FMO DATABASE

FMODB ID: GYQN1

Calculation Name: 1BJM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1BJM

Chain ID: A

ChEMBL ID:

UniProt ID:

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	-2153489.224781
FMO2-HF: Nuclear repulsion	2073403.294043
FMO2-HF: Total energy	-80085.930739
FMO2-MP2: Total energy	-80320.190195

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:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

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.
-1.454	1.295	1.461	-1.435	-2.775	-0.001

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.019

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	VAL	0	0.002	0.020	2.188	-1.347	1.300	1.462	-1.422	-2.687	-0.001
4	A	4	LEU	0	0.063	0.043	5.106	0.243	0.345	-0.001	-0.013	-0.088	0.000
5	A	5	THR	0	-0.036	-0.013	7.506	-0.113	-0.113	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.018	-0.013	9.860	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.016	0.010	11.877	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.064	0.032	13.435	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.059	-0.027	14.428	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.008	0.003	17.830	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.062	-0.038	20.266	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.003	-0.005	23.684	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.008	-0.005	27.370	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.091	0.011	30.274	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.001	31.489	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.025	0.023	28.457	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.971	0.978	26.968	0.177	0.177	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	0.010	21.965	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.018	0.007	20.896	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.007	0.020	15.556	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.013	16.528	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.005	0.014	10.932	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.006	0.000	12.558	0.121	0.121	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.032	0.003	11.307	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.023	-0.007	11.496	0.084	0.084	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.100	-0.039	13.308	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.074	0.035	11.956	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.143	0.075	8.713	0.058	0.058	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.052	0.016	11.962	0.055	0.055	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.014	0.009	14.186	0.075	0.075	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.997	-0.984	16.013	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.067	-0.028	13.533	0.058	0.058	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.044	0.031	16.154	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.109	-0.063	14.317	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.016	0.024	13.734	0.077	0.077	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.004	-0.020	14.511	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.024	-0.033	12.045	0.046	0.046	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.011	0.024	15.263	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.012	-0.019	12.746	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.079	0.048	16.331	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.047	-0.030	16.740	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.101	-0.045	17.749	0.029	0.029	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.043	0.000	17.826	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.011	0.009	16.489	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.022	0.052	13.519	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.014	0.960	15.730	0.188	0.188	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.035	-0.006	16.548	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.038	-0.003	18.723	0.030	0.030	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.003	-0.012	19.259	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.045	0.025	18.425	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.892	-0.946	19.334	-0.177	-0.177	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.824	-0.918	19.323	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.110	-0.058	20.539	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.023	-0.007	23.448	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.862	0.899	23.445	0.150	0.150	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.004	0.023	22.256	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.003	-0.007	24.307	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.006	0.000	27.327	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.079	-0.031	23.480	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.012	-0.007	26.778	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.872	-0.943	27.414	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.757	0.856	26.819	0.141	0.141	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.011	0.014	22.062	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.003	0.015	24.704	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.045	0.007	20.608	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.004	0.009	21.391	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.920	0.945	17.779	0.314	0.314	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.030	-0.039	20.104	0.034	0.034	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.016	0.022	19.925	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.090	0.039	16.626	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.034	-0.013	15.576	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.083	0.036	16.082	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.104	-0.050	17.609	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.031	0.028	18.291	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.038	-0.031	20.261	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.038	0.014	20.758	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.032	-0.054	24.696	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.048	0.011	28.458	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.087	0.003	24.776	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.016	-0.011	27.629	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.076	0.025	26.954	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.955	-0.959	26.218	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.805	-0.883	23.483	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.910	-0.959	21.957	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.041	-0.018	18.199	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.901	-0.962	13.814	-0.310	-0.310	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.036	-0.051	14.684	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.019	0.008	8.218	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.004	-0.016	9.924	-0.152	-0.152	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.024	0.030	9.904	0.132	0.132	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.068	-0.066	10.887	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.730	-0.846	10.792	-0.221	-0.221	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.914	-0.950	8.052	-0.568	-0.568	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.047	-0.028	8.676	0.105	0.105	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.102	-0.069	11.209	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.934	-0.949	13.316	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.049	-0.006	8.126	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.004	0.001	8.602	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.044	-0.030	4.925	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.021	-0.003	5.551	0.183	0.183	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.034	0.002	5.581	-0.483	-0.483	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.076	-0.043	6.255	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.013	0.001	7.193	0.169	0.169	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.080	-0.049	10.409	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.960	0.991	13.958	0.196	0.196	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.010	-0.003	16.721	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.081	-0.041	20.176	0.017	0.017	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.020	0.028	23.228	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.079	-0.034	26.065	0.009	0.009	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.058	0.023	28.326	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.062	-0.026	29.259	0.013	0.013	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.033	0.009	29.913	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.979	0.996	24.864	0.164	0.164	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.029	-0.005	26.273	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.019	0.022	24.246	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.041	0.028	20.799	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.010	0.013	23.931	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.010	-0.015	20.936	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.034	-0.016	23.356	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.037	-0.014	20.935	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.027	-0.019	23.795	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.037	0.050	24.167	0.013	0.013	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.058	0.027	25.141	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.025	0.010	27.301	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.023	-0.013	30.757	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.791	-0.910	33.004	0.065	0.065	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.869	-0.937	25.878	0.142	0.142	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.002	-0.007	28.200	0.011	0.011	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.060	-0.015	30.822	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.048	-0.009	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.043	-0.030	29.617	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.903	0.933	25.116	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.030	0.010	24.660	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.010	-0.002	20.646	0.035	0.035	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.062	-0.018	20.265	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.000	-0.009	20.421	0.018	0.018	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.039	-0.027	17.184	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.022	-0.019	19.987	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.010	0.008	17.387	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.005	-0.029	21.726	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.858	-0.925	24.721	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.006	0.014	19.581	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.021	0.008	24.274	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.082	0.023	21.262	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.003	0.006	20.992	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.017	-0.014	16.160	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.033	-0.020	15.339	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.013	0.021	10.137	0.034	0.034	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.023	-0.001	11.800	0.018	0.018	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.018	0.017	10.827	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.057	0.012	12.133	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.849	0.933	13.368	0.143	0.143	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.018	0.004	15.888	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.838	-0.923	18.522	0.052	0.052	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.012	0.002	18.427	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.003	-0.004	15.404	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.031	-0.009	10.353	0.020	0.020	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.028	0.018	12.304	0.065	0.065	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.906	0.950	5.586	0.282	0.282	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.010	-0.012	9.038	0.152	0.152	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.062	0.040	11.253	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.033	-0.013	10.480	-0.125	-0.125	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.873	-0.910	11.432	0.719	0.719	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.040	-0.001	12.199	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.020	0.026	14.013	0.019	0.019	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.960	0.964	14.563	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.006	0.004	16.201	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.060	-0.031	19.514	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.944	0.981	22.930	0.054	0.054	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.046	0.042	25.562	0.011	0.011	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.055	0.001	28.873	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.005	0.009	30.004	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.058	-0.040	30.441	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.857	0.942	27.347	0.051	0.051	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.025	-0.013	22.264	0.007	0.007	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.001	-0.008	23.162	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.004	-0.009	18.015	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.029	0.005	18.676	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.011	-0.014	13.821	0.022	0.022	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.012	0.001	16.331	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.026	0.024	15.317	0.041	0.041	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.028	0.011	17.197	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.055	-0.033	18.527	0.029	0.029	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.067	0.008	21.089	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.090	0.049	24.274	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.864	-0.947	25.965	0.137	0.137	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.024	-0.055	19.656	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.022	0.044	22.684	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.843	0.891	24.373	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.055	0.000	24.025	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.043	0.086	19.511	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.904	0.936	24.288	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.095	-0.056	23.714	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.005	-0.039	18.630	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.021	-0.023	18.797	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.007	-0.019	14.580	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.010	-0.003	15.026	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	200	THR	0	0.005	0.008	14.413	0.006	0.006	0.000	0.000	0.000	0.000
199	A	201	HIS	1	0.816	0.889	16.237	0.166	0.166	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.813	-0.912	18.364	-0.195	-0.195	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.006	-0.008	19.643	0.026	0.026	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.090	-0.051	21.314	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.047	0.008	17.155	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.023	-0.003	19.639	0.017	0.017	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.779	-0.903	18.804	-0.131	-0.131	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.840	0.937	20.679	0.052	0.052	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.089	0.043	21.403	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.042	-0.022	23.320	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.069	0.048	24.551	0.006	0.006	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.064	0.008	26.104	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.066	-0.037	28.592	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.828	-0.913	30.759	0.051	0.051	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.039	-0.016	32.815	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.050	0.013	31.887	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)