FMO DATABASE

FMODB ID: 2N63R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2380493.439753
FMO2-HF: Nuclear repulsion	2294989.320795
FMO2-HF: Total energy	-85504.118959
FMO2-MP2: Total energy	-85755.656536

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.
1.598	2.605	-0.008	-0.403	-0.596	0.001

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 : -0.015 / q_NPA : -0.024

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	PRO	0	-0.029	-0.013	3.875	0.601	1.608	-0.008	-0.403	-0.596	0.001
4	A	29	ASP	-1	-0.857	-0.922	6.292	0.572	0.572	0.000	0.000	0.000	0.000
5	A	30	LEU	0	0.024	0.029	9.381	-0.196	-0.196	0.000	0.000	0.000	0.000
6	A	31	ASP	-1	-0.813	-0.891	12.361	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	32	GLN	0	-0.029	-0.015	8.585	0.030	0.030	0.000	0.000	0.000	0.000
8	A	33	GLN	0	0.043	0.026	8.642	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	34	TRP	0	0.052	0.011	12.288	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	35	ARG	1	0.781	0.865	15.739	0.048	0.048	0.000	0.000	0.000	0.000
11	A	36	GLN	0	-0.005	0.008	9.739	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	37	ILE	0	-0.013	-0.005	12.866	0.000	0.000	0.000	0.000	0.000	0.000
13	A	38	GLY	0	0.012	0.007	16.212	0.020	0.020	0.000	0.000	0.000	0.000
14	A	39	ASN	0	-0.025	-0.026	18.343	0.025	0.025	0.000	0.000	0.000	0.000
15	A	40	GLY	0	-0.018	-0.003	18.374	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	41	ARG	1	0.878	0.928	19.145	0.100	0.100	0.000	0.000	0.000	0.000
17	A	42	GLU	-1	-0.931	-0.950	22.427	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	43	ARG	1	0.761	0.877	20.407	0.183	0.183	0.000	0.000	0.000	0.000
19	A	44	PRO	0	0.002	0.000	23.880	0.005	0.005	0.000	0.000	0.000	0.000
20	A	45	LEU	0	0.053	0.020	26.671	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.847	0.907	25.407	0.135	0.135	0.000	0.000	0.000	0.000
22	A	47	ALA	0	0.058	0.027	28.625	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.039	0.026	28.924	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.791	-0.852	24.335	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	50	SER	0	-0.024	-0.030	21.495	0.010	0.010	0.000	0.000	0.000	0.000
26	A	51	TRP	0	-0.036	-0.041	21.812	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.019	0.014	19.502	0.004	0.004	0.000	0.000	0.000	0.000
28	A	53	LEU	0	0.007	0.018	21.598	0.001	0.001	0.000	0.000	0.000	0.000
29	A	54	VAL	0	-0.014	0.002	18.526	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	55	GLU	-1	-0.735	-0.836	21.151	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.876	0.929	22.308	0.028	0.028	0.000	0.000	0.000	0.000
32	A	57	HIS	1	0.814	0.861	23.754	0.019	0.019	0.000	0.000	0.000	0.000
33	A	58	TRP	0	0.022	0.030	13.684	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	59	TYR	0	0.041	0.011	18.927	0.014	0.014	0.000	0.000	0.000	0.000
35	A	60	LYS	1	0.827	0.885	19.663	0.012	0.012	0.000	0.000	0.000	0.000
36	A	61	GLN	0	0.032	0.026	18.140	0.011	0.011	0.000	0.000	0.000	0.000
37	A	62	TRP	0	0.004	0.004	12.752	0.027	0.027	0.000	0.000	0.000	0.000
38	A	63	GLU	-1	-0.806	-0.871	16.329	0.002	0.002	0.000	0.000	0.000	0.000
39	A	64	ALA	0	-0.038	-0.021	18.881	0.011	0.011	0.000	0.000	0.000	0.000
40	A	65	TYR	0	-0.069	-0.054	10.782	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	66	VAL	0	-0.008	-0.004	13.378	0.025	0.025	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.763	0.855	15.724	0.014	0.014	0.000	0.000	0.000	0.000
43	A	68	GLY	0	-0.003	0.014	18.301	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	69	GLY	0	-0.053	-0.020	16.805	0.007	0.007	0.000	0.000	0.000	0.000
45	A	70	ASP	-1	-0.874	-0.946	15.457	0.426	0.426	0.000	0.000	0.000	0.000
46	A	71	GLN	0	0.026	0.002	7.739	-0.206	-0.206	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.910	-0.936	11.356	0.993	0.993	0.000	0.000	0.000	0.000
48	A	73	ALA	0	-0.001	0.020	13.368	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	74	SER	0	-0.039	-0.038	15.400	0.010	0.010	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.002	-0.009	17.723	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	76	PHE	0	0.045	0.022	9.079	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.046	-0.014	12.884	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	78	GLY	0	-0.013	0.003	13.429	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	79	SER	0	-0.029	-0.031	12.128	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	80	ILE	0	-0.026	-0.012	13.327	0.025	0.025	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.008	-0.003	15.947	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	82	ASN	0	0.025	-0.015	19.446	0.011	0.011	0.000	0.000	0.000	0.000
58	A	83	SER	0	-0.029	-0.009	22.228	0.005	0.005	0.000	0.000	0.000	0.000
59	A	84	GLY	0	0.022	0.006	24.849	0.001	0.001	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.025	-0.016	24.005	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	PHE	0	-0.032	-0.007	23.639	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	GLU	-1	-0.806	-0.885	29.133	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	88	ASP	-1	-0.775	-0.858	31.523	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.001	0.001	26.111	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	90	ILE	0	-0.042	-0.014	28.896	0.000	0.000	0.000	0.000	0.000	0.000
66	A	91	SER	0	-0.052	-0.070	30.420	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	92	TRP	0	0.003	0.008	24.579	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	93	HIS	1	0.826	0.894	28.547	0.052	0.052	0.000	0.000	0.000	0.000
69	A	94	LEU	0	-0.004	-0.006	27.605	0.001	0.001	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.850	0.908	30.407	0.034	0.034	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.773	-0.850	32.974	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	97	ARG	1	0.737	0.826	35.583	0.037	0.037	0.000	0.000	0.000	0.000
73	A	98	LEU	0	0.018	0.045	29.648	0.002	0.002	0.000	0.000	0.000	0.000
74	A	99	VAL	0	-0.022	-0.030	32.369	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	100	GLU	-1	-0.820	-0.909	26.453	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.020	-0.004	28.451	0.004	0.004	0.000	0.000	0.000	0.000
77	A	102	ASP	-1	-0.955	-0.984	29.477	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.819	-0.895	29.182	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	104	TYR	0	-0.039	-0.029	25.074	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	105	VAL	0	-0.046	-0.015	21.801	0.006	0.006	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.010	0.000	22.977	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.007	-0.008	16.654	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	108	PRO	0	-0.002	0.021	18.996	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	ALA	0	0.051	0.006	17.922	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	110	PRO	0	-0.046	-0.014	14.814	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.033	0.016	13.514	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	112	TRP	0	0.048	0.024	13.755	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	113	ASN	0	0.036	0.000	12.265	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	114	TYR	0	-0.027	-0.005	8.435	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	115	LEU	0	0.051	0.048	8.908	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	116	VAL	0	0.022	-0.001	10.455	0.001	0.001	0.000	0.000	0.000	0.000
92	A	117	SER	0	-0.125	-0.074	6.118	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	118	TRP	0	-0.026	-0.021	5.423	-0.170	-0.170	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.013	-0.024	6.940	0.345	0.345	0.000	0.000	0.000	0.000
95	A	120	GLY	0	0.010	0.024	9.572	0.091	0.091	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.008	-0.010	11.438	0.027	0.027	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.775	0.871	15.272	0.021	0.021	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.801	-0.894	17.422	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.909	-0.956	18.735	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	125	GLN	0	-0.034	-0.012	20.055	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	126	PRO	0	0.021	0.026	19.715	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	127	PRO	0	-0.013	-0.017	18.046	0.002	0.002	0.000	0.000	0.000	0.000
103	A	128	ILE	0	-0.001	0.002	19.992	0.008	0.008	0.000	0.000	0.000	0.000
104	A	129	GLU	-1	-0.828	-0.885	21.978	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	130	ARG	1	0.829	0.916	23.289	0.107	0.107	0.000	0.000	0.000	0.000
106	A	131	LYS	1	0.909	0.939	24.665	0.126	0.126	0.000	0.000	0.000	0.000
107	A	132	VAL	0	-0.047	-0.008	26.842	0.008	0.008	0.000	0.000	0.000	0.000
108	A	133	ILE	0	-0.015	0.000	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.837	-0.919	33.064	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	135	LEU	0	0.052	0.028	36.298	0.001	0.001	0.000	0.000	0.000	0.000
111	A	136	PRO	0	0.009	-0.003	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	137	GLY	0	0.008	0.009	41.753	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	ILE	0	-0.060	-0.024	36.468	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.801	0.882	31.423	0.078	0.078	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.886	0.942	32.134	0.062	0.062	0.000	0.000	0.000	0.000
116	A	141	VAL	0	0.045	0.021	26.652	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	142	GLU	-1	-0.742	-0.850	29.774	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	143	VAL	0	-0.001	-0.018	28.353	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	144	TYR	0	-0.056	-0.042	30.365	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	145	PRO	0	-0.013	0.007	31.216	0.003	0.003	0.000	0.000	0.000	0.000
121	A	146	ILE	0	-0.020	0.008	34.247	0.003	0.003	0.000	0.000	0.000	0.000
122	A	147	GLU	-1	-0.806	-0.878	34.001	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	148	LEU	0	-0.007	0.001	37.995	0.004	0.004	0.000	0.000	0.000	0.000
124	A	149	LEU	0	0.009	0.009	40.560	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.032	0.016	40.715	0.002	0.002	0.000	0.000	0.000	0.000
126	A	151	VAL	0	0.009	0.009	43.881	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	GLN	0	0.015	0.004	46.791	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	HIS	0	-0.005	-0.031	49.236	0.001	0.001	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.049	-0.039	52.622	0.001	0.001	0.000	0.000	0.000	0.000
130	A	155	ASP	-1	-0.825	-0.889	47.830	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	156	MET	0	-0.037	-0.020	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	GLU	-1	-0.968	-0.964	48.747	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	158	THR	0	-0.045	-0.033	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.042	-0.023	44.471	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.015	-0.010	39.336	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	161	THR	0	-0.016	-0.017	37.353	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	ILE	0	-0.028	-0.006	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	163	GLN	0	-0.086	-0.051	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	164	PHE	0	0.032	0.015	34.742	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	165	SER	0	-0.057	-0.031	34.304	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	TYR	0	0.009	-0.022	35.905	0.002	0.002	0.000	0.000	0.000	0.000
142	A	167	SER	0	-0.072	-0.058	36.276	0.002	0.002	0.000	0.000	0.000	0.000
143	A	168	ASP	-1	-0.802	-0.890	36.583	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	169	SER	0	0.000	-0.007	39.194	0.003	0.003	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.047	0.011	42.328	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.868	-0.903	44.584	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	172	LEU	0	0.017	0.022	36.784	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.020	0.028	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	174	LEU	0	-0.022	-0.013	41.889	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	GLN	0	-0.070	-0.052	41.614	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	176	THR	0	0.026	-0.004	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.011	-0.009	39.805	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.793	0.863	42.523	0.042	0.042	0.000	0.000	0.000	0.000
154	A	179	GLU	-1	-0.950	-0.961	37.219	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	180	GLN	0	-0.020	-0.016	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	181	PHE	0	-0.054	-0.026	40.024	0.001	0.001	0.000	0.000	0.000	0.000
157	A	182	LEU	0	-0.071	-0.030	40.796	0.002	0.002	0.000	0.000	0.000	0.000
158	A	183	VAL	0	-0.021	0.000	43.798	0.002	0.002	0.000	0.000	0.000	0.000
159	A	184	GLU	-1	-0.872	-0.919	45.980	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	185	PRO	0	-0.013	-0.014	46.274	0.000	0.000	0.000	0.000	0.000	0.000
161	A	186	GLN	0	-0.057	-0.050	47.916	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-0.843	-0.889	50.979	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	188	ASP	-1	-0.785	-0.875	51.417	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	189	THR	0	0.019	0.011	49.017	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.771	0.882	51.024	0.028	0.028	0.000	0.000	0.000	0.000
166	A	191	LEU	0	0.055	0.032	46.012	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	TRP	0	-0.011	-0.028	50.438	0.002	0.002	0.000	0.000	0.000	0.000
168	A	193	THR	0	-0.005	-0.012	48.637	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.893	0.947	50.679	0.028	0.028	0.000	0.000	0.000	0.000
170	A	195	ASN	0	0.038	0.034	50.729	0.000	0.000	0.000	0.000	0.000	0.000
171	A	196	SER	0	-0.014	-0.065	49.600	0.001	0.001	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.988	-0.950	52.310	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	198	GLY	0	-0.034	-0.016	55.605	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.084	-0.067	56.023	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	LEU	0	-0.043	-0.026	54.645	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.801	-0.869	54.604	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	202	ARG	1	0.896	0.940	54.061	0.026	0.026	0.000	0.000	0.000	0.000
178	A	203	LEU	0	0.017	0.016	48.231	0.001	0.001	0.000	0.000	0.000	0.000
179	A	204	CYS	0	-0.069	-0.046	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	ASN	0	-0.013	-0.008	51.393	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	206	THR	0	0.028	-0.019	47.669	0.000	0.000	0.000	0.000	0.000	0.000
182	A	207	GLN	0	-0.037	-0.020	46.748	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	208	ILE	0	-0.053	0.000	46.731	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	209	THR	0	-0.023	-0.046	42.137	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	210	LEU	0	0.019	-0.005	39.915	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.031	-0.004	41.618	0.002	0.002	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.847	-0.893	43.826	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	213	ALA	0	-0.048	-0.024	46.210	0.002	0.002	0.000	0.000	0.000	0.000
189	A	214	CYS	0	-0.102	-0.046	46.900	0.002	0.002	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.026	0.003	43.796	0.001	0.001	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.791	-0.883	43.867	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	217	THR	0	-0.021	-0.019	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	218	GLY	0	0.003	-0.006	41.133	0.002	0.002	0.000	0.000	0.000	0.000
194	A	219	GLN	0	-0.045	-0.022	42.284	0.002	0.002	0.000	0.000	0.000	0.000
195	A	220	LEU	0	0.009	0.008	44.647	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	221	VAL	0	-0.022	-0.006	45.071	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	ILE	0	0.014	0.017	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	MET	0	0.014	0.020	46.797	0.000	0.000	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.707	-0.793	49.154	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	225	THR	0	0.062	0.016	50.987	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	226	ARG	1	0.737	0.857	53.307	0.029	0.029	0.000	0.000	0.000	0.000
202	A	227	ASN	0	0.015	0.006	56.544	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	228	LYS	1	0.859	0.893	54.837	0.031	0.031	0.000	0.000	0.000	0.000
204	A	229	ASP	-1	-0.828	-0.879	60.236	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	230	GLY	0	0.006	0.005	61.416	0.001	0.001	0.000	0.000	0.000	0.000
206	A	231	THR	0	-0.066	-0.045	61.653	0.000	0.000	0.000	0.000	0.000	0.000
207	A	232	TRP	0	0.010	-0.005	54.178	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	233	PRO	0	0.052	0.037	56.355	0.001	0.001	0.000	0.000	0.000	0.000
209	A	234	SER	0	-0.085	-0.074	57.964	0.001	0.001	0.000	0.000	0.000	0.000
210	A	235	ALA	0	-0.062	-0.038	59.894	0.001	0.001	0.000	0.000	0.000	0.000
211	A	236	GLN	0	-0.056	-0.029	62.566	0.001	0.001	0.000	0.000	0.000	0.000
212	A	237	LEU	0	-0.023	-0.002	65.162	0.001	0.001	0.000	0.000	0.000	0.000

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