FMO DATABASE

FMODB ID: 76LVK

Calculation Name: 4MEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MEM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5D006

Base Structure: X-ray

Registration Date: 2023-09-24

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	-2378097.667116
FMO2-HF: Nuclear repulsion	2292593.921009
FMO2-HF: Total energy	-85503.746107
FMO2-MP2: Total energy	-85755.293548

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:ALA)

Summations of interaction energy for fragment #1(A:26:ALA)

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.
1.236	2.582	-0.021	-0.578	-0.746	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.026

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].
3	A	28	PRO	0	-0.045	-0.018	3.808	0.323	1.669	-0.021	-0.578	-0.746
4	A	29	ASP	-1	-0.824	-0.907	6.467	0.698	0.698	0.000	0.000	0.000
5	A	30	LEU	0	0.036	0.029	9.564	-0.172	-0.172	0.000	0.000	0.000
6	A	31	ASP	-1	-0.801	-0.893	12.463	0.006	0.006	0.000	0.000	0.000
7	A	32	GLN	0	-0.026	-0.021	8.707	0.029	0.029	0.000	0.000	0.000
8	A	33	GLN	0	0.064	0.047	8.769	-0.128	-0.128	0.000	0.000	0.000
9	A	34	TRP	0	0.035	0.012	12.237	-0.020	-0.020	0.000	0.000	0.000
10	A	35	ARG	1	0.786	0.870	15.674	-0.008	-0.008	0.000	0.000	0.000
11	A	36	GLN	0	-0.010	0.011	10.039	-0.010	-0.010	0.000	0.000	0.000
12	A	37	ILE	0	-0.013	-0.006	13.109	-0.002	-0.002	0.000	0.000	0.000
13	A	38	GLY	0	0.006	0.000	16.295	0.014	0.014	0.000	0.000	0.000
14	A	39	ASN	0	-0.016	-0.019	18.344	0.022	0.022	0.000	0.000	0.000
15	A	40	GLY	0	-0.023	-0.005	18.317	0.000	0.000	0.000	0.000	0.000
16	A	41	ARG	1	0.917	0.940	19.116	0.096	0.096	0.000	0.000	0.000
17	A	42	GLU	-1	-0.958	-0.947	22.164	-0.069	-0.069	0.000	0.000	0.000
18	A	43	ARG	1	0.758	0.861	20.195	0.173	0.173	0.000	0.000	0.000
19	A	44	PRO	0	-0.008	-0.011	23.979	0.004	0.004	0.000	0.000	0.000
20	A	45	LEU	0	0.039	0.020	26.517	-0.008	-0.008	0.000	0.000	0.000
21	A	46	ARG	1	0.894	0.930	24.267	0.131	0.131	0.000	0.000	0.000
22	A	47	ALA	0	0.059	0.028	28.373	-0.006	-0.006	0.000	0.000	0.000
23	A	48	GLY	0	0.040	0.028	29.068	-0.003	-0.003	0.000	0.000	0.000
24	A	49	GLU	-1	-0.787	-0.855	24.160	-0.159	-0.159	0.000	0.000	0.000
25	A	50	SER	0	-0.048	-0.059	21.817	0.012	0.012	0.000	0.000	0.000
26	A	51	TRP	0	-0.027	-0.024	21.999	-0.018	-0.018	0.000	0.000	0.000
27	A	52	PHE	0	0.028	0.008	19.442	0.000	0.000	0.000	0.000	0.000
28	A	53	LEU	0	0.007	0.021	21.538	0.003	0.003	0.000	0.000	0.000
29	A	54	VAL	0	-0.028	-0.007	18.788	-0.013	-0.013	0.000	0.000	0.000
30	A	55	GLU	-1	-0.748	-0.844	21.396	-0.031	-0.031	0.000	0.000	0.000
31	A	56	LYS	1	0.861	0.916	22.332	0.034	0.034	0.000	0.000	0.000
32	A	57	HIS	1	0.823	0.867	23.605	0.034	0.034	0.000	0.000	0.000
33	A	58	TRP	0	0.020	0.024	13.867	0.003	0.003	0.000	0.000	0.000
34	A	59	TYR	0	0.066	0.030	19.018	0.013	0.013	0.000	0.000	0.000
35	A	60	LYS	1	0.816	0.885	19.887	0.018	0.018	0.000	0.000	0.000
36	A	61	GLN	0	0.014	0.015	18.381	0.022	0.022	0.000	0.000	0.000
37	A	62	TRP	0	0.021	0.013	12.848	0.027	0.027	0.000	0.000	0.000
38	A	63	GLU	-1	-0.796	-0.867	16.497	0.006	0.006	0.000	0.000	0.000
39	A	64	ALA	0	-0.049	-0.029	19.041	0.014	0.014	0.000	0.000	0.000
40	A	65	TYR	0	-0.077	-0.053	11.064	0.010	0.010	0.000	0.000	0.000
41	A	66	VAL	0	-0.024	-0.017	13.427	0.032	0.032	0.000	0.000	0.000
42	A	67	LYS	1	0.796	0.877	15.843	0.006	0.006	0.000	0.000	0.000
43	A	68	GLY	0	-0.017	0.008	18.534	-0.001	-0.001	0.000	0.000	0.000
44	A	69	GLY	0	-0.033	-0.010	16.942	0.001	0.001	0.000	0.000	0.000
45	A	70	ASP	-1	-0.868	-0.941	15.833	0.405	0.405	0.000	0.000	0.000
46	A	71	GLN	0	-0.008	-0.013	8.093	-0.184	-0.184	0.000	0.000	0.000
47	A	72	ASP	-1	-0.917	-0.938	11.943	0.846	0.846	0.000	0.000	0.000
48	A	73	ALA	0	0.001	0.020	14.017	-0.067	-0.067	0.000	0.000	0.000
49	A	74	SER	0	-0.041	-0.037	15.682	0.011	0.011	0.000	0.000	0.000
50	A	75	THR	0	-0.023	-0.022	17.957	-0.011	-0.011	0.000	0.000	0.000
51	A	76	PHE	0	0.067	0.031	9.301	-0.052	-0.052	0.000	0.000	0.000
52	A	77	PRO	0	-0.045	-0.013	13.194	-0.020	-0.020	0.000	0.000	0.000
53	A	78	GLY	0	-0.005	0.007	13.530	-0.019	-0.019	0.000	0.000	0.000
54	A	79	SER	0	-0.038	-0.026	12.741	-0.016	-0.016	0.000	0.000	0.000
55	A	80	ILE	0	-0.026	-0.011	13.505	0.032	0.032	0.000	0.000	0.000
56	A	81	ASN	0	-0.001	-0.005	16.343	-0.007	-0.007	0.000	0.000	0.000
57	A	82	ASN	0	0.019	-0.009	19.901	0.013	0.013	0.000	0.000	0.000
58	A	83	SER	0	0.018	0.009	22.772	0.006	0.006	0.000	0.000	0.000
59	A	84	GLY	0	0.005	0.007	25.322	0.003	0.003	0.000	0.000	0.000
60	A	85	LEU	0	-0.031	-0.018	24.361	0.002	0.002	0.000	0.000	0.000
61	A	86	PHE	0	-0.016	-0.007	23.668	-0.002	-0.002	0.000	0.000	0.000
62	A	87	GLU	-1	-0.842	-0.910	29.202	-0.038	-0.038	0.000	0.000	0.000
63	A	88	ASP	-1	-0.744	-0.853	31.956	-0.053	-0.053	0.000	0.000	0.000
64	A	89	GLN	0	-0.036	-0.029	26.428	-0.005	-0.005	0.000	0.000	0.000
65	A	90	ILE	0	-0.046	-0.014	29.131	-0.001	-0.001	0.000	0.000	0.000
66	A	91	SER	0	-0.072	-0.065	30.648	-0.005	-0.005	0.000	0.000	0.000
67	A	92	TRP	0	0.006	-0.004	24.981	-0.007	-0.007	0.000	0.000	0.000
68	A	93	HIS	1	0.832	0.908	28.742	0.062	0.062	0.000	0.000	0.000
69	A	94	LEU	0	-0.019	-0.006	27.677	-0.001	-0.001	0.000	0.000	0.000
70	A	95	ARG	1	0.892	0.941	30.795	0.044	0.044	0.000	0.000	0.000
71	A	96	GLU	-1	-0.825	-0.898	33.195	-0.044	-0.044	0.000	0.000	0.000
72	A	97	ARG	1	0.783	0.884	35.753	0.042	0.042	0.000	0.000	0.000
73	A	98	LEU	0	0.021	0.032	29.641	0.002	0.002	0.000	0.000	0.000
74	A	99	VAL	0	-0.008	-0.018	32.744	-0.003	-0.003	0.000	0.000	0.000
75	A	100	GLU	-1	-0.913	-0.956	27.624	-0.081	-0.081	0.000	0.000	0.000
76	A	101	GLY	0	-0.019	-0.004	28.629	0.005	0.005	0.000	0.000	0.000
77	A	102	ASP	-1	-0.928	-0.956	29.744	-0.026	-0.026	0.000	0.000	0.000
78	A	103	ASP	-1	-0.846	-0.924	29.305	-0.040	-0.040	0.000	0.000	0.000
79	A	104	TYR	0	-0.038	-0.032	25.280	-0.006	-0.006	0.000	0.000	0.000
80	A	105	VAL	0	-0.042	-0.017	22.068	0.007	0.007	0.000	0.000	0.000
81	A	106	LEU	0	0.029	0.022	23.064	-0.012	-0.012	0.000	0.000	0.000
82	A	107	LEU	0	-0.022	-0.012	16.735	0.000	0.000	0.000	0.000	0.000
83	A	108	PRO	0	0.005	0.012	19.274	-0.005	-0.005	0.000	0.000	0.000
84	A	109	ALA	0	0.063	0.024	18.087	-0.025	-0.025	0.000	0.000	0.000
85	A	110	PRO	0	-0.046	-0.016	15.026	-0.033	-0.033	0.000	0.000	0.000
86	A	111	ALA	0	0.026	0.008	13.635	-0.065	-0.065	0.000	0.000	0.000
87	A	112	TRP	0	0.049	0.020	13.811	-0.043	-0.043	0.000	0.000	0.000
88	A	113	ASN	0	0.026	-0.002	12.209	-0.014	-0.014	0.000	0.000	0.000
89	A	114	TYR	0	-0.031	-0.008	8.156	-0.021	-0.021	0.000	0.000	0.000
90	A	115	LEU	0	0.052	0.042	9.053	-0.154	-0.154	0.000	0.000	0.000
91	A	116	VAL	0	0.013	-0.001	10.776	-0.007	-0.007	0.000	0.000	0.000
92	A	117	SER	0	-0.109	-0.058	6.352	-0.123	-0.123	0.000	0.000	0.000
93	A	118	TRP	0	-0.026	-0.017	5.549	-0.028	-0.028	0.000	0.000	0.000
94	A	119	TYR	0	-0.015	-0.031	7.183	0.215	0.215	0.000	0.000	0.000
95	A	120	GLY	0	0.009	0.020	9.943	0.090	0.090	0.000	0.000	0.000
96	A	121	LEU	0	-0.016	-0.015	11.745	0.041	0.041	0.000	0.000	0.000
97	A	122	LYS	1	0.819	0.887	15.531	0.055	0.055	0.000	0.000	0.000
98	A	123	ASP	-1	-0.869	-0.914	17.863	-0.056	-0.056	0.000	0.000	0.000
99	A	124	ASP	-1	-0.882	-0.938	19.020	-0.110	-0.110	0.000	0.000	0.000
100	A	125	GLN	0	-0.042	-0.026	20.234	-0.004	-0.004	0.000	0.000	0.000
101	A	126	PRO	0	0.011	0.028	19.719	-0.022	-0.022	0.000	0.000	0.000
102	A	127	PRO	0	-0.007	-0.015	18.212	0.004	0.004	0.000	0.000	0.000
103	A	128	ILE	0	-0.006	-0.006	20.178	0.012	0.012	0.000	0.000	0.000
104	A	129	GLU	-1	-0.839	-0.877	21.948	-0.178	-0.178	0.000	0.000	0.000
105	A	130	ARG	1	0.863	0.935	23.519	0.115	0.115	0.000	0.000	0.000
106	A	131	LYS	1	0.920	0.946	24.774	0.131	0.131	0.000	0.000	0.000
107	A	132	VAL	0	-0.046	-0.008	27.099	0.008	0.008	0.000	0.000	0.000
108	A	133	ILE	0	-0.013	-0.004	29.584	-0.001	-0.001	0.000	0.000	0.000
109	A	134	GLU	-1	-0.837	-0.924	33.260	-0.072	-0.072	0.000	0.000	0.000
110	A	135	LEU	0	0.023	0.008	36.245	0.002	0.002	0.000	0.000	0.000
111	A	136	PRO	0	0.031	0.009	39.543	0.000	0.000	0.000	0.000	0.000
112	A	137	GLY	0	-0.008	0.002	41.545	0.002	0.002	0.000	0.000	0.000
113	A	138	ILE	0	-0.054	-0.027	36.729	0.000	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.821	0.912	31.522	0.074	0.074	0.000	0.000	0.000
115	A	140	LYS	1	0.876	0.927	32.273	0.065	0.065	0.000	0.000	0.000
116	A	141	VAL	0	0.042	0.024	26.863	-0.003	-0.003	0.000	0.000	0.000
117	A	142	GLU	-1	-0.770	-0.867	29.839	-0.062	-0.062	0.000	0.000	0.000
118	A	143	VAL	0	0.030	0.001	28.696	-0.005	-0.005	0.000	0.000	0.000
119	A	144	TYR	0	-0.058	-0.056	30.626	-0.002	-0.002	0.000	0.000	0.000
120	A	145	PRO	0	-0.006	0.013	31.363	0.004	0.004	0.000	0.000	0.000
121	A	146	ILE	0	-0.018	0.013	34.462	0.002	0.002	0.000	0.000	0.000
122	A	147	GLU	-1	-0.818	-0.897	34.170	-0.070	-0.070	0.000	0.000	0.000
123	A	148	LEU	0	-0.004	0.005	38.031	0.004	0.004	0.000	0.000	0.000
124	A	149	LEU	0	0.005	0.008	40.488	-0.002	-0.002	0.000	0.000	0.000
125	A	150	LEU	0	0.023	0.009	40.906	0.003	0.003	0.000	0.000	0.000
126	A	151	VAL	0	0.023	0.009	43.991	0.000	0.000	0.000	0.000	0.000
127	A	152	GLN	0	0.016	0.013	46.840	0.001	0.001	0.000	0.000	0.000
128	A	153	HIS	0	-0.010	-0.028	49.052	0.001	0.001	0.000	0.000	0.000
129	A	154	SER	0	-0.041	-0.040	52.470	0.001	0.001	0.000	0.000	0.000
130	A	155	ASP	-1	-0.849	-0.911	47.730	-0.039	-0.039	0.000	0.000	0.000
131	A	156	MET	0	-0.028	-0.013	48.942	-0.001	-0.001	0.000	0.000	0.000
132	A	157	GLU	-1	-0.984	-0.973	48.871	-0.032	-0.032	0.000	0.000	0.000
133	A	158	THR	0	-0.055	-0.034	43.727	-0.002	-0.002	0.000	0.000	0.000
134	A	159	ALA	0	-0.033	-0.014	44.152	0.000	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.006	0.001	39.169	-0.002	-0.002	0.000	0.000	0.000
136	A	161	THR	0	-0.003	-0.010	37.207	0.002	0.002	0.000	0.000	0.000
137	A	162	ILE	0	-0.024	-0.004	35.977	-0.004	-0.004	0.000	0.000	0.000
138	A	163	GLN	0	-0.074	-0.034	31.016	-0.002	-0.002	0.000	0.000	0.000
139	A	164	PHE	0	0.029	0.012	34.662	-0.002	-0.002	0.000	0.000	0.000
140	A	165	SER	0	-0.031	-0.027	34.324	-0.001	-0.001	0.000	0.000	0.000
141	A	166	TYR	0	-0.014	-0.022	36.031	0.002	0.002	0.000	0.000	0.000
142	A	167	SER	0	-0.059	-0.047	36.445	0.002	0.002	0.000	0.000	0.000
143	A	168	ASP	-1	-0.804	-0.892	36.706	-0.070	-0.070	0.000	0.000	0.000
144	A	169	SER	0	0.013	-0.002	39.364	0.002	0.002	0.000	0.000	0.000
145	A	170	VAL	0	0.039	0.008	42.469	-0.001	-0.001	0.000	0.000	0.000
146	A	171	ASP	-1	-0.870	-0.918	44.628	-0.047	-0.047	0.000	0.000	0.000
147	A	172	LEU	0	0.006	0.011	36.934	0.000	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.018	0.023	40.682	-0.002	-0.002	0.000	0.000	0.000
149	A	174	LEU	0	-0.039	-0.019	41.993	0.000	0.000	0.000	0.000	0.000
150	A	175	GLN	0	-0.044	-0.041	41.157	-0.001	-0.001	0.000	0.000	0.000
151	A	176	THR	0	0.029	0.012	37.160	-0.002	-0.002	0.000	0.000	0.000
152	A	177	ALA	0	0.000	-0.005	39.766	-0.001	-0.001	0.000	0.000	0.000
153	A	178	ARG	1	0.806	0.876	42.370	0.045	0.045	0.000	0.000	0.000
154	A	179	GLU	-1	-0.953	-0.964	37.217	-0.069	-0.069	0.000	0.000	0.000
155	A	180	GLN	0	-0.028	-0.020	35.947	-0.003	-0.003	0.000	0.000	0.000
156	A	181	PHE	0	-0.062	-0.034	39.859	0.000	0.000	0.000	0.000	0.000
157	A	182	LEU	0	-0.075	-0.026	40.736	0.002	0.002	0.000	0.000	0.000
158	A	183	VAL	0	-0.009	0.000	43.656	0.002	0.002	0.000	0.000	0.000
159	A	184	GLU	-1	-0.880	-0.921	45.642	-0.041	-0.041	0.000	0.000	0.000
160	A	185	PRO	0	-0.017	-0.024	46.346	0.001	0.001	0.000	0.000	0.000
161	A	186	GLN	0	-0.075	-0.059	48.025	-0.001	-0.001	0.000	0.000	0.000
162	A	187	GLU	-1	-0.865	-0.911	50.896	-0.034	-0.034	0.000	0.000	0.000
163	A	188	ASP	-1	-0.781	-0.849	51.080	-0.035	-0.035	0.000	0.000	0.000
164	A	189	THR	0	0.031	0.012	48.777	0.000	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.761	0.880	51.060	0.030	0.030	0.000	0.000	0.000
166	A	191	LEU	0	0.053	0.030	46.189	0.000	0.000	0.000	0.000	0.000
167	A	192	TRP	0	-0.030	-0.027	50.588	0.002	0.002	0.000	0.000	0.000
168	A	193	THR	0	0.004	-0.010	48.975	-0.001	-0.001	0.000	0.000	0.000
169	A	194	LYS	1	0.928	0.967	51.164	0.031	0.031	0.000	0.000	0.000
170	A	195	ASN	0	0.069	0.050	51.107	0.000	0.000	0.000	0.000	0.000
171	A	196	SER	0	-0.022	-0.036	50.361	0.001	0.001	0.000	0.000	0.000
172	A	197	GLU	-1	-0.945	-0.926	52.795	-0.024	-0.024	0.000	0.000	0.000
173	A	198	GLY	0	-0.048	-0.032	55.896	0.001	0.001	0.000	0.000	0.000
174	A	199	SER	0	-0.072	-0.049	55.975	0.001	0.001	0.000	0.000	0.000
175	A	200	LEU	0	-0.050	-0.021	54.511	-0.001	-0.001	0.000	0.000	0.000
176	A	201	ASP	-1	-0.814	-0.901	55.002	-0.027	-0.027	0.000	0.000	0.000
177	A	202	ARG	1	0.893	0.943	54.386	0.028	0.028	0.000	0.000	0.000
178	A	203	LEU	0	0.018	0.004	48.320	0.001	0.001	0.000	0.000	0.000
179	A	204	CYS	0	-0.055	-0.032	51.939	-0.001	-0.001	0.000	0.000	0.000
180	A	205	ASN	0	-0.001	-0.003	51.568	-0.001	-0.001	0.000	0.000	0.000
181	A	206	THR	0	0.016	-0.010	47.918	0.000	0.000	0.000	0.000	0.000
182	A	207	GLN	0	-0.031	-0.020	46.961	-0.003	-0.003	0.000	0.000	0.000
183	A	208	ILE	0	-0.043	-0.004	47.024	0.000	0.000	0.000	0.000	0.000
184	A	209	THR	0	-0.013	-0.037	42.311	-0.002	-0.002	0.000	0.000	0.000
185	A	210	LEU	0	0.015	0.001	40.212	0.003	0.003	0.000	0.000	0.000
186	A	211	LEU	0	-0.016	-0.006	41.656	0.002	0.002	0.000	0.000	0.000
187	A	212	ASP	-1	-0.855	-0.904	44.032	-0.040	-0.040	0.000	0.000	0.000
188	A	213	ALA	0	-0.066	-0.027	46.550	0.002	0.002	0.000	0.000	0.000
189	A	214	CYS	0	-0.108	-0.043	47.033	0.002	0.002	0.000	0.000	0.000
190	A	215	LEU	0	-0.026	-0.003	44.016	0.001	0.001	0.000	0.000	0.000
191	A	216	GLU	-1	-0.876	-0.945	43.879	-0.038	-0.038	0.000	0.000	0.000
192	A	217	THR	0	0.002	-0.013	38.254	-0.002	-0.002	0.000	0.000	0.000
193	A	218	GLY	0	-0.017	-0.020	41.058	0.002	0.002	0.000	0.000	0.000
194	A	219	GLN	0	-0.035	-0.014	42.315	0.002	0.002	0.000	0.000	0.000
195	A	220	LEU	0	-0.003	0.004	44.735	-0.002	-0.002	0.000	0.000	0.000
196	A	221	VAL	0	-0.029	-0.013	45.344	0.002	0.002	0.000	0.000	0.000
197	A	222	ILE	0	0.010	0.009	47.043	-0.001	-0.001	0.000	0.000	0.000
198	A	223	MET	0	0.002	0.014	46.336	0.000	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.701	-0.793	49.394	-0.029	-0.029	0.000	0.000	0.000
200	A	225	THR	0	0.062	0.016	50.950	-0.001	-0.001	0.000	0.000	0.000
201	A	226	ARG	1	0.744	0.859	53.274	0.032	0.032	0.000	0.000	0.000
202	A	227	ASN	0	0.016	0.011	56.474	-0.001	-0.001	0.000	0.000	0.000
203	A	228	LYS	1	0.889	0.916	55.252	0.033	0.033	0.000	0.000	0.000
204	A	229	ASP	-1	-0.836	-0.879	60.423	-0.025	-0.025	0.000	0.000	0.000
205	A	230	GLY	0	-0.008	-0.003	61.088	0.001	0.001	0.000	0.000	0.000
206	A	231	THR	0	-0.056	-0.047	61.777	0.000	0.000	0.000	0.000	0.000
207	A	232	TRP	0	0.011	-0.013	54.328	-0.001	-0.001	0.000	0.000	0.000
208	A	233	PRO	0	0.064	0.040	56.572	0.001	0.001	0.000	0.000	0.000
209	A	234	SER	0	-0.086	-0.073	57.606	0.001	0.001	0.000	0.000	0.000
210	A	235	ALA	0	-0.076	-0.054	59.636	0.001	0.001	0.000	0.000	0.000
211	A	236	GLN	0	-0.037	-0.021	62.567	0.001	0.001	0.000	0.000	0.000
212	A	237	LEU	0	-0.029	0.001	65.094	0.001	0.001	0.000	0.000	0.000

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