FMO DATABASE

FMODB ID: LZRZ9

Calculation Name: 1PQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PQZ

Chain ID: A

ChEMBL ID:

UniProt ID: P01887

Base Structure: X-ray

Registration Date: 2023-06-26

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2663480.128412
FMO2-HF: Nuclear repulsion	2569981.277471
FMO2-HF: Total energy	-93498.850941
FMO2-MP2: Total energy	-93770.159014

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-12.342	-7.611	5.317	-5.295	-4.754	-0.055

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.016

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	7	GLU	-1	-0.850	-0.930	3.843	-2.490	-1.085	0.001	-0.800	-0.606	0.003
4	A	8	SER	0	-0.071	-0.032	4.706	0.183	0.340	-0.001	-0.037	-0.119	0.000
5	A	9	GLY	0	0.022	-0.007	5.747	0.506	0.506	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.061	-0.010	8.521	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.754	0.853	9.653	0.478	0.478	0.000	0.000	0.000	0.000
8	A	12	TYR	0	-0.074	-0.070	12.423	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.020	0.026	14.745	0.023	0.023	0.000	0.000	0.000	0.000
10	A	14	TYR	0	0.023	-0.001	16.484	0.011	0.011	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.056	-0.029	20.305	0.010	0.010	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.006	0.013	23.029	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.006	0.001	26.822	0.005	0.005	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.034	0.006	29.260	0.000	0.000	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.806	-0.864	32.805	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.018	-0.002	35.239	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.089	-0.067	37.913	0.002	0.002	0.000	0.000	0.000	0.000
18	A	22	ALA	0	-0.032	-0.007	39.183	0.001	0.001	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.035	-0.018	37.430	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.066	-0.054	33.029	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.047	0.019	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.934	0.982	29.657	0.049	0.049	0.000	0.000	0.000	0.000
23	A	27	CYS	0	-0.003	0.004	25.055	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.054	-0.030	21.876	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.058	0.021	19.754	0.002	0.002	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.035	-0.011	15.297	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.021	0.016	14.329	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	32	HIS	1	0.821	0.888	8.916	0.503	0.503	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.034	0.004	8.041	0.048	0.048	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.778	-0.848	3.373	-1.704	-1.555	0.012	-0.051	-0.110	0.000
31	A	35	GLY	0	0.048	0.052	3.637	-0.763	-0.247	0.012	-0.186	-0.342	-0.001
32	A	36	GLU	-1	-0.815	-0.876	5.864	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.004	0.003	8.005	0.000	0.000	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.009	-0.019	11.666	0.017	0.017	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.004	0.001	13.989	0.041	0.041	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.030	0.017	16.536	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	41	TYR	0	0.003	0.007	19.247	0.014	0.014	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.060	0.016	22.517	0.007	0.007	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.035	-0.024	25.559	0.006	0.006	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.017	-0.010	28.631	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.951	0.992	27.455	0.080	0.080	0.000	0.000	0.000	0.000
42	A	46	THR	0	0.026	-0.006	21.544	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	47	HIS	0	-0.073	-0.036	19.931	0.014	0.014	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.068	0.020	19.151	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.062	-0.021	14.843	0.021	0.021	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.065	0.031	14.199	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.873	0.933	14.480	0.248	0.248	0.000	0.000	0.000	0.000
48	A	52	TRP	0	0.024	0.014	11.839	0.028	0.028	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.045	0.019	16.527	0.017	0.017	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.029	0.001	18.039	0.029	0.029	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.048	0.005	21.854	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.023	0.015	24.350	0.004	0.004	0.000	0.000	0.000	0.000
53	A	57	HIS	0	0.000	-0.001	19.210	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.012	-0.005	20.723	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.876	-0.934	22.153	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.859	-0.918	22.352	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.722	-0.806	17.813	-0.258	-0.258	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.000	0.020	21.451	0.005	0.005	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.770	0.875	24.551	0.132	0.132	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.728	-0.819	20.974	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.029	0.006	17.991	0.004	0.004	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.013	-0.005	23.448	0.010	0.010	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.727	0.838	23.818	0.126	0.126	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.006	-0.015	21.724	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.975	0.994	26.560	0.083	0.083	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.813	-0.874	26.048	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.002	-0.004	24.097	0.005	0.005	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.043	-0.033	27.671	0.004	0.004	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.006	0.004	30.962	0.005	0.005	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.816	-0.899	29.613	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.009	0.021	30.413	0.004	0.004	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.819	-0.911	32.172	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.767	0.867	33.431	0.054	0.054	0.000	0.000	0.000	0.000
74	A	79	MET	0	0.018	0.024	31.419	0.003	0.003	0.000	0.000	0.000	0.000
75	A	80	GLN	0	-0.015	-0.014	35.089	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.123	-0.075	37.465	0.004	0.004	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.065	-0.031	37.722	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.050	-0.020	38.304	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.024	0.016	33.887	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.031	-0.015	30.945	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.033	0.008	33.855	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.043	-0.018	35.660	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.016	-0.005	29.750	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.906	0.953	31.330	0.024	0.024	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.039	-0.020	25.025	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.028	0.018	25.992	0.005	0.005	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.064	-0.047	20.326	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.008	0.010	20.550	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.830	-0.878	14.327	-0.297	-0.297	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.023	0.006	16.920	0.019	0.019	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.051	0.012	13.845	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.059	-0.023	12.979	0.058	0.058	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.082	0.028	9.502	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.056	-0.014	11.826	0.060	0.060	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.849	0.922	13.722	0.120	0.120	0.000	0.000	0.000	0.000
96	A	101	ILE	0	0.011	-0.003	15.246	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.798	-0.868	14.928	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.830	0.903	17.370	0.061	0.061	0.000	0.000	0.000	0.000
99	A	104	HIS	1	0.814	0.898	16.283	0.087	0.087	0.000	0.000	0.000	0.000
100	A	105	TYR	0	0.051	0.029	20.035	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.020	0.014	21.618	0.011	0.011	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.014	-0.004	23.555	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.790	-0.898	26.822	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.017	0.002	22.929	0.006	0.006	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.066	-0.031	22.839	0.009	0.009	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.898	-0.956	19.081	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.069	-0.044	23.119	0.006	0.006	0.000	0.000	0.000	0.000
108	A	113	GLU	-1	-0.948	-0.970	25.340	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.840	-0.902	21.351	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.784	-0.873	24.071	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.006	-0.020	24.363	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.017	0.003	26.547	0.001	0.001	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.063	-0.042	26.772	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.034	-0.026	26.866	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.023	-0.021	25.770	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.076	0.032	25.458	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.845	-0.899	24.433	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.857	0.911	22.370	0.131	0.131	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.035	0.005	19.511	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.811	0.856	18.688	0.093	0.093	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.807	-0.884	19.983	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.021	0.006	14.098	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.856	0.922	15.497	0.125	0.125	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.861	0.928	16.465	0.242	0.242	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.002	0.010	9.197	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.056	-0.037	12.174	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.908	-0.957	14.253	-0.234	-0.234	0.000	0.000	0.000	0.000
128	A	134	TYR	0	0.005	-0.042	12.355	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.837	0.885	7.054	0.932	0.932	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.887	0.949	10.743	0.278	0.278	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.004	0.008	13.800	0.023	0.023	0.000	0.000	0.000	0.000
132	A	138	VAL	0	-0.006	0.002	7.955	0.025	0.025	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.014	-0.017	9.743	0.028	0.028	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.021	-0.001	11.929	0.039	0.039	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.041	-0.022	13.274	0.032	0.032	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.016	0.004	12.380	0.012	0.012	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.058	-0.028	13.535	0.042	0.042	0.000	0.000	0.000	0.000
138	A	144	SER	0	0.035	0.008	14.187	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.029	-0.017	13.320	0.012	0.012	0.000	0.000	0.000	0.000
140	A	146	GLN	0	0.011	0.015	15.922	0.023	0.023	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.018	-0.015	15.251	0.007	0.007	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.793	-0.887	19.278	0.005	0.005	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.035	-0.016	20.728	0.012	0.012	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.865	-0.918	23.149	0.023	0.023	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.905	0.933	25.262	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.890	0.952	28.024	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.044	0.013	29.830	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.049	-0.050	29.269	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.025	0.020	31.439	0.006	0.006	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.903	0.942	34.361	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.856	-0.915	36.314	0.050	0.050	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.012	0.008	37.047	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.006	0.012	33.010	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.042	-0.005	29.984	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.849	0.912	23.266	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.005	0.009	23.740	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.815	0.888	20.093	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.066	-0.004	16.668	0.007	0.007	0.000	0.000	0.000	0.000
159	A	165	PHE	0	-0.008	-0.032	17.507	0.017	0.017	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.035	0.037	13.886	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.876	0.911	15.698	0.010	0.010	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.820	-0.904	17.163	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	169	TYR	0	-0.032	-0.008	8.992	0.038	0.038	0.000	0.000	0.000	0.000
164	A	170	TYR	0	0.044	0.025	11.478	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.021	0.000	7.256	0.022	0.022	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.040	0.000	7.227	0.018	0.018	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.896	-0.942	2.089	-10.245	-7.742	5.294	-4.216	-3.581	-0.057
168	A	174	LEU	0	-0.026	-0.028	5.001	-0.192	-0.191	-0.001	-0.005	0.004	0.000
169	A	175	GLU	-1	-0.804	-0.868	6.704	0.737	0.737	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.002	-0.019	7.846	-0.135	-0.135	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.837	0.897	11.419	-0.423	-0.423	0.000	0.000	0.000	0.000
172	A	178	TRP	0	0.023	0.003	14.024	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	179	TRP	0	-0.035	-0.025	14.186	0.036	0.036	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.860	0.931	19.995	-0.115	-0.115	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.776	-0.873	23.844	0.096	0.096	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.828	-0.922	25.757	0.093	0.093	0.000	0.000	0.000	0.000
177	A	183	GLY	0	-0.020	-0.003	28.332	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	184	GLY	0	-0.037	-0.020	30.164	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	185	GLY	0	-0.039	-0.020	28.131	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	186	GLY	0	-0.012	0.009	24.813	0.004	0.004	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.027	-0.026	21.126	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.023	0.018	21.102	0.021	0.021	0.000	0.000	0.000	0.000
183	A	189	PRO	0	0.012	0.000	16.902	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	190	GLN	0	-0.057	-0.029	18.393	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	191	THR	0	0.004	-0.002	17.660	0.024	0.024	0.000	0.000	0.000	0.000
186	A	192	SER	0	0.008	0.016	16.128	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.937	0.963	18.053	-0.131	-0.131	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.032	-0.015	17.875	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	195	HIS	0	0.005	-0.015	8.834	0.015	0.015	0.000	0.000	0.000	0.000
190	A	196	HIS	0	0.014	-0.005	13.224	0.004	0.004	0.000	0.000	0.000	0.000
191	A	197	ASP	-1	-0.816	-0.892	8.233	0.370	0.370	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.038	-0.003	7.698	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.014	0.006	10.889	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	200	PRO	0	0.003	-0.001	13.975	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.059	-0.053	15.385	0.021	0.021	0.000	0.000	0.000	0.000
196	A	202	GLY	0	-0.028	-0.007	18.337	0.008	0.008	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.018	-0.024	19.141	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	204	GLY	0	-0.013	0.002	17.002	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.058	-0.010	14.933	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	206	TYR	0	-0.062	-0.050	11.116	0.033	0.033	0.000	0.000	0.000	0.000
201	A	207	GLN	0	0.013	0.008	13.862	0.012	0.012	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.873	0.952	9.440	-0.272	-0.272	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.022	-0.007	13.723	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	210	ILE	0	0.012	0.020	14.051	0.029	0.029	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.789	-0.868	16.858	0.072	0.072	0.000	0.000	0.000	0.000
206	A	212	VAL	0	0.006	0.010	20.227	0.022	0.022	0.000	0.000	0.000	0.000
207	A	213	TYR	0	-0.013	-0.020	22.592	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.027	-0.010	25.841	0.007	0.007	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.788	-0.905	28.424	0.076	0.076	0.000	0.000	0.000	0.000
210	A	216	GLY	0	-0.023	-0.005	31.842	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	217	GLY	0	-0.007	-0.010	33.360	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.014	-0.005	30.729	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.795	-0.890	28.166	0.055	0.055	0.000	0.000	0.000	0.000
214	A	220	HIS	0	0.013	0.000	27.040	0.007	0.007	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.016	0.024	27.476	0.000	0.000	0.000	0.000	0.000	0.000
216	A	222	TYR	0	0.008	0.008	22.948	0.007	0.007	0.000	0.000	0.000	0.000
217	A	223	SER	0	-0.025	-0.011	21.028	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.866	0.926	15.400	-0.143	-0.143	0.000	0.000	0.000	0.000
219	A	226	VAL	0	0.015	0.000	11.760	0.051	0.051	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.914	0.957	8.337	0.037	0.037	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.061	0.027	6.423	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.015	0.006	6.240	0.135	0.135	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.011	0.019	8.526	0.108	0.108	0.000	0.000	0.000	0.000
224	A	231	THR	0	-0.034	-0.028	10.510	0.031	0.031	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.056	0.034	12.189	0.039	0.039	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.072	-0.029	7.187	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.913	-0.938	10.628	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.042	-0.018	12.453	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	236	GLN	0	0.081	0.051	14.182	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	237	ILE	0	0.005	-0.016	15.806	0.026	0.026	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.022	0.005	18.562	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.834	0.878	21.046	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	240	TRP	0	-0.001	-0.006	23.855	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.889	0.923	24.589	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	242	GLY	0	-0.052	-0.009	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)