FMO DATABASE

FMODB ID: 823RY

Calculation Name: 4E72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E72

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUJ3

Base Structure: X-ray

Registration Date: 2023-06-20

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2589099.871598
FMO2-HF: Nuclear repulsion	2501818.009269
FMO2-HF: Total energy	-87281.862329
FMO2-MP2: Total energy	-87539.449993

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:26:GLY)

Summations of interaction energy for fragment #1(A:26: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.
-7.02	-3.208	4.071	-4.098	-3.785	-0.028

Interaction energy analysis for fragmet #1(A:26:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / 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	A	28	ASP	-1	-0.896	-0.970	3.672	-1.744	-0.560	0.002	-0.532	-0.654	0.001
4	A	29	ASP	-1	-0.905	-0.933	2.293	-8.532	-6.130	4.068	-3.425	-3.046	-0.029
5	A	30	PRO	0	-0.052	-0.018	4.385	0.223	0.154	-0.001	-0.019	0.089	0.000
6	A	31	LEU	0	-0.011	-0.016	5.841	0.050	0.050	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.020	0.011	6.197	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.088	-0.059	9.442	0.102	0.102	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.880	-0.928	12.878	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	35	ARG	1	0.807	0.859	16.381	0.071	0.071	0.000	0.000	0.000	0.000
11	A	36	LEU	0	-0.021	-0.010	19.671	0.006	0.006	0.000	0.000	0.000	0.000
12	A	37	ALA	0	-0.004	-0.005	22.570	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	38	SER	0	-0.026	-0.009	25.398	0.005	0.005	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.819	-0.902	29.111	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	40	HIS	0	-0.071	-0.043	30.973	0.001	0.001	0.000	0.000	0.000	0.000
16	A	41	LEU	0	0.045	0.009	35.531	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.843	0.934	39.277	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.020	-0.007	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	44	GLY	0	-0.034	-0.010	43.377	0.000	0.000	0.000	0.000	0.000	0.000
20	A	45	CYS	0	-0.010	0.018	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.052	-0.039	45.562	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.030	0.019	47.131	0.000	0.000	0.000	0.000	0.000	0.000
23	A	48	GLU	-1	-0.911	-0.964	45.104	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	49	GLN	0	-0.021	-0.013	44.743	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	50	CYS	0	-0.034	-0.012	42.278	0.003	0.003	0.000	0.000	0.000	0.000
26	A	51	PRO	0	-0.026	0.007	42.159	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.006	0.006	35.444	0.002	0.002	0.000	0.000	0.000	0.000
28	A	53	VAL	0	-0.026	-0.021	32.537	0.000	0.000	0.000	0.000	0.000	0.000
29	A	54	ASN	0	-0.073	-0.042	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	55	ILE	0	0.010	0.005	26.125	0.000	0.000	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.762	-0.838	23.628	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	57	THR	0	0.037	0.004	21.826	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.026	-0.008	16.126	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	59	LYS	1	0.852	0.924	16.305	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	60	PHE	0	0.026	0.001	10.930	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.001	0.000	10.986	0.094	0.094	0.000	0.000	0.000	0.000
37	A	62	ASP	-1	-0.871	-0.937	6.627	1.089	1.089	0.000	0.000	0.000	0.000
38	A	63	GLU	-1	-0.824	-0.871	8.469	1.157	1.157	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.068	0.039	10.556	-0.187	-0.187	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.023	-0.030	12.375	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.003	-0.007	11.980	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.768	-0.857	15.764	0.175	0.175	0.000	0.000	0.000	0.000
43	A	68	PRO	0	0.005	-0.002	18.102	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	69	ILE	0	-0.039	-0.013	17.271	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	70	VAL	0	0.021	-0.001	17.911	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	71	GLU	-1	-0.849	-0.907	20.789	0.069	0.069	0.000	0.000	0.000	0.000
47	A	72	ARG	1	0.886	0.929	23.737	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	73	ALA	0	-0.012	-0.012	23.104	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.003	-0.015	23.839	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.003	0.012	26.531	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.781	-0.853	28.476	0.028	0.028	0.000	0.000	0.000	0.000
52	A	77	MET	0	-0.128	-0.037	27.540	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	78	THR	0	-0.076	-0.052	30.643	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	79	ARG	1	0.794	0.888	32.255	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.840	-0.887	35.336	0.008	0.008	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.062	-0.041	37.774	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.050	-0.060	37.048	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.863	-0.916	37.417	0.017	0.017	0.000	0.000	0.000	0.000
59	A	84	THR	0	-0.046	-0.032	39.002	0.004	0.004	0.000	0.000	0.000	0.000
60	A	85	PRO	0	-0.048	-0.018	36.380	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.006	0.006	30.315	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	PRO	0	0.004	-0.002	32.901	0.005	0.005	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.029	-0.020	31.438	0.002	0.002	0.000	0.000	0.000	0.000
64	A	89	SER	0	0.010	0.002	28.097	0.006	0.006	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.038	0.013	25.137	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.050	0.028	29.105	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	92	ALA	0	-0.106	-0.052	31.030	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	93	TYR	0	0.053	-0.005	31.938	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	94	GLU	-1	-0.831	-0.908	32.432	0.014	0.014	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.936	0.973	34.276	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	96	GLN	0	0.025	0.014	36.818	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	PHE	0	0.012	0.020	37.012	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.018	-0.017	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	99	ASP	-1	-0.953	-0.985	39.946	0.017	0.017	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.049	-0.041	41.630	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.021	0.012	41.523	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.863	-0.923	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	103	PRO	0	-0.024	-0.037	45.445	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	GLY	0	0.017	0.014	44.887	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	105	TRP	0	-0.080	-0.034	41.704	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.007	-0.007	37.862	0.000	0.000	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.004	0.020	33.794	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.037	-0.020	31.417	0.002	0.002	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.015	-0.012	27.934	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.046	-0.037	23.974	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	111	ALA	0	-0.010	-0.008	20.630	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.920	0.958	19.167	0.126	0.126	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.017	0.001	13.013	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	114	ARG	1	0.724	0.839	16.315	0.180	0.180	0.000	0.000	0.000	0.000
90	A	115	GLU	-1	-0.816	-0.925	15.518	-0.318	-0.318	0.000	0.000	0.000	0.000
91	A	116	GLN	0	0.015	0.010	8.958	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	117	HIS	1	0.811	0.880	10.945	0.482	0.482	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.721	-0.835	9.584	-0.598	-0.598	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.026	0.021	7.560	0.176	0.176	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.072	-0.033	8.547	0.278	0.278	0.000	0.000	0.000	0.000
96	A	121	VAL	0	0.012	0.002	10.127	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	122	ILE	0	-0.055	-0.016	12.702	0.084	0.084	0.000	0.000	0.000	0.000
98	A	123	ILE	0	0.046	0.020	15.250	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.829	-0.898	17.949	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	125	LEU	0	0.019	0.011	21.475	0.006	0.006	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.071	-0.057	24.219	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	127	SER	0	0.061	0.046	27.643	0.003	0.003	0.000	0.000	0.000	0.000
103	A	128	TYR	0	-0.022	-0.028	30.786	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	129	LEU	0	0.040	0.049	34.257	0.002	0.002	0.000	0.000	0.000	0.000
105	A	130	PHE	0	-0.025	-0.021	37.091	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.057	0.020	40.672	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	GLY	0	0.046	0.032	43.607	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLY	0	-0.011	0.006	45.764	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	ALA	0	-0.018	-0.027	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	HIS	1	0.855	0.917	41.903	0.024	0.024	0.000	0.000	0.000	0.000
111	A	136	GLY	0	0.055	0.048	39.956	0.002	0.002	0.000	0.000	0.000	0.000
112	A	137	MET	0	-0.031	-0.013	38.424	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	138	PRO	0	-0.039	-0.015	34.039	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.074	0.048	32.497	0.001	0.001	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.792	0.891	28.141	0.057	0.057	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.101	0.045	26.190	0.009	0.009	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.074	-0.041	21.536	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	143	ILE	0	0.021	0.019	18.233	0.020	0.020	0.000	0.000	0.000	0.000
119	A	144	ASN	0	0.007	0.001	17.461	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	145	TYR	0	-0.013	-0.033	11.538	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.749	-0.869	11.821	-0.193	-0.193	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.892	0.935	3.351	1.361	1.656	0.002	-0.122	-0.174	0.000
123	A	148	ARG	1	0.904	0.953	8.741	0.319	0.319	0.000	0.000	0.000	0.000
124	A	149	GLN	0	-0.075	-0.064	10.006	0.138	0.138	0.000	0.000	0.000	0.000
125	A	150	HIS	1	0.790	0.892	8.302	-0.869	-0.869	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.882	0.941	12.958	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	152	VAL	0	0.005	0.011	15.917	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.050	-0.024	16.374	0.013	0.013	0.000	0.000	0.000	0.000
129	A	154	SER	0	0.021	-0.020	19.830	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.058	0.008	23.229	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	156	GLN	0	0.011	0.000	25.618	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.791	-0.860	20.578	0.019	0.019	0.000	0.000	0.000	0.000
133	A	158	MET	0	-0.024	0.009	21.045	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	159	LEU	0	-0.010	0.015	22.488	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.010	0.010	25.573	0.010	0.010	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.039	0.001	26.779	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	GLY	0	0.027	0.023	29.749	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	163	GLN	0	-0.057	-0.026	30.091	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.763	-0.854	30.666	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.791	-0.886	32.058	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	166	ALA	0	0.067	0.038	33.310	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	167	PHE	0	0.019	-0.005	26.653	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	168	TRP	0	0.000	-0.017	30.750	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.849	0.915	33.946	0.039	0.039	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.034	-0.010	31.388	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	171	ALA	0	0.016	0.010	31.826	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.827	-0.893	33.232	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.056	-0.020	35.297	0.002	0.002	0.000	0.000	0.000	0.000
149	A	174	ALA	0	0.010	-0.001	32.424	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.051	0.019	34.388	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.844	0.906	37.070	0.056	0.056	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.001	0.002	35.330	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	TRP	0	0.017	0.008	34.050	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	LEU	0	0.018	0.009	36.823	0.001	0.001	0.000	0.000	0.000	0.000
155	A	180	LEU	0	-0.002	-0.001	39.872	0.001	0.001	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.044	-0.018	36.820	0.001	0.001	0.000	0.000	0.000	0.000
157	A	182	ASN	0	-0.059	-0.043	37.117	0.001	0.001	0.000	0.000	0.000	0.000
158	A	183	LYS	1	0.906	0.947	40.680	0.067	0.067	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.024	0.024	41.697	0.003	0.003	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.914	-0.938	43.644	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	186	GLN	0	-0.028	-0.029	45.158	0.004	0.004	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.856	-0.908	47.087	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.011	-0.011	48.133	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	ASP	-1	-0.879	-0.927	50.368	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	190	PHE	0	0.058	0.024	41.966	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	GLN	0	-0.098	-0.067	44.968	0.002	0.002	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.749	0.869	46.759	0.036	0.036	0.000	0.000	0.000	0.000
168	A	193	THR	0	-0.006	0.002	47.041	0.002	0.002	0.000	0.000	0.000	0.000
169	A	194	TRP	0	-0.053	-0.019	42.329	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	PRO	0	-0.005	0.009	43.525	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	196	PHE	0	-0.019	-0.015	34.884	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	GLN	0	0.019	0.002	36.291	0.006	0.006	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.844	0.904	33.844	0.028	0.028	0.000	0.000	0.000	0.000
174	A	199	THR	0	0.004	-0.009	30.015	0.004	0.004	0.000	0.000	0.000	0.000
175	A	200	PRO	0	0.026	0.012	29.238	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	201	HIS	0	-0.040	-0.016	26.597	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	202	VAL	0	-0.017	-0.014	24.177	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.024	0.012	21.025	0.002	0.002	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.024	0.023	17.860	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.008	0.007	18.032	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	206	PHE	0	0.010	0.004	14.811	0.024	0.024	0.000	0.000	0.000	0.000
182	A	207	GLY	0	0.007	0.002	18.666	0.007	0.007	0.000	0.000	0.000	0.000
183	A	208	ALA	0	-0.054	-0.043	22.069	0.019	0.019	0.000	0.000	0.000	0.000
184	A	209	VAL	0	0.024	0.040	22.765	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.013	-0.015	23.762	0.014	0.014	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.025	-0.012	25.646	0.005	0.005	0.000	0.000	0.000	0.000
187	A	212	LYS	1	0.848	0.909	25.836	0.114	0.114	0.000	0.000	0.000	0.000
188	A	213	TYR	0	-0.028	-0.025	29.059	0.005	0.005	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.769	-0.872	32.412	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	215	ALA	0	0.007	0.003	33.986	0.001	0.001	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.047	-0.018	36.901	0.003	0.003	0.000	0.000	0.000	0.000
192	A	217	SER	0	-0.033	-0.016	36.377	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	ILE	0	-0.003	-0.011	35.436	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.001	0.000	38.703	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	220	PRO	0	0.027	0.023	40.327	0.001	0.001	0.000	0.000	0.000	0.000
196	A	221	TYR	0	0.052	0.006	38.876	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.019	0.001	39.252	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	223	TYR	0	-0.004	-0.006	37.808	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.027	-0.019	34.264	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	225	HIS	0	0.024	0.014	31.488	0.004	0.004	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.006	0.015	31.504	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	227	GLU	-1	-0.724	-0.818	26.453	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	228	LEU	0	0.004	0.023	30.259	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	229	LYS	1	0.820	0.880	25.707	0.147	0.147	0.000	0.000	0.000	0.000
205	A	230	ILE	0	0.030	0.014	27.599	0.008	0.008	0.000	0.000	0.000	0.000
206	A	231	PRO	0	0.011	0.001	26.411	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	232	TYR	0	0.054	0.012	20.322	0.020	0.020	0.000	0.000	0.000	0.000
208	A	233	PRO	0	-0.025	-0.018	25.019	0.011	0.011	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.881	0.935	27.705	0.099	0.099	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.027	0.010	25.945	0.011	0.011	0.000	0.000	0.000	0.000
211	A	236	ASN	0	-0.015	-0.002	26.421	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.028	0.020	26.697	0.008	0.008	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.035	-0.007	27.634	0.009	0.009	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.032	0.016	21.936	0.008	0.008	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.805	0.880	21.018	0.039	0.039	0.000	0.000	0.000	0.000
216	A	241	PRO	0	0.041	0.001	20.768	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	242	ASN	0	-0.066	-0.032	16.400	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	243	LEU	0	-0.014	0.001	15.886	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	244	PHE	0	-0.053	-0.017	17.509	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	245	PRO	0	-0.029	0.011	16.095	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.031	0.013	13.691	0.048	0.048	0.000	0.000	0.000	0.000
222	A	247	ARG	1	0.885	0.948	14.748	0.238	0.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLY)