FMO DATABASE

FMODB ID: 94732

Calculation Name: 3MUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87PK2

Base Structure: X-ray

Registration Date: 2023-06-22

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2813091.640085
FMO2-HF: Nuclear repulsion	2721711.23467
FMO2-HF: Total energy	-91380.405415
FMO2-MP2: Total energy	-91646.949271

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:27:GLU)

Summations of interaction energy for fragment #1(A:27:GLU)

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.
-58.23	-61.238	31.281	-14.243	-14.032	0.141

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.793 / q_NPA : -0.885

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	29	VAL	0	-0.004	0.009	3.830	7.106	9.070	-0.014	-0.778	-1.173	0.002
4	A	30	ARG	1	0.835	0.906	6.580	-39.000	-39.000	0.000	0.000	0.000	0.000
5	A	31	LEU	0	0.031	0.011	9.920	-0.521	-0.521	0.000	0.000	0.000	0.000
6	A	32	ALA	0	0.003	0.021	13.003	-1.392	-1.392	0.000	0.000	0.000	0.000
7	A	33	THR	0	-0.005	-0.025	16.445	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	34	THR	0	0.004	-0.011	19.323	-0.303	-0.303	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.007	-0.006	22.712	0.176	0.176	0.000	0.000	0.000	0.000
10	A	36	SER	0	0.003	-0.003	24.341	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	37	THR	0	-0.004	-0.009	20.485	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	38	TYR	0	-0.005	0.019	18.279	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	39	HIS	0	0.040	0.007	21.457	0.129	0.129	0.000	0.000	0.000	0.000
14	A	40	SER	0	-0.082	-0.050	23.127	-0.377	-0.377	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.078	0.040	21.493	-0.387	-0.387	0.000	0.000	0.000	0.000
16	A	42	LEU	0	-0.051	-0.021	19.658	0.324	0.324	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.006	-0.019	15.230	0.480	0.480	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.858	-0.924	16.005	16.534	16.534	0.000	0.000	0.000	0.000
19	A	45	TYR	0	-0.039	-0.014	17.403	0.073	0.073	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.033	-0.020	15.458	0.069	0.069	0.000	0.000	0.000	0.000
21	A	47	LEU	0	0.008	-0.004	11.027	0.669	0.669	0.000	0.000	0.000	0.000
22	A	48	PRO	0	0.032	0.023	11.242	1.374	1.374	0.000	0.000	0.000	0.000
23	A	49	GLN	0	-0.030	-0.020	12.331	-0.330	-0.330	0.000	0.000	0.000	0.000
24	A	50	PHE	0	0.036	0.015	7.320	0.379	0.379	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.756	-0.848	6.574	27.489	27.489	0.000	0.000	0.000	0.000
26	A	52	LYS	1	0.892	0.948	8.510	-17.221	-17.221	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.783	-0.841	11.212	18.182	18.182	0.000	0.000	0.000	0.000
28	A	54	THR	0	-0.074	-0.050	6.852	1.236	1.236	0.000	0.000	0.000	0.000
29	A	55	GLY	0	-0.022	-0.002	5.453	2.609	2.609	0.000	0.000	0.000	0.000
30	A	56	TYR	0	-0.085	-0.045	1.709	-30.122	-32.866	18.368	-7.856	-7.768	0.069
31	A	57	LYS	1	0.820	0.901	3.743	-34.432	-33.843	0.000	-0.182	-0.409	0.000
32	A	58	VAL	0	-0.023	-0.029	5.528	4.504	4.504	0.000	0.000	0.000	0.000
33	A	59	ASP	-1	-0.871	-0.921	8.431	29.779	29.779	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.007	-0.019	10.804	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.011	-0.004	12.919	-1.115	-1.115	0.000	0.000	0.000	0.000
36	A	62	ALA	0	0.013	0.008	16.890	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.016	-0.007	20.263	-0.648	-0.648	0.000	0.000	0.000	0.000
38	A	64	GLY	0	0.053	0.026	23.141	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	65	THR	0	0.048	-0.003	24.264	0.456	0.456	0.000	0.000	0.000	0.000
40	A	66	GLY	0	0.020	0.022	24.107	0.394	0.394	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.926	0.965	21.612	-13.366	-13.366	0.000	0.000	0.000	0.000
42	A	68	ALA	0	0.040	0.017	20.039	0.571	0.571	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.036	0.008	19.510	0.752	0.752	0.000	0.000	0.000	0.000
44	A	70	LYS	1	0.819	0.916	21.065	-13.158	-13.158	0.000	0.000	0.000	0.000
45	A	71	MET	0	-0.004	0.001	17.071	0.168	0.168	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.027	0.008	16.610	1.098	1.098	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.842	-0.893	17.695	13.645	13.645	0.000	0.000	0.000	0.000
48	A	74	ASN	0	-0.074	-0.042	18.740	-0.806	-0.806	0.000	0.000	0.000	0.000
49	A	75	GLY	0	0.047	0.047	14.986	0.062	0.062	0.000	0.000	0.000	0.000
50	A	76	ASP	-1	-0.823	-0.909	13.559	19.621	19.621	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.100	-0.044	11.861	1.303	1.303	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-0.712	-0.839	7.621	40.952	40.952	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.056	-0.021	10.468	-0.984	-0.984	0.000	0.000	0.000	0.000
54	A	80	VAL	0	-0.014	0.005	13.267	-0.271	-0.271	0.000	0.000	0.000	0.000
55	A	81	MET	0	0.018	0.010	15.866	-0.255	-0.255	0.000	0.000	0.000	0.000
56	A	82	THR	0	-0.061	-0.040	18.753	-0.313	-0.313	0.000	0.000	0.000	0.000
57	A	83	HIS	0	0.060	0.046	22.547	0.212	0.212	0.000	0.000	0.000	0.000
58	A	84	ALA	0	-0.024	-0.015	26.040	-0.584	-0.584	0.000	0.000	0.000	0.000
59	A	85	PRO	0	0.024	0.004	27.616	0.124	0.124	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.855	0.917	28.597	-9.344	-9.344	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.020	0.013	27.263	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.720	-0.844	23.395	13.419	13.419	0.000	0.000	0.000	0.000
63	A	89	GLY	0	0.033	0.017	24.776	0.357	0.357	0.000	0.000	0.000	0.000
64	A	90	THR	0	-0.002	0.000	27.034	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	91	PHE	0	-0.023	-0.016	18.205	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	92	VAL	0	0.000	-0.010	21.810	0.497	0.497	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.916	-0.945	23.638	11.006	11.006	0.000	0.000	0.000	0.000
68	A	94	LYS	1	0.857	0.934	25.373	-11.871	-11.871	0.000	0.000	0.000	0.000
69	A	95	GLY	0	0.056	0.038	22.490	0.173	0.173	0.000	0.000	0.000	0.000
70	A	96	TYR	0	-0.098	-0.088	20.612	0.385	0.385	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.015	0.004	17.640	1.219	1.219	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.018	-0.010	15.617	-0.983	-0.983	0.000	0.000	0.000	0.000
73	A	99	LEU	0	-0.023	-0.020	14.631	0.781	0.781	0.000	0.000	0.000	0.000
74	A	100	PRO	0	-0.006	0.014	17.762	0.609	0.609	0.000	0.000	0.000	0.000
75	A	101	ARG	1	0.854	0.900	14.821	-19.682	-19.682	0.000	0.000	0.000	0.000
76	A	102	LYS	1	0.789	0.895	20.809	-12.129	-12.129	0.000	0.000	0.000	0.000
77	A	103	LEU	0	0.010	0.019	18.091	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	104	MET	0	0.034	0.036	21.932	-0.361	-0.361	0.000	0.000	0.000	0.000
79	A	105	TYR	0	0.000	-0.003	25.437	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	106	ASN	0	-0.006	-0.001	26.020	-0.316	-0.316	0.000	0.000	0.000	0.000
81	A	107	ASP	-1	-0.794	-0.867	29.978	8.855	8.855	0.000	0.000	0.000	0.000
82	A	108	PHE	0	0.009	-0.003	31.139	0.037	0.037	0.000	0.000	0.000	0.000
83	A	109	VAL	0	-0.029	-0.010	36.361	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	110	ILE	0	-0.001	0.010	40.154	0.082	0.082	0.000	0.000	0.000	0.000
85	A	111	VAL	0	0.006	0.002	42.586	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.071	0.021	45.002	0.047	0.047	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.040	0.034	48.230	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.874	0.923	51.925	-5.944	-5.944	0.000	0.000	0.000	0.000
89	A	115	ALA	0	-0.009	-0.003	53.548	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	116	ASP	-1	-0.741	-0.854	51.879	6.185	6.185	0.000	0.000	0.000	0.000
91	A	117	PRO	0	-0.009	-0.003	53.175	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	118	ALA	0	0.016	0.004	51.221	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.764	0.886	53.317	-5.709	-5.709	0.000	0.000	0.000	0.000
94	A	120	ILE	0	0.062	0.024	47.237	0.018	0.018	0.000	0.000	0.000	0.000
95	A	121	LYS	1	0.771	0.890	49.235	-6.235	-6.235	0.000	0.000	0.000	0.000
96	A	122	ASP	-1	-0.949	-0.971	49.794	6.202	6.202	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.870	-0.932	47.876	6.581	6.581	0.000	0.000	0.000	0.000
98	A	124	GLU	-1	-0.959	-0.987	47.455	6.728	6.728	0.000	0.000	0.000	0.000
99	A	125	SER	0	-0.104	-0.082	42.494	0.273	0.273	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.018	-0.002	38.441	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.036	-0.022	38.488	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.808	-0.855	42.337	7.065	7.065	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.082	0.051	44.214	-0.083	-0.083	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.049	-0.037	38.971	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.828	0.887	44.168	-7.278	-7.278	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.777	-0.867	46.738	6.086	6.086	0.000	0.000	0.000	0.000
107	A	133	ILE	0	-0.038	-0.020	45.356	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.015	0.004	46.391	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	135	ASN	0	-0.061	-0.037	48.476	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.767	0.876	51.705	-6.191	-6.191	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.031	-0.017	50.984	0.023	0.023	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.018	0.022	50.251	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	139	THR	0	-0.011	-0.010	48.375	0.103	0.103	0.000	0.000	0.000	0.000
114	A	140	PHE	0	-0.022	-0.008	40.633	0.039	0.039	0.000	0.000	0.000	0.000
115	A	141	ILE	0	-0.008	0.010	42.248	0.031	0.031	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.056	-0.053	37.973	0.170	0.170	0.000	0.000	0.000	0.000
117	A	143	ARG	1	0.837	0.878	31.968	-9.542	-9.542	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.019	0.008	36.207	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.750	-0.848	32.854	9.436	9.436	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.857	-0.907	28.415	10.411	10.411	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.030	-0.034	28.190	0.478	0.478	0.000	0.000	0.000	0.000
122	A	148	GLY	0	0.047	0.014	27.842	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	149	THR	0	-0.008	-0.014	28.383	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	HIS	0	0.042	0.038	31.972	0.029	0.029	0.000	0.000	0.000	0.000
125	A	151	LYS	1	0.864	0.920	26.397	-11.181	-11.181	0.000	0.000	0.000	0.000
126	A	152	LYS	1	0.809	0.912	30.556	-10.049	-10.049	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.729	-0.822	32.180	8.148	8.148	0.000	0.000	0.000	0.000
128	A	154	MET	0	0.014	0.007	32.911	-0.235	-0.235	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.015	0.014	33.004	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.049	-0.029	33.728	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	157	TRP	0	0.045	0.018	37.197	-0.197	-0.197	0.000	0.000	0.000	0.000
132	A	158	ALA	0	0.047	0.029	35.107	-0.159	-0.159	0.000	0.000	0.000	0.000
133	A	159	GLN	0	-0.101	-0.070	34.702	-0.140	-0.140	0.000	0.000	0.000	0.000
134	A	160	THR	0	-0.049	-0.032	38.173	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	161	LYS	1	0.807	0.912	38.604	-8.476	-8.476	0.000	0.000	0.000	0.000
136	A	162	ILE	0	0.006	0.022	41.873	-0.118	-0.118	0.000	0.000	0.000	0.000
137	A	163	GLU	-1	-0.856	-0.919	40.180	7.821	7.821	0.000	0.000	0.000	0.000
138	A	164	PRO	0	-0.030	-0.008	39.552	-0.209	-0.209	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.053	-0.048	42.798	0.007	0.007	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.008	0.010	44.438	-0.153	-0.153	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.029	0.005	47.760	0.074	0.074	0.000	0.000	0.000	0.000
142	A	168	GLY	0	0.002	0.012	49.537	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	169	TYR	0	-0.072	-0.045	39.070	0.091	0.091	0.000	0.000	0.000	0.000
144	A	170	ARG	1	0.914	0.935	44.323	-6.604	-6.604	0.000	0.000	0.000	0.000
145	A	171	SER	0	0.039	0.019	38.900	0.164	0.164	0.000	0.000	0.000	0.000
146	A	172	VAL	0	-0.042	-0.020	40.154	-0.118	-0.118	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.007	0.024	36.619	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	174	GLN	0	-0.087	-0.048	36.903	0.067	0.067	0.000	0.000	0.000	0.000
149	A	175	GLY	0	0.068	0.031	34.709	0.161	0.161	0.000	0.000	0.000	0.000
150	A	176	MET	0	0.006	0.022	35.185	-0.177	-0.177	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.042	0.012	36.993	-0.194	-0.194	0.000	0.000	0.000	0.000
152	A	178	PRO	0	0.002	-0.019	38.479	-0.200	-0.200	0.000	0.000	0.000	0.000
153	A	179	THR	0	-0.006	-0.003	38.603	-0.196	-0.196	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.006	0.004	40.222	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	181	ASN	0	0.022	-0.002	43.088	-0.177	-0.177	0.000	0.000	0.000	0.000
156	A	182	MET	0	0.000	0.008	44.329	-0.229	-0.229	0.000	0.000	0.000	0.000
157	A	183	ALA	0	0.007	-0.001	44.854	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	184	SER	0	0.001	0.003	46.782	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.931	-0.955	49.357	5.891	5.891	0.000	0.000	0.000	0.000
160	A	186	MET	0	-0.061	-0.024	49.290	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	187	GLN	0	-0.069	-0.041	51.279	-0.081	-0.081	0.000	0.000	0.000	0.000
162	A	188	GLY	0	-0.013	-0.012	48.828	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	189	TYR	0	-0.027	-0.060	45.830	0.013	0.013	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.019	-0.022	41.095	0.126	0.126	0.000	0.000	0.000	0.000
165	A	191	MET	0	-0.035	-0.010	34.822	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	192	SER	0	0.008	-0.019	37.749	0.149	0.149	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.788	-0.861	33.614	9.136	9.136	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.832	0.867	35.519	-8.584	-8.584	0.000	0.000	0.000	0.000
169	A	195	GLY	0	0.009	0.011	35.163	-0.197	-0.197	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.023	-0.062	35.331	-0.188	-0.188	0.000	0.000	0.000	0.000
171	A	197	TRP	0	0.014	0.009	37.527	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	198	LEU	0	-0.022	-0.007	38.662	-0.209	-0.209	0.000	0.000	0.000	0.000
173	A	199	ALA	0	-0.034	-0.007	38.844	-0.173	-0.173	0.000	0.000	0.000	0.000
174	A	200	TYR	0	-0.058	-0.042	39.452	-0.127	-0.127	0.000	0.000	0.000	0.000
175	A	201	GLN	0	0.048	0.023	43.343	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	202	ASN	0	-0.049	-0.026	46.022	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	203	LYS	1	0.850	0.947	43.040	-7.296	-7.296	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.007	0.006	44.182	0.064	0.064	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.855	-0.907	48.904	5.996	5.996	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.070	-0.041	46.522	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.826	-0.895	48.529	6.170	6.170	0.000	0.000	0.000	0.000
182	A	208	ILE	0	-0.004	-0.003	43.233	0.095	0.095	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.081	-0.034	46.050	-0.149	-0.149	0.000	0.000	0.000	0.000
184	A	210	PHE	0	0.097	0.044	41.930	0.022	0.022	0.000	0.000	0.000	0.000
185	A	211	GLN	0	0.039	0.010	41.235	0.313	0.313	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.000	0.023	41.244	0.140	0.140	0.000	0.000	0.000	0.000
187	A	213	ASP	-1	-0.685	-0.839	38.922	8.323	8.323	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.796	-0.881	35.407	9.374	9.374	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.803	0.887	34.469	-8.151	-8.151	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.009	0.004	34.391	0.255	0.255	0.000	0.000	0.000	0.000
191	A	217	PHE	0	0.022	0.013	33.527	0.147	0.147	0.000	0.000	0.000	0.000
192	A	218	ASN	0	-0.036	-0.024	28.988	0.146	0.146	0.000	0.000	0.000	0.000
193	A	219	PRO	0	0.011	0.003	28.317	0.307	0.307	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.053	0.026	22.670	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	221	GLN	0	-0.070	-0.060	21.268	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	222	VAL	0	0.019	0.027	14.924	0.277	0.277	0.000	0.000	0.000	0.000
197	A	223	ILE	0	-0.027	-0.024	17.069	-0.758	-0.758	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.018	0.019	11.501	0.724	0.724	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.021	0.018	13.151	-1.959	-1.959	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.043	-0.044	13.687	2.092	2.092	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.005	-0.002	12.000	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.926	-0.948	13.963	15.287	15.287	0.000	0.000	0.000	0.000
203	A	229	ARG	1	0.831	0.928	17.504	-16.408	-16.408	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.042	-0.042	14.020	-0.621	-0.621	0.000	0.000	0.000	0.000
205	A	231	PRO	0	0.024	0.005	12.739	2.125	2.125	0.000	0.000	0.000	0.000
206	A	232	THR	0	-0.024	-0.007	10.864	1.416	1.416	0.000	0.000	0.000	0.000
207	A	233	ILE	0	-0.030	0.007	9.129	3.055	3.055	0.000	0.000	0.000	0.000
208	A	234	ASN	0	0.004	-0.014	1.806	-25.707	-29.257	12.926	-5.160	-4.216	0.069
209	A	235	TYR	0	0.012	-0.020	6.091	-1.051	-1.051	0.000	0.000	0.000	0.000
210	A	236	GLN	0	-0.031	-0.006	3.750	-11.710	-11.189	0.003	-0.229	-0.295	0.001
211	A	237	GLY	0	0.074	0.020	4.302	-4.941	-4.753	-0.001	-0.036	-0.151	0.000
212	A	238	ALA	0	-0.005	-0.005	5.102	-8.066	-8.042	-0.001	-0.002	-0.020	0.000
213	A	239	LYS	1	0.853	0.900	8.496	-27.591	-27.591	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.023	0.019	7.442	-3.349	-3.349	0.000	0.000	0.000	0.000
215	A	241	PHE	0	0.029	0.008	9.068	-3.463	-3.463	0.000	0.000	0.000	0.000
216	A	242	SER	0	0.024	0.010	10.567	-3.191	-3.191	0.000	0.000	0.000	0.000
217	A	243	ASP	-1	-0.804	-0.879	12.743	20.689	20.689	0.000	0.000	0.000	0.000
218	A	244	TRP	0	-0.032	-0.020	12.103	-1.553	-1.553	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.010	-0.005	14.071	-1.531	-1.531	0.000	0.000	0.000	0.000
220	A	246	VAL	0	-0.040	-0.016	16.307	-1.193	-1.193	0.000	0.000	0.000	0.000
221	A	247	ASN	0	-0.054	-0.028	16.792	-1.502	-1.502	0.000	0.000	0.000	0.000
222	A	248	PRO	0	0.011	-0.007	18.907	0.046	0.046	0.000	0.000	0.000	0.000
223	A	249	ARG	1	0.861	0.902	15.390	-17.107	-17.107	0.000	0.000	0.000	0.000
224	A	250	GLY	0	0.069	0.053	17.075	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	251	GLN	0	-0.039	-0.039	17.629	-1.160	-1.160	0.000	0.000	0.000	0.000
226	A	252	GLU	-1	-0.960	-0.961	21.287	12.325	12.325	0.000	0.000	0.000	0.000
227	A	253	LEU	0	0.010	0.009	17.342	-0.449	-0.449	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.013	-0.012	18.716	-0.386	-0.386	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.054	-0.049	21.994	-0.861	-0.861	0.000	0.000	0.000	0.000
230	A	256	GLY	0	0.025	0.017	24.535	-0.472	-0.472	0.000	0.000	0.000	0.000
231	A	257	PHE	0	-0.028	-0.012	23.116	-0.367	-0.367	0.000	0.000	0.000	0.000
232	A	258	ARG	1	0.812	0.894	25.180	-11.549	-11.549	0.000	0.000	0.000	0.000
233	A	259	LEU	0	-0.036	0.022	27.844	-0.688	-0.688	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)