	0	-0.014	0.002	27.206	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.023	0.005	25.929	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.020	-0.001	19.919	0.024	0.024	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.016	0.010	18.199	-0.043	-0.043	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.003	0.027	14.014	0.047	0.047	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.025	-0.037	13.634	-0.029	-0.029	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.046	0.005	10.432	0.028	0.028	0.000	0.000	0.000	0.000
23	B	23	THR	0	-0.027	-0.019	8.003	0.022	0.022	0.000	0.000	0.000	0.000
24	B	24	GLY	0	0.084	0.031	8.523	-0.037	-0.037	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.023	0.011	9.450	-0.287	-0.287	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.054	-0.029	12.771	-0.097	-0.097	0.000	0.000	0.000	0.000
27	B	27	SER	0	-0.076	-0.034	9.067	-0.090	-0.090	0.000	0.000	0.000	0.000
28	B	28	ILE	0	-0.002	0.021	10.518	-0.152	-0.152	0.000	0.000	0.000	0.000
29	B	29	VAL	0	0.056	0.018	12.523	0.127	0.127	0.000	0.000	0.000	0.000
30	B	30	GLY	0	0.016	0.008	15.643	-0.049	-0.049	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.015	0.020	15.261	0.016	0.016	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.010	0.000	17.537	0.030	0.030	0.000	0.000	0.000	0.000
33	B	33	ASN	0	-0.012	-0.013	19.506	0.014	0.014	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.000	0.006	19.916	0.011	0.011	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.011	-0.020	15.929	-0.053	-0.053	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.020	-0.018	17.533	0.051	0.051	0.000	0.000	0.000	0.000
37	B	37	TRP	0	-0.023	0.003	13.721	-0.062	-0.062	0.000	0.000	0.000	0.000
38	B	38	TYR	0	0.014	-0.001	17.617	0.023	0.023	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.013	0.017	18.235	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.015	-0.022	18.435	-0.049	-0.049	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.004	0.015	20.891	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.041	-0.001	22.630	-0.024	-0.024	0.000	0.000	0.000	0.000
43	B	43	GLY	0	-0.002	-0.002	23.117	0.020	0.020	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.920	0.985	24.612	0.159	0.159	0.000	0.000	0.000	0.000
45	B	45	ALA	0	0.028	0.021	23.145	-0.029	-0.029	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.005	-0.010	19.406	0.029	0.029	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.967	0.988	21.665	0.136	0.136	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.023	-0.005	21.918	0.000	0.000	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.044	-0.021	21.312	0.024	0.024	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.004	-0.021	21.546	0.018	0.018	0.000	0.000	0.000	0.000
51	B	51	TYR	0	0.045	0.019	21.741	-0.034	-0.034	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.819	-0.915	22.698	-0.068	-0.068	0.000	0.000	0.000	0.000
53	B	53	VAL	0	-0.055	-0.002	20.051	0.038	0.038	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.018	-0.041	21.966	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.856	0.961	24.968	0.072	0.072	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.923	0.970	25.889	0.011	0.011	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.016	0.010	26.434	0.004	0.004	0.000	0.000	0.000	0.000
58	B	58	SER	0	0.024	-0.008	29.591	0.011	0.011	0.000	0.000	0.000	0.000
59	B	59	GLY	0	-0.008	0.002	31.777	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.083	-0.018	26.366	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.073	0.041	29.705	0.011	0.011	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.914	-0.972	28.943	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.791	0.877	27.629	0.013	0.013	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.057	-0.020	23.291	0.014	0.014	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.010	-0.001	24.174	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.020	0.022	21.293	0.012	0.012	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.008	-0.009	20.446	0.017	0.017	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.940	0.958	16.979	-0.091	-0.091	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.021	0.019	18.120	-0.032	-0.032	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.014	0.012	17.259	0.074	0.074	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.024	-0.003	9.732	-0.325	-0.325	0.000	0.000	0.000	0.000
72	B	72	SER	0	0.052	0.019	12.209	0.157	0.157	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.006	0.011	14.149	-0.079	-0.079	0.000	0.000	0.000	0.000
74	B	74	SER	0	0.014	0.006	15.011	0.076	0.076	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.020	0.033	17.397	-0.046	-0.046	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.030	-0.034	19.478	0.034	0.034	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.020	-0.011	21.132	-0.026	-0.026	0.000	0.000	0.000	0.000
78	B	78	SER	0	0.017	0.005	24.346	0.017	0.017	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.026	0.009	27.797	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.062	-0.017	24.012	-0.014	-0.014	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.051	0.019	27.948	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	ALA	0	0.055	0.022	27.722	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.894	-0.955	27.717	-0.046	-0.046	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.771	-0.853	24.484	-0.036	-0.036	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.815	-0.863	22.796	-0.049	-0.049	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.055	-0.038	21.353	-0.020	-0.020	0.000	0.000	0.000	0.000
87	B	87	ASP	-1	-0.810	-0.873	16.331	-0.285	-0.285	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.020	-0.051	16.105	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	TYR	0	-0.009	0.007	12.339	-0.015	-0.015	0.000	0.000	0.000	0.000
90	B	91	SER	0	-0.008	-0.013	13.012	-0.156	-0.156	0.000	0.000	0.000	0.000
91	B	92	SER	0	0.007	-0.014	13.852	0.184	0.184	0.000	0.000	0.000	0.000
92	B	93	TYR	0	-0.018	0.012	15.539	-0.129	-0.129	0.000	0.000	0.000	0.000
93	B	94	ASP	-1	-0.750	-0.853	13.726	-0.918	-0.918	0.000	0.000	0.000	0.000
94	B	95	GLY	0	-0.025	-0.013	15.726	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	96	SER	0	-0.106	-0.076	14.087	0.000	0.000	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.023	-0.016	14.920	0.024	0.024	0.000	0.000	0.000	0.000
97	B	98	THR	0	-0.071	-0.023	17.307	0.051	0.051	0.000	0.000	0.000	0.000
98	B	99	SER	0	-0.007	-0.002	16.379	0.043	0.043	0.000	0.000	0.000	0.000
99	B	100	VAL	0	-0.050	-0.016	15.803	0.008	0.008	0.000	0.000	0.000	0.000
100	B	101	VAL	0	0.016	0.019	10.934	-0.112	-0.112	0.000	0.000	0.000	0.000
101	B	102	PHE	0	0.002	-0.032	11.347	0.224	0.224	0.000	0.000	0.000	0.000
102	B	103	GLY	0	0.018	0.005	8.469	-0.335	-0.335	0.000	0.000	0.000	0.000
103	B	104	GLY	0	-0.035	-0.027	7.623	-0.064	-0.064	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.002	-0.002	8.519	0.077	0.077	0.000	0.000	0.000	0.000
105	B	106	THR	0	-0.088	-0.046	10.901	0.049	0.049	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.858	0.898	13.349	0.261	0.261	0.000	0.000	0.000	0.000
107	B	108	LEU	0	-0.064	-0.028	16.320	0.062	0.062	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.045	-0.043	19.092	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.040	-0.022	22.110	0.030	0.030	0.000	0.000	0.000	0.000
110	B	111	LEU	0	-0.059	-0.047	24.420	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	112	GLY	0	0.057	0.018	27.119	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	GLN	0	-0.077	-0.032	29.632	0.001	0.001	0.000	0.000	0.000	0.000
113	B	114	PRO	0	0.015	0.004	29.345	0.006	0.006	0.000	0.000	0.000	0.000
114	B	115	LYS	1	0.842	0.921	21.620	-0.192	-0.192	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.034	-0.018	26.614	0.004	0.004	0.000	0.000	0.000	0.000
116	B	117	ALA	0	0.055	0.030	25.205	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	118	PRO	0	-0.020	-0.001	22.994	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	119	SER	0	-0.011	-0.002	26.203	0.013	0.013	0.000	0.000	0.000	0.000
119	B	120	VAL	0	-0.012	-0.016	24.771	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	121	THR	0	-0.030	-0.013	27.909	0.013	0.013	0.000	0.000	0.000	0.000
121	B	122	LEU	0	-0.041	-0.019	27.023	-0.010	-0.010	0.000	0.000	0.000	0.000
122	B	123	PHE	0	-0.004	-0.003	29.988	0.007	0.007	0.000	0.000	0.000	0.000
123	B	124	PRO	0	0.011	0.010	31.309	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	125	PRO	0	0.037	0.021	32.050	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.001	0.011	34.278	0.007	0.007	0.000	0.000	0.000	0.000
126	B	127	SER	0	0.039	-0.004	37.652	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	GLU	-1	-0.933	-0.957	40.350	-0.061	-0.061	0.000	0.000	0.000	0.000
128	B	129	GLU	-1	-0.763	-0.857	32.941	-0.089	-0.089	0.000	0.000	0.000	0.000
129	B	130	LEU	0	0.001	0.000	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	131	GLN	0	-0.038	-0.007	38.341	0.001	0.001	0.000	0.000	0.000	0.000
131	B	132	ALA	0	-0.036	-0.015	38.746	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	133	ASN	0	-0.086	-0.051	35.959	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.883	0.916	32.124	0.096	0.096	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.004	-0.004	32.023	0.010	0.010	0.000	0.000	0.000	0.000
135	B	136	THR	0	-0.036	-0.031	28.044	-0.013	-0.013	0.000	0.000	0.000	0.000
136	B	137	LEU	0	-0.027	0.014	27.573	0.011	0.011	0.000	0.000	0.000	0.000
137	B	138	VAL	0	0.011	-0.009	27.563	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	139	CYS	0	-0.062	-0.015	22.727	0.008	0.008	0.000	0.000	0.000	0.000
139	B	140	LEU	0	0.014	0.005	25.758	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	141	ILE	0	-0.010	-0.005	22.047	0.020	0.020	0.000	0.000	0.000	0.000
141	B	142	SER	0	0.059	0.012	26.221	-0.016	-0.016	0.000	0.000	0.000	0.000
142	B	143	ASP	-1	-0.764	-0.848	28.521	0.015	0.015	0.000	0.000	0.000	0.000
143	B	144	PHE	0	0.007	0.023	21.680	0.011	0.011	0.000	0.000	0.000	0.000
144	B	145	TYR	0	0.026	0.001	24.836	-0.018	-0.018	0.000	0.000	0.000	0.000
145	B	146	PRO	0	0.073	0.021	20.889	0.017	0.017	0.000	0.000	0.000	0.000
146	B	147	GLY	0	0.018	0.010	22.138	0.009	0.009	0.000	0.000	0.000	0.000
147	B	148	ALA	0	-0.053	-0.028	16.670	-0.042	-0.042	0.000	0.000	0.000	0.000
148	B	149	VAL	0	0.001	0.000	17.812	0.045	0.045	0.000	0.000	0.000	0.000
149	B	150	THR	0	0.002	0.007	12.514	-0.044	-0.044	0.000	0.000	0.000	0.000
150	B	151	VAL	0	-0.021	-0.006	15.732	0.046	0.046	0.000	0.000	0.000	0.000
151	B	152	ALA	0	0.013	0.007	15.867	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	153	TRP	0	0.035	0.009	17.668	0.031	0.031	0.000	0.000	0.000	0.000
153	B	154	LYS	1	0.813	0.896	19.730	-0.130	-0.130	0.000	0.000	0.000	0.000
154	B	155	ALA	0	0.055	0.055	22.197	0.000	0.000	0.000	0.000	0.000	0.000
155	B	156	ASP	-1	-0.766	-0.876	25.279	0.051	0.051	0.000	0.000	0.000	0.000
156	B	157	SER	0	-0.051	-0.044	23.965	0.012	0.012	0.000	0.000	0.000	0.000
157	B	158	SER	0	-0.009	-0.003	21.537	0.038	0.038	0.000	0.000	0.000	0.000
158	B	159	PRO	0	-0.007	-0.010	17.025	-0.022	-0.022	0.000	0.000	0.000	0.000
159	B	160	VAL	0	-0.003	0.014	18.918	-0.018	-0.018	0.000	0.000	0.000	0.000
160	B	161	LYS	1	0.943	0.968	12.692	0.361	0.361	0.000	0.000	0.000	0.000
161	B	162	ALA	0	-0.008	-0.022	17.296	-0.022	-0.022	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.086	0.041	19.865	0.028	0.028	0.000	0.000	0.000	0.000
163	B	164	VAL	0	-0.041	0.002	18.457	0.023	0.023	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.888	-0.931	19.391	-0.373	-0.373	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.012	-0.011	18.638	0.057	0.057	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.019	0.016	19.822	-0.029	-0.029	0.000	0.000	0.000	0.000
167	B	168	LYS	1	0.958	0.965	18.112	0.397	0.397	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.002	0.004	19.610	0.015	0.015	0.000	0.000	0.000	0.000
169	B	170	SER	0	0.012	0.012	22.579	-0.014	-0.014	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.886	0.944	25.946	0.084	0.084	0.000	0.000	0.000	0.000
171	B	172	GLN	0	-0.016	-0.045	28.285	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	173	SER	0	0.035	0.009	31.502	0.000	0.000	0.000	0.000	0.000	0.000
173	B	174	ASN	0	-0.026	-0.021	32.581	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	175	ASN	0	0.002	-0.020	31.473	0.001	0.001	0.000	0.000	0.000	0.000
175	B	176	LYS	1	0.848	0.968	28.559	-0.023	-0.023	0.000	0.000	0.000	0.000
176	B	177	TYR	0	-0.024	-0.006	24.612	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	178	ALA	0	0.000	-0.005	26.648	0.016	0.016	0.000	0.000	0.000	0.000
178	B	179	ALA	0	-0.040	-0.010	22.904	-0.022	-0.022	0.000	0.000	0.000	0.000
179	B	180	SER	0	0.008	0.005	24.674	0.020	0.020	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.008	-0.006	20.704	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	182	TYR	0	0.018	0.000	23.312	0.028	0.028	0.000	0.000	0.000	0.000
182	B	183	LEU	0	0.002	0.014	22.184	-0.019	-0.019	0.000	0.000	0.000	0.000
183	B	184	SER	0	-0.033	-0.025	24.689	0.011	0.011	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.065	-0.029	25.898	-0.010	-0.010	0.000	0.000	0.000	0.000
185	B	186	THR	0	0.021	-0.022	28.119	0.005	0.005	0.000	0.000	0.000	0.000
186	B	187	PRO	0	0.032	0.016	31.382	0.008	0.008	0.000	0.000	0.000	0.000
187	B	188	GLU	-1	-0.802	-0.888	33.344	-0.063	-0.063	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.055	0.048	26.149	0.003	0.003	0.000	0.000	0.000	0.000
189	B	190	TRP	0	0.022	0.011	30.600	0.011	0.011	0.000	0.000	0.000	0.000
190	B	191	LYS	1	0.905	0.945	31.975	0.037	0.037	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.063	-0.050	31.095	0.006	0.006	0.000	0.000	0.000	0.000
192	B	193	HIS	0	-0.088	-0.011	26.684	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	194	ARG	1	0.949	0.961	31.445	-0.058	-0.058	0.000	0.000	0.000	0.000
194	B	195	SER	0	-0.078	-0.048	29.656	0.005	0.005	0.000	0.000	0.000	0.000
195	B	196	TYR	0	0.016	-0.003	25.751	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	197	SER	0	-0.001	0.009	24.442	0.011	0.011	0.000	0.000	0.000	0.000
197	B	199	GLN	0	-0.025	-0.041	19.133	0.014	0.014	0.000	0.000	0.000	0.000
198	B	200	VAL	0	0.026	0.005	19.207	-0.011	-0.011	0.000	0.000	0.000	0.000
199	B	201	THR	0	-0.028	-0.027	15.755	0.033	0.033	0.000	0.000	0.000	0.000
200	B	202	HIS	0	-0.026	-0.039	18.062	-0.018	-0.018	0.000	0.000	0.000	0.000
201	B	203	GLU	-1	-0.793	-0.901	18.942	0.209	0.209	0.000	0.000	0.000	0.000
202	B	204	GLY	0	-0.001	0.011	17.442	0.016	0.016	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.005	0.007	18.455	0.029	0.029	0.000	0.000	0.000	0.000
204	B	206	THR	0	0.004	-0.001	18.401	-0.033	-0.033	0.000	0.000	0.000	0.000
205	B	207	VAL	0	-0.019	0.016	20.481	0.004	0.004	0.000	0.000	0.000	0.000
206	B	208	GLU	-1	-0.790	-0.897	22.900	0.136	0.136	0.000	0.000	0.000	0.000
207	B	209	LYS	1	0.868	0.955	24.776	-0.067	-0.067	0.000	0.000	0.000	0.000
208	B	210	THR	0	0.043	0.003	26.605	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	211	VAL	0	-0.015	0.000	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	212	ALA	0	0.038	0.002	31.183	0.002	0.002	0.000	0.000	0.000	0.000
211	B	213	PRO	0	-0.007	0.011	33.079	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	214	THR	0	-0.045	-0.009	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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