FMO DATABASE

FMODB ID: MNG1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2377083.37046
FMO2-HF: Nuclear repulsion	2291580.758178
FMO2-HF: Total energy	-85502.612282
FMO2-MP2: Total energy	-85754.109506

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.
1.167	2.513	-0.023	-0.578	-0.745	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 : -0.025

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	-0.035	-0.013	3.808	0.295	1.641	-0.023	-0.578	-0.745
4	A	29	ASP	-1	-0.803	-0.899	6.464	0.676	0.676	0.000	0.000	0.000
5	A	30	LEU	0	0.021	0.019	9.567	-0.169	-0.169	0.000	0.000	0.000
6	A	31	ASP	-1	-0.842	-0.927	12.468	0.009	0.009	0.000	0.000	0.000
7	A	32	GLN	0	-0.015	-0.018	8.414	0.047	0.047	0.000	0.000	0.000
8	A	33	GLN	0	0.058	0.053	8.605	-0.114	-0.114	0.000	0.000	0.000
9	A	34	TRP	0	0.009	0.001	12.237	-0.018	-0.018	0.000	0.000	0.000
10	A	35	ARG	1	0.844	0.923	15.680	0.005	0.005	0.000	0.000	0.000
11	A	36	GLN	0	0.008	0.011	10.253	-0.029	-0.029	0.000	0.000	0.000
12	A	37	ILE	0	-0.008	-0.002	12.987	0.001	0.001	0.000	0.000	0.000
13	A	38	GLY	0	-0.002	-0.006	16.204	0.016	0.016	0.000	0.000	0.000
14	A	39	ASN	0	-0.010	-0.018	18.122	0.024	0.024	0.000	0.000	0.000
15	A	40	GLY	0	-0.020	-0.001	18.230	0.001	0.001	0.000	0.000	0.000
16	A	41	ARG	1	0.902	0.932	19.027	0.106	0.106	0.000	0.000	0.000
17	A	42	GLU	-1	-0.953	-0.944	22.076	-0.073	-0.073	0.000	0.000	0.000
18	A	43	ARG	1	0.760	0.868	20.455	0.180	0.180	0.000	0.000	0.000
19	A	44	PRO	0	-0.018	-0.012	23.893	0.005	0.005	0.000	0.000	0.000
20	A	45	LEU	0	0.033	0.012	26.439	-0.009	-0.009	0.000	0.000	0.000
21	A	46	ARG	1	0.924	0.956	24.155	0.135	0.135	0.000	0.000	0.000
22	A	47	ALA	0	0.066	0.031	28.309	-0.006	-0.006	0.000	0.000	0.000
23	A	48	GLY	0	0.048	0.033	29.000	-0.003	-0.003	0.000	0.000	0.000
24	A	49	GLU	-1	-0.821	-0.881	24.110	-0.169	-0.169	0.000	0.000	0.000
25	A	50	SER	0	-0.060	-0.090	21.893	0.014	0.014	0.000	0.000	0.000
26	A	51	TRP	0	-0.031	-0.021	21.892	-0.019	-0.019	0.000	0.000	0.000
27	A	52	PHE	0	0.035	0.013	19.276	0.000	0.000	0.000	0.000	0.000
28	A	53	LEU	0	0.000	0.012	21.435	0.002	0.002	0.000	0.000	0.000
29	A	54	VAL	0	-0.035	-0.010	18.440	-0.013	-0.013	0.000	0.000	0.000
30	A	55	GLU	-1	-0.732	-0.856	21.297	-0.036	-0.036	0.000	0.000	0.000
31	A	56	LYS	1	0.882	0.935	22.329	0.042	0.042	0.000	0.000	0.000
32	A	57	HIS	1	0.830	0.875	23.602	0.037	0.037	0.000	0.000	0.000
33	A	58	TRP	0	0.033	0.030	13.896	0.006	0.006	0.000	0.000	0.000
34	A	59	TYR	0	0.066	0.029	19.015	0.015	0.015	0.000	0.000	0.000
35	A	60	LYS	1	0.857	0.923	19.884	0.024	0.024	0.000	0.000	0.000
36	A	61	GLN	0	0.012	0.013	18.318	0.029	0.029	0.000	0.000	0.000
37	A	62	TRP	0	0.025	0.016	12.872	0.032	0.032	0.000	0.000	0.000
38	A	63	GLU	-1	-0.852	-0.929	16.493	-0.006	-0.006	0.000	0.000	0.000
39	A	64	ALA	0	-0.065	-0.039	19.037	0.014	0.014	0.000	0.000	0.000
40	A	65	TYR	0	-0.077	-0.054	11.077	0.014	0.014	0.000	0.000	0.000
41	A	66	VAL	0	-0.018	-0.008	13.472	0.032	0.032	0.000	0.000	0.000
42	A	67	LYS	1	0.821	0.899	15.843	0.010	0.010	0.000	0.000	0.000
43	A	68	GLY	0	-0.019	0.007	18.533	0.000	0.000	0.000	0.000	0.000
44	A	69	GLY	0	-0.029	-0.008	16.954	0.002	0.002	0.000	0.000	0.000
45	A	70	ASP	-1	-0.875	-0.942	15.843	0.406	0.406	0.000	0.000	0.000
46	A	71	GLN	0	-0.022	-0.020	8.305	-0.107	-0.107	0.000	0.000	0.000
47	A	72	ASP	-1	-0.915	-0.935	11.938	0.813	0.813	0.000	0.000	0.000
48	A	73	ALA	0	-0.003	0.011	14.017	-0.068	-0.068	0.000	0.000	0.000
49	A	74	SER	0	-0.025	-0.032	15.677	0.011	0.011	0.000	0.000	0.000
50	A	75	THR	0	-0.039	-0.021	17.673	-0.011	-0.011	0.000	0.000	0.000
51	A	76	PHE	0	0.068	0.037	9.186	-0.066	-0.066	0.000	0.000	0.000
52	A	77	PRO	0	-0.031	-0.008	13.128	-0.021	-0.021	0.000	0.000	0.000
53	A	78	GLY	0	-0.016	-0.004	13.539	-0.017	-0.017	0.000	0.000	0.000
54	A	79	SER	0	-0.032	-0.019	12.893	-0.018	-0.018	0.000	0.000	0.000
55	A	80	ILE	0	-0.030	-0.015	13.542	0.034	0.034	0.000	0.000	0.000
56	A	81	ASN	0	0.002	0.002	16.340	-0.006	-0.006	0.000	0.000	0.000
57	A	82	ASN	0	0.033	0.010	19.899	0.016	0.016	0.000	0.000	0.000
58	A	83	SER	0	0.024	0.014	22.770	0.006	0.006	0.000	0.000	0.000
59	A	84	GLY	0	0.005	0.011	25.320	0.003	0.003	0.000	0.000	0.000
60	A	85	LEU	0	-0.047	-0.031	24.404	0.003	0.003	0.000	0.000	0.000
61	A	86	PHE	0	-0.017	-0.003	23.663	-0.002	-0.002	0.000	0.000	0.000
62	A	87	GLU	-1	-0.957	-0.978	29.135	-0.042	-0.042	0.000	0.000	0.000
63	A	88	ASP	-1	-0.797	-0.901	31.916	-0.054	-0.054	0.000	0.000	0.000
64	A	89	GLN	0	-0.050	-0.034	26.442	-0.003	-0.003	0.000	0.000	0.000
65	A	90	ILE	0	-0.033	0.000	29.099	-0.001	-0.001	0.000	0.000	0.000
66	A	91	SER	0	-0.057	-0.051	30.612	-0.004	-0.004	0.000	0.000	0.000
67	A	92	TRP	0	0.004	0.002	25.212	-0.007	-0.007	0.000	0.000	0.000
68	A	93	HIS	1	0.933	0.976	28.678	0.063	0.063	0.000	0.000	0.000
69	A	94	LEU	0	-0.021	-0.013	27.184	-0.001	-0.001	0.000	0.000	0.000
70	A	95	ARG	1	0.986	1.007	30.718	0.046	0.046	0.000	0.000	0.000
71	A	96	GLU	-1	-0.866	-0.941	33.109	-0.047	-0.047	0.000	0.000	0.000
72	A	97	ARG	1	0.841	0.913	35.665	0.044	0.044	0.000	0.000	0.000
73	A	98	LEU	0	0.001	0.024	29.387	0.002	0.002	0.000	0.000	0.000
74	A	99	VAL	0	0.002	-0.014	32.655	-0.003	-0.003	0.000	0.000	0.000
75	A	100	GLU	-1	-0.939	-0.966	27.951	-0.084	-0.084	0.000	0.000	0.000
76	A	101	GLY	0	-0.029	-0.015	28.526	0.005	0.005	0.000	0.000	0.000
77	A	102	ASP	-1	-0.931	-0.956	29.640	-0.032	-0.032	0.000	0.000	0.000
78	A	103	ASP	-1	-0.870	-0.937	29.277	-0.044	-0.044	0.000	0.000	0.000
79	A	104	TYR	0	-0.019	-0.019	25.157	-0.007	-0.007	0.000	0.000	0.000
80	A	105	VAL	0	-0.050	-0.022	22.251	0.008	0.008	0.000	0.000	0.000
81	A	106	LEU	0	0.034	0.024	22.955	-0.012	-0.012	0.000	0.000	0.000
82	A	107	LEU	0	-0.033	-0.021	16.754	-0.001	-0.001	0.000	0.000	0.000
83	A	108	PRO	0	0.013	0.022	19.169	-0.004	-0.004	0.000	0.000	0.000
84	A	109	ALA	0	0.073	0.025	17.971	-0.026	-0.026	0.000	0.000	0.000
85	A	110	PRO	0	-0.052	-0.014	14.963	-0.036	-0.036	0.000	0.000	0.000
86	A	111	ALA	0	0.032	0.006	13.566	-0.068	-0.068	0.000	0.000	0.000
87	A	112	TRP	0	0.038	0.018	13.690	-0.047	-0.047	0.000	0.000	0.000
88	A	113	ASN	0	0.026	0.000	12.078	-0.015	-0.015	0.000	0.000	0.000
89	A	114	TYR	0	-0.037	-0.009	8.078	-0.074	-0.074	0.000	0.000	0.000
90	A	115	LEU	0	0.056	0.050	8.940	-0.161	-0.161	0.000	0.000	0.000
91	A	116	VAL	0	0.010	0.003	10.682	-0.008	-0.008	0.000	0.000	0.000
92	A	117	SER	0	-0.115	-0.070	6.188	-0.116	-0.116	0.000	0.000	0.000
93	A	118	TRP	0	-0.024	-0.017	5.517	-0.049	-0.049	0.000	0.000	0.000
94	A	119	TYR	0	-0.015	-0.033	7.180	0.216	0.216	0.000	0.000	0.000
95	A	120	GLY	0	0.013	0.019	9.941	0.095	0.095	0.000	0.000	0.000
96	A	121	LEU	0	-0.019	-0.019	11.744	0.040	0.040	0.000	0.000	0.000
97	A	122	LYS	1	0.933	0.965	15.491	0.046	0.046	0.000	0.000	0.000
98	A	123	ASP	-1	-0.944	-0.967	17.861	-0.062	-0.062	0.000	0.000	0.000
99	A	124	ASP	-1	-0.910	-0.956	19.019	-0.116	-0.116	0.000	0.000	0.000
100	A	125	GLN	0	-0.046	-0.031	20.188	-0.006	-0.006	0.000	0.000	0.000
101	A	126	PRO	0	0.016	0.030	19.675	-0.023	-0.023	0.000	0.000	0.000
102	A	127	PRO	0	-0.014	-0.021	18.148	0.004	0.004	0.000	0.000	0.000
103	A	128	ILE	0	-0.003	-0.002	20.106	0.013	0.013	0.000	0.000	0.000
104	A	129	GLU	-1	-0.831	-0.856	21.905	-0.184	-0.184	0.000	0.000	0.000
105	A	130	ARG	1	0.864	0.935	23.430	0.121	0.121	0.000	0.000	0.000
106	A	131	LYS	1	0.917	0.940	24.681	0.136	0.136	0.000	0.000	0.000
107	A	132	VAL	0	-0.053	-0.011	26.989	0.008	0.008	0.000	0.000	0.000
108	A	133	ILE	0	-0.003	0.002	29.475	-0.001	-0.001	0.000	0.000	0.000
109	A	134	GLU	-1	-0.859	-0.959	33.153	-0.075	-0.075	0.000	0.000	0.000
110	A	135	LEU	0	0.008	0.003	36.158	0.002	0.002	0.000	0.000	0.000
111	A	136	PRO	0	0.032	0.012	39.433	-0.001	-0.001	0.000	0.000	0.000
112	A	137	GLY	0	-0.008	0.002	41.467	0.002	0.002	0.000	0.000	0.000
113	A	138	ILE	0	-0.052	-0.027	36.554	0.000	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.864	0.958	31.557	0.076	0.076	0.000	0.000	0.000
115	A	140	LYS	1	0.960	0.971	32.149	0.067	0.067	0.000	0.000	0.000
116	A	141	VAL	0	0.045	0.029	26.760	-0.003	-0.003	0.000	0.000	0.000
117	A	142	GLU	-1	-0.766	-0.863	29.728	-0.070	-0.070	0.000	0.000	0.000
118	A	143	VAL	0	0.013	-0.005	28.748	-0.005	-0.005	0.000	0.000	0.000
119	A	144	TYR	0	-0.059	-0.038	30.525	-0.002	-0.002	0.000	0.000	0.000
120	A	145	PRO	0	0.005	0.025	31.323	0.004	0.004	0.000	0.000	0.000
121	A	146	ILE	0	-0.020	0.014	34.372	0.002	0.002	0.000	0.000	0.000
122	A	147	GLU	-1	-0.899	-0.964	34.587	-0.070	-0.070	0.000	0.000	0.000
123	A	148	LEU	0	-0.011	0.002	37.957	0.004	0.004	0.000	0.000	0.000
124	A	149	LEU	0	0.007	0.010	40.424	-0.002	-0.002	0.000	0.000	0.000
125	A	150	LEU	0	0.026	0.007	41.081	0.003	0.003	0.000	0.000	0.000
126	A	151	VAL	0	0.034	0.018	43.932	0.000	0.000	0.000	0.000	0.000
127	A	152	GLN	0	0.048	0.029	46.788	0.001	0.001	0.000	0.000	0.000
128	A	153	HIS	0	-0.008	-0.026	49.003	0.001	0.001	0.000	0.000	0.000
129	A	154	SER	0	-0.044	-0.039	52.415	0.001	0.001	0.000	0.000	0.000
130	A	155	ASP	-1	-0.894	-0.941	47.986	-0.039	-0.039	0.000	0.000	0.000
131	A	156	MET	0	-0.041	-0.027	48.902	-0.001	-0.001	0.000	0.000	0.000
132	A	157	GLU	-1	-0.975	-0.969	48.705	-0.033	-0.033	0.000	0.000	0.000
133	A	158	THR	0	-0.048	-0.023	43.675	-0.001	-0.001	0.000	0.000	0.000
134	A	159	ALA	0	-0.026	-0.010	44.108	0.000	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.015	-0.004	38.938	-0.002	-0.002	0.000	0.000	0.000
136	A	161	THR	0	-0.010	-0.008	36.831	0.002	0.002	0.000	0.000	0.000
137	A	162	ILE	0	-0.022	-0.006	35.932	-0.004	-0.004	0.000	0.000	0.000
138	A	163	GLN	0	-0.023	-0.009	30.604	-0.002	-0.002	0.000	0.000	0.000
139	A	164	PHE	0	0.010	-0.001	34.588	-0.002	-0.002	0.000	0.000	0.000
140	A	165	SER	0	-0.046	-0.060	34.193	0.000	0.000	0.000	0.000	0.000
141	A	166	TYR	0	-0.036	-0.029	35.940	0.003	0.003	0.000	0.000	0.000
142	A	167	SER	0	-0.077	-0.054	36.341	0.003	0.003	0.000	0.000	0.000
143	A	168	ASP	-1	-0.792	-0.883	36.424	-0.074	-0.074	0.000	0.000	0.000
144	A	169	SER	0	0.022	0.008	39.273	0.003	0.003	0.000	0.000	0.000
145	A	170	VAL	0	0.036	0.010	42.385	-0.001	-0.001	0.000	0.000	0.000
146	A	171	ASP	-1	-0.950	-0.980	44.710	-0.050	-0.050	0.000	0.000	0.000
147	A	172	LEU	0	0.025	0.021	36.823	0.000	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.000	0.005	40.609	-0.002	-0.002	0.000	0.000	0.000
149	A	174	LEU	0	-0.047	-0.022	41.919	0.000	0.000	0.000	0.000	0.000
150	A	175	GLN	0	-0.006	-0.013	41.048	-0.002	-0.002	0.000	0.000	0.000
151	A	176	THR	0	0.032	0.025	37.238	-0.002	-0.002	0.000	0.000	0.000
152	A	177	ALA	0	-0.004	-0.010	39.704	-0.001	-0.001	0.000	0.000	0.000
153	A	178	ARG	1	0.779	0.868	42.312	0.046	0.046	0.000	0.000	0.000
154	A	179	GLU	-1	-0.945	-0.958	37.362	-0.069	-0.069	0.000	0.000	0.000
155	A	180	GLN	0	-0.029	-0.020	35.532	-0.002	-0.002	0.000	0.000	0.000
156	A	181	PHE	0	-0.081	-0.044	39.813	0.001	0.001	0.000	0.000	0.000
157	A	182	LEU	0	-0.079	-0.031	41.342	0.002	0.002	0.000	0.000	0.000
158	A	183	VAL	0	-0.010	0.003	43.619	0.002	0.002	0.000	0.000	0.000
159	A	184	GLU	-1	-0.874	-0.900	45.598	-0.042	-0.042	0.000	0.000	0.000
160	A	185	PRO	0	-0.016	-0.024	46.313	0.001	0.001	0.000	0.000	0.000
161	A	186	GLN	0	-0.072	-0.070	47.976	-0.001	-0.001	0.000	0.000	0.000
162	A	187	GLU	-1	-0.934	-0.954	50.651	-0.037	-0.037	0.000	0.000	0.000
163	A	188	ASP	-1	-0.827	-0.890	51.024	-0.037	-0.037	0.000	0.000	0.000
164	A	189	THR	0	0.048	0.006	48.824	0.000	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.790	0.914	50.985	0.031	0.031	0.000	0.000	0.000
166	A	191	LEU	0	0.053	0.029	46.196	0.000	0.000	0.000	0.000	0.000
167	A	192	TRP	0	-0.035	-0.014	50.518	0.002	0.002	0.000	0.000	0.000
168	A	193	THR	0	0.014	0.004	48.865	-0.001	-0.001	0.000	0.000	0.000
169	A	194	LYS	1	0.971	0.994	51.089	0.032	0.032	0.000	0.000	0.000
170	A	195	ASN	0	0.082	0.055	51.029	0.000	0.000	0.000	0.000	0.000
171	A	196	SER	0	-0.019	-0.041	50.380	0.001	0.001	0.000	0.000	0.000
172	A	197	GLU	-1	-0.962	-0.928	52.711	-0.025	-0.025	0.000	0.000	0.000
173	A	198	GLY	0	-0.036	-0.034	55.799	0.001	0.001	0.000	0.000	0.000
174	A	199	SER	0	-0.055	-0.039	55.898	0.002	0.002	0.000	0.000	0.000
175	A	200	LEU	0	-0.047	-0.016	54.233	-0.001	-0.001	0.000	0.000	0.000
176	A	201	ASP	-1	-0.862	-0.928	54.929	-0.028	-0.028	0.000	0.000	0.000
177	A	202	ARG	1	0.914	0.946	54.309	0.029	0.029	0.000	0.000	0.000
178	A	203	LEU	0	0.019	0.003	48.214	0.001	0.001	0.000	0.000	0.000
179	A	204	CYS	0	-0.087	-0.043	51.860	-0.001	-0.001	0.000	0.000	0.000
180	A	205	ASN	0	0.027	0.006	51.794	-0.001	-0.001	0.000	0.000	0.000
181	A	206	THR	0	0.029	0.005	47.911	0.000	0.000	0.000	0.000	0.000
182	A	207	GLN	0	0.014	0.005	46.875	-0.004	-0.004	0.000	0.000	0.000
183	A	208	ILE	0	-0.031	-0.002	46.961	0.000	0.000	0.000	0.000	0.000
184	A	209	THR	0	0.005	0.005	42.340	-0.001	-0.001	0.000	0.000	0.000
185	A	210	LEU	0	0.022	0.003	40.111	0.003	0.003	0.000	0.000	0.000
186	A	211	LEU	0	-0.028	-0.011	41.471	0.002	0.002	0.000	0.000	0.000
187	A	212	ASP	-1	-0.899	-0.954	43.933	-0.041	-0.041	0.000	0.000	0.000
188	A	213	ALA	0	-0.089	-0.035	46.463	0.002	0.002	0.000	0.000	0.000
189	A	214	CYS	0	-0.097	-0.041	46.978	0.002	0.002	0.000	0.000	0.000
190	A	215	LEU	0	-0.024	-0.005	44.037	0.001	0.001	0.000	0.000	0.000
191	A	216	GLU	-1	-0.917	-0.963	43.790	-0.040	-0.040	0.000	0.000	0.000
192	A	217	THR	0	0.009	-0.007	38.294	-0.002	-0.002	0.000	0.000	0.000
193	A	218	GLY	0	-0.005	-0.015	40.969	0.002	0.002	0.000	0.000	0.000
194	A	219	GLN	0	-0.038	-0.008	42.245	0.001	0.001	0.000	0.000	0.000
195	A	220	LEU	0	-0.018	-0.008	44.665	-0.001	-0.001	0.000	0.000	0.000
196	A	221	VAL	0	-0.029	-0.019	45.312	0.002	0.002	0.000	0.000	0.000
197	A	222	ILE	0	0.007	0.007	46.981	-0.001	-0.001	0.000	0.000	0.000
198	A	223	MET	0	-0.002	0.009	46.852	0.000	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.720	-0.858	49.334	-0.030	-0.030	0.000	0.000	0.000
200	A	225	THR	0	0.080	0.026	50.890	-0.001	-0.001	0.000	0.000	0.000
201	A	226	ARG	1	0.777	0.899	53.221	0.033	0.033	0.000	0.000	0.000
202	A	227	ASN	0	0.017	0.015	56.425	-0.001	-0.001	0.000	0.000	0.000
203	A	228	LYS	1	0.980	0.966	55.770	0.032	0.032	0.000	0.000	0.000
204	A	229	ASP	-1	-0.845	-0.892	60.378	-0.026	-0.026	0.000	0.000	0.000
205	A	230	GLY	0	-0.023	-0.009	61.036	0.001	0.001	0.000	0.000	0.000
206	A	231	THR	0	-0.039	-0.037	61.718	0.000	0.000	0.000	0.000	0.000
207	A	232	TRP	0	0.007	-0.016	54.307	-0.001	-0.001	0.000	0.000	0.000
208	A	233	PRO	0	0.043	0.037	56.608	0.001	0.001	0.000	0.000	0.000
209	A	234	SER	0	-0.088	-0.048	57.513	0.001	0.001	0.000	0.000	0.000
210	A	235	ALA	0	-0.074	-0.050	59.577	0.001	0.001	0.000	0.000	0.000
211	A	236	GLN	0	-0.041	-0.031	62.246	0.001	0.001	0.000	0.000	0.000
212	A	237	LEU	0	-0.031	0.001	65.039	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)