FMO DATABASE

FMODB ID: R9GR8

Calculation Name: 3QXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JS13

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3332646.509003
FMO2-HF: Nuclear repulsion	3233224.432676
FMO2-HF: Total energy	-99422.076327
FMO2-MP2: Total energy	-99713.933427

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:44:PHE)

Summations of interaction energy for fragment #1(A:44:PHE)

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.
-12.503	0.753	8.347	-5.09	-16.509	0

Interaction energy analysis for fragmet #1(A:44:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.002

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	46	VAL	0	0.034	0.006	2.632	-1.434	2.301	0.621	-1.445	-2.911	0.003
4	A	47	LEU	0	0.016	-0.002	3.667	1.154	1.290	0.012	0.107	-0.255	0.000
5	A	48	LYS	1	0.801	0.902	5.345	1.418	1.418	0.000	0.000	0.000	0.000
6	A	49	VAL	0	-0.011	0.019	2.318	-0.330	0.153	1.519	-0.374	-1.628	-0.002
7	A	50	THR	0	-0.008	-0.040	5.315	-0.279	-0.248	-0.001	0.000	-0.029	0.000
8	A	51	PRO	0	0.004	-0.022	8.041	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	52	GLU	-1	-0.829	-0.904	10.020	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	53	GLU	-1	-0.802	-0.868	7.019	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	54	PHE	0	0.004	-0.018	2.484	-0.703	0.085	0.399	-0.300	-0.885	-0.001
12	A	55	ALA	0	-0.008	0.005	7.833	0.131	0.131	0.000	0.000	0.000	0.000
13	A	56	SER	0	0.037	0.026	10.517	0.091	0.091	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.025	0.003	6.803	0.187	0.187	0.000	0.000	0.000	0.000
15	A	58	ILE	0	-0.028	-0.019	8.977	0.080	0.080	0.000	0.000	0.000	0.000
16	A	59	THR	0	0.026	-0.001	11.462	0.027	0.027	0.000	0.000	0.000	0.000
17	A	60	LEU	0	-0.030	-0.007	12.259	0.025	0.025	0.000	0.000	0.000	0.000
18	A	61	MET	0	-0.102	-0.045	9.718	0.096	0.096	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.751	-0.824	14.113	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	63	ILE	0	0.018	0.013	16.987	0.001	0.001	0.000	0.000	0.000	0.000
21	A	64	PRO	0	-0.009	-0.004	17.531	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	65	VAL	0	-0.016	-0.006	18.488	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	66	PHE	0	0.019	0.006	21.136	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	67	LYS	1	0.865	0.932	23.055	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	68	ALA	0	-0.007	0.016	24.374	0.001	0.001	0.000	0.000	0.000	0.000
26	A	69	ILE	0	-0.059	-0.015	24.933	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	70	GLN	0	-0.012	-0.007	27.997	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	71	PRO	0	0.052	0.020	31.684	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.826	-0.935	34.627	0.015	0.015	0.000	0.000	0.000	0.000
30	A	73	GLU	-1	-0.776	-0.862	29.504	0.025	0.025	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.052	-0.020	30.138	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.050	0.014	33.784	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	76	SER	0	-0.013	0.000	34.868	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	77	CYS	0	0.008	0.003	35.081	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	78	GLY	0	-0.004	-0.014	35.104	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	79	TRP	0	0.019	0.015	29.438	0.006	0.006	0.000	0.000	0.000	0.000
37	A	80	SER	0	-0.010	-0.025	30.175	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	81	LYS	1	0.848	0.950	32.355	0.016	0.016	0.000	0.000	0.000	0.000
39	A	82	LYS	1	1.010	1.002	33.382	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	83	GLU	-1	-0.869	-0.951	33.681	0.001	0.001	0.000	0.000	0.000	0.000
41	A	84	LYS	1	0.883	0.955	26.864	0.035	0.035	0.000	0.000	0.000	0.000
42	A	85	HIS	0	-0.006	-0.014	25.881	0.006	0.006	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.041	-0.020	30.437	0.009	0.009	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.051	-0.017	33.525	0.002	0.002	0.000	0.000	0.000	0.000
45	A	88	ALA	0	-0.005	-0.009	30.937	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	89	PRO	0	0.046	0.024	27.952	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	90	ASN	0	-0.022	-0.034	25.337	0.014	0.014	0.000	0.000	0.000	0.000
48	A	91	VAL	0	0.036	0.029	24.857	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	92	VAL	0	-0.013	0.003	25.196	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	93	ALA	0	-0.007	-0.003	21.800	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	94	PHE	0	0.019	-0.005	20.152	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	95	THR	0	-0.020	-0.031	20.680	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	96	ARG	1	0.857	0.931	15.631	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	97	ARG	1	0.845	0.907	12.437	0.001	0.001	0.000	0.000	0.000	0.000
55	A	98	PHE	0	0.023	0.024	16.010	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	99	ASN	0	0.051	0.016	17.113	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	100	GLN	0	-0.057	-0.013	12.617	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	101	VAL	0	0.003	-0.003	11.849	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	102	SER	0	0.039	0.011	12.692	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	103	PHE	0	-0.039	-0.022	11.946	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	104	TRP	0	-0.019	-0.022	5.466	0.235	0.235	0.000	0.000	0.000	0.000
62	A	105	VAL	0	0.019	0.018	9.818	-0.258	-0.258	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.004	-0.008	11.533	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	107	ARG	1	0.869	0.925	10.081	0.615	0.615	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.830	-0.885	5.590	-4.296	-4.296	0.000	0.000	0.000	0.000
66	A	109	ILE	0	-0.030	-0.007	8.960	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	110	LEU	0	-0.070	-0.047	12.094	0.037	0.037	0.000	0.000	0.000	0.000
68	A	111	THR	0	-0.077	-0.058	9.496	0.007	0.007	0.000	0.000	0.000	0.000
69	A	112	ALA	0	0.022	0.034	10.151	-0.180	-0.180	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.000	-0.005	8.772	0.306	0.306	0.000	0.000	0.000	0.000
71	A	114	THR	0	0.019	0.006	12.144	0.198	0.198	0.000	0.000	0.000	0.000
72	A	115	LEU	0	0.042	0.028	15.228	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	116	LYS	1	0.850	0.913	15.542	0.694	0.694	0.000	0.000	0.000	0.000
74	A	117	ILE	0	0.039	0.013	10.747	0.010	0.010	0.000	0.000	0.000	0.000
75	A	118	ARG	1	0.864	0.923	12.306	0.627	0.627	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.006	0.003	13.902	0.000	0.000	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.831	-0.907	12.623	-0.830	-0.830	0.000	0.000	0.000	0.000
78	A	121	ILE	0	0.022	0.014	8.282	0.018	0.018	0.000	0.000	0.000	0.000
79	A	122	LEU	0	0.005	0.013	11.040	0.033	0.033	0.000	0.000	0.000	0.000
80	A	123	SER	0	-0.035	-0.042	14.118	0.062	0.062	0.000	0.000	0.000	0.000
81	A	124	HIS	0	-0.017	-0.011	6.248	0.358	0.358	0.000	0.000	0.000	0.000
82	A	125	PHE	0	0.058	0.017	8.201	0.074	0.074	0.000	0.000	0.000	0.000
83	A	126	VAL	0	-0.038	-0.007	11.893	0.123	0.123	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.810	0.885	13.094	0.671	0.671	0.000	0.000	0.000	0.000
85	A	128	ILE	0	0.000	0.015	7.730	0.076	0.076	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.006	0.006	12.150	0.086	0.086	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.938	0.966	15.397	0.322	0.322	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.784	0.869	13.597	0.289	0.289	0.000	0.000	0.000	0.000
89	A	132	LEU	0	0.003	0.008	13.075	0.043	0.043	0.000	0.000	0.000	0.000
90	A	133	LEU	0	-0.005	0.009	16.291	0.036	0.036	0.000	0.000	0.000	0.000
91	A	134	GLU	-1	-0.877	-0.925	18.450	-0.207	-0.207	0.000	0.000	0.000	0.000
92	A	135	LEU	0	-0.019	0.005	14.779	0.025	0.025	0.000	0.000	0.000	0.000
93	A	136	ASN	0	0.054	0.041	19.247	0.014	0.014	0.000	0.000	0.000	0.000
94	A	137	ASN	0	-0.004	-0.022	16.002	0.016	0.016	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.036	-0.011	18.745	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	139	HIS	0	0.013	0.024	18.286	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	140	SER	0	0.013	-0.048	14.704	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	141	LEU	0	-0.060	-0.011	16.189	-0.057	-0.057	0.000	0.000	0.000	0.000
99	A	142	MET	0	-0.006	0.004	17.943	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	143	SER	0	-0.028	0.010	16.097	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	144	VAL	0	0.006	-0.011	12.944	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.004	-0.005	15.672	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	146	SER	0	-0.043	-0.031	18.981	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	147	ALA	0	-0.004	0.003	15.817	0.004	0.004	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.042	-0.020	14.758	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	149	GLN	0	-0.016	-0.022	18.435	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	150	SER	0	-0.054	-0.016	19.003	0.028	0.028	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.042	0.014	21.749	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	152	PRO	0	-0.014	-0.020	18.962	0.000	0.000	0.000	0.000	0.000	0.000
110	A	153	ILE	0	0.038	0.029	15.765	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	154	PHE	0	0.001	0.018	19.518	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.853	0.917	22.309	0.396	0.396	0.000	0.000	0.000	0.000
113	A	156	LEU	0	-0.053	0.004	17.726	0.005	0.005	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.013	-0.010	21.798	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.933	0.954	22.731	0.344	0.344	0.000	0.000	0.000	0.000
116	A	159	THR	0	0.000	-0.004	17.060	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	160	TRP	0	-0.007	-0.010	19.794	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	161	ALA	0	-0.053	-0.020	21.528	0.012	0.012	0.000	0.000	0.000	0.000
119	A	162	LEU	0	-0.015	-0.004	19.957	0.017	0.017	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.042	0.005	17.528	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.007	0.005	19.412	0.071	0.071	0.000	0.000	0.000	0.000
122	A	165	ARG	1	1.049	0.991	22.767	0.215	0.215	0.000	0.000	0.000	0.000
123	A	166	LYS	1	0.987	1.020	21.229	0.281	0.281	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.748	-0.839	18.032	-0.498	-0.498	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.945	0.984	20.297	0.336	0.336	0.000	0.000	0.000	0.000
126	A	169	THR	0	-0.005	-0.024	22.738	0.021	0.021	0.000	0.000	0.000	0.000
127	A	170	THR	0	-0.082	-0.052	19.149	0.024	0.024	0.000	0.000	0.000	0.000
128	A	171	PHE	0	0.054	0.015	19.477	0.005	0.005	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.878	-0.944	21.160	-0.250	-0.250	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.917	0.963	24.180	0.225	0.225	0.000	0.000	0.000	0.000
131	A	174	LEU	0	-0.003	0.004	18.787	0.017	0.017	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.861	-0.917	22.887	-0.248	-0.248	0.000	0.000	0.000	0.000
133	A	176	TYR	0	0.009	0.003	24.202	0.020	0.020	0.000	0.000	0.000	0.000
134	A	177	LEU	0	-0.023	-0.012	24.062	0.016	0.016	0.000	0.000	0.000	0.000
135	A	178	MET	0	-0.017	-0.012	21.935	0.016	0.016	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.034	0.031	25.393	0.006	0.006	0.000	0.000	0.000	0.000
137	A	180	LYS	1	1.000	0.987	28.163	0.165	0.165	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.873	-0.912	30.160	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.821	-0.905	33.206	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	183	ASN	0	0.043	0.031	34.175	0.001	0.001	0.000	0.000	0.000	0.000
141	A	184	TYR	0	0.038	0.010	26.739	0.008	0.008	0.000	0.000	0.000	0.000
142	A	185	LYS	1	0.824	0.927	31.457	0.106	0.106	0.000	0.000	0.000	0.000
143	A	186	ARG	1	0.843	0.887	30.210	0.148	0.148	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.001	0.004	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	188	ARG	1	0.757	0.833	28.816	0.087	0.087	0.000	0.000	0.000	0.000
146	A	189	GLU	-1	-0.951	-0.991	31.764	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	190	TYR	0	-0.021	-0.023	24.844	0.002	0.002	0.000	0.000	0.000	0.000
148	A	191	ILE	0	0.023	0.019	26.801	0.004	0.004	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.929	0.978	29.644	0.077	0.077	0.000	0.000	0.000	0.000
150	A	193	SER	0	-0.103	-0.064	30.641	0.005	0.005	0.000	0.000	0.000	0.000
151	A	194	LEU	0	-0.026	-0.018	25.706	0.000	0.000	0.000	0.000	0.000	0.000
152	A	195	LYS	1	0.960	0.989	29.891	0.040	0.040	0.000	0.000	0.000	0.000
153	A	196	MET	0	-0.023	-0.018	31.656	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	197	VAL	0	0.010	0.002	26.480	0.001	0.001	0.000	0.000	0.000	0.000
155	A	198	PRO	0	-0.007	0.031	23.148	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.011	-0.009	22.819	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	200	ILE	0	-0.015	0.003	18.510	0.015	0.015	0.000	0.000	0.000	0.000
158	A	201	PRO	0	0.011	0.018	22.384	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	202	TYR	0	0.052	0.016	22.778	0.001	0.001	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.035	0.006	24.186	0.004	0.004	0.000	0.000	0.000	0.000
161	A	204	GLY	0	0.032	0.017	25.717	0.006	0.006	0.000	0.000	0.000	0.000
162	A	205	ILE	0	-0.023	-0.010	27.521	0.003	0.003	0.000	0.000	0.000	0.000
163	A	206	TYR	0	0.054	0.018	29.153	0.003	0.003	0.000	0.000	0.000	0.000
164	A	207	LEU	0	-0.023	-0.008	27.804	0.006	0.006	0.000	0.000	0.000	0.000
165	A	208	LEU	0	-0.025	-0.014	31.041	0.002	0.002	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.793	-0.871	33.473	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	210	LEU	0	-0.003	-0.003	33.473	0.003	0.003	0.000	0.000	0.000	0.000
168	A	211	ILE	0	0.013	0.014	33.258	0.003	0.003	0.000	0.000	0.000	0.000
169	A	212	TYR	0	-0.033	-0.012	35.506	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	ILE	0	-0.004	0.004	38.851	0.003	0.003	0.000	0.000	0.000	0.000
171	A	214	ASP	-1	-0.864	-0.924	39.751	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	215	SER	0	-0.051	-0.027	41.203	0.000	0.000	0.000	0.000	0.000	0.000
173	A	216	ALA	0	-0.069	-0.028	42.862	0.001	0.001	0.000	0.000	0.000	0.000
174	A	217	TYR	0	-0.021	-0.010	44.714	0.001	0.001	0.000	0.000	0.000	0.000
175	A	218	PRO	0	0.040	0.022	45.531	0.002	0.002	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.023	-0.017	44.524	0.001	0.001	0.000	0.000	0.000	0.000
177	A	220	SER	0	-0.282	-0.395	46.562	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	GLY	0	0.538	0.591	49.637	0.003	0.003	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.348	-0.183	51.908	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	223	ILE	0	0.065	-0.066	52.746	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	MET	0	0.032	0.019	53.113	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	GLU	-1	-0.765	-0.859	49.655	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	226	ASN	0	0.025	0.010	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	227	GLU	-1	-0.916	-0.936	48.287	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	228	GLN	0	-0.027	-0.013	47.642	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	229	ARG	1	0.829	0.903	41.613	0.020	0.020	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.019	-0.022	43.526	0.000	0.000	0.000	0.000	0.000	0.000
188	A	231	ASN	0	-0.055	-0.029	43.719	0.001	0.001	0.000	0.000	0.000	0.000
189	A	232	GLN	0	-0.020	-0.020	42.400	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	233	MET	0	-0.009	-0.002	39.093	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	234	ASN	0	0.012	-0.004	38.813	0.002	0.002	0.000	0.000	0.000	0.000
192	A	235	ASN	0	-0.048	-0.020	39.406	0.003	0.003	0.000	0.000	0.000	0.000
193	A	236	ILE	0	-0.003	0.000	34.425	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	LEU	0	0.002	-0.006	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	238	ARG	1	0.952	1.001	34.710	0.017	0.017	0.000	0.000	0.000	0.000
196	A	239	ILE	0	0.008	0.012	32.709	0.000	0.000	0.000	0.000	0.000	0.000
197	A	240	ILE	0	-0.038	-0.022	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	241	ALA	0	0.036	0.018	30.307	0.002	0.002	0.000	0.000	0.000	0.000
199	A	242	ASP	-1	-0.907	-0.952	31.643	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.043	-0.031	27.822	0.000	0.000	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.044	-0.038	26.731	0.000	0.000	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.010	0.000	27.222	0.009	0.009	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.050	-0.019	28.580	0.003	0.003	0.000	0.000	0.000	0.000
204	A	247	CYS	0	-0.065	-0.016	22.820	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	248	SER	0	0.003	-0.015	23.136	0.013	0.013	0.000	0.000	0.000	0.000
206	A	249	TYR	0	-0.036	-0.045	18.964	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	250	ASP	-1	-0.886	-0.947	19.993	0.049	0.049	0.000	0.000	0.000	0.000
208	A	251	HIS	0	-0.040	-0.016	19.429	0.018	0.018	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.020	-0.005	14.594	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	253	THR	0	0.034	0.018	12.110	0.027	0.027	0.000	0.000	0.000	0.000
211	A	254	THR	0	0.021	0.010	11.324	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	255	LEU	0	-0.016	-0.008	6.566	0.031	0.031	0.000	0.000	0.000	0.000
213	A	256	PRO	0	0.036	0.006	6.968	0.090	0.090	0.000	0.000	0.000	0.000
214	A	257	HIS	0	0.054	0.028	3.284	-0.142	0.259	0.011	-0.059	-0.353	0.000
215	A	258	VAL	0	0.054	0.028	2.405	-1.163	0.761	0.859	-0.925	-1.858	0.000
216	A	259	GLN	0	0.036	0.004	3.623	0.508	0.550	0.003	0.111	-0.156	0.000
217	A	260	LYS	1	0.926	0.969	5.530	-1.806	-1.806	0.000	0.000	0.000	0.000
218	A	261	TYR	0	-0.025	-0.016	2.923	-5.980	-0.471	4.925	-2.180	-8.253	0.000
219	A	262	LEU	0	0.053	0.033	5.079	-1.134	-0.927	-0.001	-0.025	-0.181	0.000
220	A	263	LYS	1	0.871	0.942	7.609	-0.893	-0.893	0.000	0.000	0.000	0.000
221	A	264	SER	0	-0.130	-0.064	6.443	-0.214	-0.214	0.000	0.000	0.000	0.000
222	A	265	VAL	0	0.018	0.023	7.410	-0.198	-0.198	0.000	0.000	0.000	0.000
223	A	266	ARG	1	0.955	0.982	9.727	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	267	TYR	0	-0.022	-0.024	13.262	-0.099	-0.099	0.000	0.000	0.000	0.000
225	A	268	ILE	0	0.014	0.006	16.076	0.039	0.039	0.000	0.000	0.000	0.000
226	A	269	GLU	-1	-0.801	-0.888	19.635	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	270	GLU	-1	-0.867	-0.940	22.115	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.045	-0.022	19.562	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	272	GLN	0	-0.026	-0.009	20.826	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	273	LYS	1	0.877	0.914	22.130	0.135	0.135	0.000	0.000	0.000	0.000
231	A	274	PHE	0	0.045	0.034	20.621	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	275	VAL	0	0.028	0.007	17.070	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	276	GLU	-1	-0.813	-0.889	19.533	-0.246	-0.246	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.820	-0.885	21.444	-0.231	-0.231	0.000	0.000	0.000	0.000
235	A	278	ASP	-1	-0.892	-0.950	17.833	-0.392	-0.392	0.000	0.000	0.000	0.000
236	A	279	ASN	0	-0.003	-0.013	16.218	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	280	TYR	0	0.011	0.001	18.882	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	281	LYS	1	0.856	0.897	22.153	0.201	0.201	0.000	0.000	0.000	0.000
239	A	282	LEU	0	-0.022	-0.002	14.615	0.012	0.012	0.000	0.000	0.000	0.000
240	A	283	SER	0	0.006	-0.015	19.339	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	284	LEU	0	-0.041	-0.024	20.574	0.000	0.000	0.000	0.000	0.000	0.000
242	A	285	ARG	1	0.918	0.967	18.151	0.397	0.397	0.000	0.000	0.000	0.000
243	A	286	ILE	0	-0.028	0.005	16.529	0.004	0.004	0.000	0.000	0.000	0.000
244	A	287	GLU	-1	-0.825	-0.902	19.912	-0.505	-0.505	0.000	0.000	0.000	0.000
245	A	288	PRO	0	0.037	0.047	22.795	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:PHE)