FMO DATABASE

FMODB ID: QYGQY

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3342037.985694
FMO2-HF: Nuclear repulsion	3242615.16477
FMO2-HF: Total energy	-99422.820924
FMO2-MP2: Total energy	-99714.714737

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.
-12.964	-0.19799999999999	9.476	-5.415	-16.824	-0.002

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 : 0.026 / q_NPA : 0.005

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	0.026	0.009	3.310	-1.352	2.107	0.213	-1.409	-2.262	0.000
4	A	47	LEU	0	0.001	-0.006	4.010	0.813	0.998	0.001	-0.007	-0.179	0.000
5	A	48	LYS	1	0.819	0.906	5.335	1.601	1.601	0.000	0.000	0.000	0.000
6	A	49	VAL	0	0.003	0.020	2.299	-0.409	0.072	1.621	-0.377	-1.725	-0.002
7	A	50	THR	0	-0.010	-0.037	5.079	-0.285	-0.250	-0.001	-0.001	-0.032	0.000
8	A	51	PRO	0	0.000	-0.028	7.785	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	52	GLU	-1	-0.826	-0.899	9.911	-0.150	-0.150	0.000	0.000	0.000	0.000
10	A	53	GLU	-1	-0.792	-0.853	6.830	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	54	PHE	0	-0.002	-0.008	2.520	-0.650	0.123	0.326	-0.265	-0.833	-0.001
12	A	55	ALA	0	0.014	0.012	7.721	0.154	0.154	0.000	0.000	0.000	0.000
13	A	56	SER	0	0.027	0.011	10.919	0.094	0.094	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.017	0.002	7.128	0.199	0.199	0.000	0.000	0.000	0.000
15	A	58	ILE	0	-0.034	-0.020	9.073	0.087	0.087	0.000	0.000	0.000	0.000
16	A	59	THR	0	0.024	-0.002	11.589	0.029	0.029	0.000	0.000	0.000	0.000
17	A	60	LEU	0	-0.027	-0.011	12.363	0.022	0.022	0.000	0.000	0.000	0.000
18	A	61	MET	0	-0.072	-0.011	9.986	0.116	0.116	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.753	-0.822	14.573	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	63	ILE	0	0.032	0.015	17.509	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	64	PRO	0	-0.015	-0.004	17.872	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	65	VAL	0	0.001	-0.004	18.835	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	66	PHE	0	0.007	-0.003	21.466	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	67	LYS	1	0.844	0.909	23.432	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	68	ALA	0	-0.002	0.016	24.517	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	69	ILE	0	-0.057	-0.012	25.330	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	70	GLN	0	-0.003	0.000	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	71	PRO	0	0.032	0.004	32.114	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.818	-0.923	35.040	0.035	0.035	0.000	0.000	0.000	0.000
30	A	73	GLU	-1	-0.771	-0.861	29.790	0.056	0.056	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.047	-0.012	30.296	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.050	0.014	33.968	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	76	SER	0	-0.035	-0.022	35.013	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	77	CYS	0	0.002	0.006	35.226	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	78	GLY	0	0.027	0.021	34.837	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	79	TRP	0	0.007	0.003	29.205	0.006	0.006	0.000	0.000	0.000	0.000
37	A	80	SER	0	-0.035	-0.032	29.961	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	81	LYS	1	0.857	0.948	32.297	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	82	LYS	1	0.973	0.985	33.385	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	83	GLU	-1	-0.849	-0.949	33.653	0.022	0.022	0.000	0.000	0.000	0.000
41	A	84	LYS	1	0.857	0.946	26.231	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	85	HIS	0	-0.011	-0.017	25.884	0.005	0.005	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.072	-0.040	30.158	0.011	0.011	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.012	0.001	33.243	0.001	0.001	0.000	0.000	0.000	0.000
45	A	88	ALA	0	0.003	0.003	30.914	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	89	PRO	0	0.039	0.023	28.346	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	90	ASN	0	-0.016	-0.024	25.432	0.020	0.020	0.000	0.000	0.000	0.000
48	A	91	VAL	0	0.032	0.026	24.953	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	92	VAL	0	-0.006	0.011	24.934	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	93	ALA	0	-0.013	-0.004	21.982	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	94	PHE	0	0.029	0.000	20.419	0.003	0.003	0.000	0.000	0.000	0.000
52	A	95	THR	0	-0.015	-0.021	20.783	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	96	ARG	1	0.854	0.923	15.612	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	97	ARG	1	0.825	0.890	12.659	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	98	PHE	0	0.027	0.027	16.107	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	99	ASN	0	0.020	-0.001	17.034	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	100	GLN	0	-0.032	-0.002	12.386	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	101	VAL	0	-0.006	-0.002	12.067	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	102	SER	0	0.014	0.000	12.717	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	103	PHE	0	-0.042	-0.029	12.013	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	104	TRP	0	-0.024	-0.020	5.473	0.249	0.249	0.000	0.000	0.000	0.000
62	A	105	VAL	0	0.008	0.011	10.074	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.007	-0.007	11.488	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	107	ARG	1	0.873	0.923	10.069	0.517	0.517	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.818	-0.870	5.326	-3.818	-3.818	0.000	0.000	0.000	0.000
66	A	109	ILE	0	-0.016	-0.008	9.148	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	110	LEU	0	-0.066	-0.044	12.290	0.045	0.045	0.000	0.000	0.000	0.000
68	A	111	THR	0	-0.066	-0.052	9.530	0.001	0.001	0.000	0.000	0.000	0.000
69	A	112	ALA	0	0.004	0.021	10.288	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	113	GLN	0	-0.001	-0.006	8.924	0.285	0.285	0.000	0.000	0.000	0.000
71	A	114	THR	0	0.023	0.012	12.275	0.194	0.194	0.000	0.000	0.000	0.000
72	A	115	LEU	0	0.022	0.016	15.433	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	116	LYS	1	0.846	0.913	15.415	0.741	0.741	0.000	0.000	0.000	0.000
74	A	117	ILE	0	0.034	0.012	10.976	0.015	0.015	0.000	0.000	0.000	0.000
75	A	118	ARG	1	0.824	0.896	12.505	0.599	0.599	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.029	0.017	14.141	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.819	-0.895	12.736	-0.842	-0.842	0.000	0.000	0.000	0.000
78	A	121	ILE	0	0.028	0.010	8.181	0.022	0.022	0.000	0.000	0.000	0.000
79	A	122	LEU	0	0.003	0.012	11.007	0.026	0.026	0.000	0.000	0.000	0.000
80	A	123	SER	0	-0.018	-0.033	14.077	0.059	0.059	0.000	0.000	0.000	0.000
81	A	124	HIS	0	-0.037	-0.026	6.526	0.335	0.335	0.000	0.000	0.000	0.000
82	A	125	PHE	0	0.063	0.016	8.117	0.084	0.084	0.000	0.000	0.000	0.000
83	A	126	VAL	0	-0.035	-0.005	12.136	0.115	0.115	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.826	0.903	13.148	0.672	0.672	0.000	0.000	0.000	0.000
85	A	128	ILE	0	-0.019	0.007	7.816	0.071	0.071	0.000	0.000	0.000	0.000
86	A	129	ALA	0	0.006	0.011	12.083	0.087	0.087	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.930	0.965	15.408	0.306	0.306	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.809	0.884	13.370	0.279	0.279	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.016	-0.001	12.893	0.043	0.043	0.000	0.000	0.000	0.000
90	A	133	LEU	0	-0.015	-0.001	16.056	0.036	0.036	0.000	0.000	0.000	0.000
91	A	134	GLU	-1	-0.890	-0.948	18.184	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	135	LEU	0	0.002	0.020	14.881	0.025	0.025	0.000	0.000	0.000	0.000
93	A	136	ASN	0	0.035	0.035	18.983	0.011	0.011	0.000	0.000	0.000	0.000
94	A	137	ASN	0	-0.003	-0.015	15.765	0.012	0.012	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.022	-0.013	18.546	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	139	HIS	0	0.005	0.016	18.707	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	140	SER	0	0.024	-0.035	14.581	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	141	LEU	0	-0.042	-0.009	16.107	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	142	MET	0	0.000	0.013	17.784	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	143	SER	0	-0.035	0.018	16.286	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	144	VAL	0	0.021	-0.002	12.965	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.004	-0.006	15.753	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	146	SER	0	-0.031	-0.037	19.143	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	147	ALA	0	0.009	0.010	15.627	0.002	0.002	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.043	-0.017	14.821	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	149	GLN	0	-0.019	-0.030	18.349	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	150	SER	0	-0.051	-0.016	19.016	0.029	0.029	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.029	0.010	21.590	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	152	PRO	0	-0.015	-0.026	18.937	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	153	ILE	0	0.026	0.035	15.859	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	154	PHE	0	0.012	0.024	19.437	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.859	0.922	22.254	0.370	0.370	0.000	0.000	0.000	0.000
113	A	156	LEU	0	-0.037	0.011	17.666	0.003	0.003	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.001	-0.018	21.794	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.923	0.956	22.804	0.341	0.341	0.000	0.000	0.000	0.000
116	A	159	THR	0	0.012	-0.010	17.022	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	160	TRP	0	-0.027	-0.027	19.989	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	161	ALA	0	-0.050	-0.018	21.778	0.012	0.012	0.000	0.000	0.000	0.000
119	A	162	LEU	0	-0.014	0.001	20.290	0.016	0.016	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.040	-0.001	17.633	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.001	-0.004	19.344	0.074	0.074	0.000	0.000	0.000	0.000
122	A	165	ARG	1	1.045	0.994	22.813	0.211	0.211	0.000	0.000	0.000	0.000
123	A	166	LYS	1	0.976	1.017	21.568	0.274	0.274	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.738	-0.831	17.810	-0.496	-0.496	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.905	0.974	20.334	0.331	0.331	0.000	0.000	0.000	0.000
126	A	169	THR	0	0.022	-0.014	22.835	0.020	0.020	0.000	0.000	0.000	0.000
127	A	170	THR	0	-0.086	-0.051	19.353	0.027	0.027	0.000	0.000	0.000	0.000
128	A	171	PHE	0	0.048	0.007	19.594	0.009	0.009	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.870	-0.944	21.333	-0.238	-0.238	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.895	0.953	24.455	0.214	0.214	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.000	0.007	18.750	0.016	0.016	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.861	-0.921	22.909	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	176	TYR	0	0.005	-0.001	24.536	0.020	0.020	0.000	0.000	0.000	0.000
134	A	177	LEU	0	-0.013	0.004	24.205	0.015	0.015	0.000	0.000	0.000	0.000
135	A	178	MET	0	0.003	0.002	22.020	0.015	0.015	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.022	0.017	25.488	0.009	0.009	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.989	0.981	28.264	0.144	0.144	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.845	-0.894	30.332	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.846	-0.915	33.384	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	183	ASN	0	0.063	0.042	34.310	0.002	0.002	0.000	0.000	0.000	0.000
141	A	184	TYR	0	0.030	0.015	26.668	0.009	0.009	0.000	0.000	0.000	0.000
142	A	185	LYS	1	0.804	0.915	31.339	0.091	0.091	0.000	0.000	0.000	0.000
143	A	186	ARG	1	0.850	0.885	30.475	0.131	0.131	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.017	-0.005	26.558	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	188	ARG	1	0.766	0.831	28.738	0.069	0.069	0.000	0.000	0.000	0.000
146	A	189	GLU	-1	-0.932	-0.981	31.625	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	190	TYR	0	-0.011	-0.013	24.506	0.002	0.002	0.000	0.000	0.000	0.000
148	A	191	ILE	0	0.016	0.011	26.918	0.005	0.005	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.911	0.962	29.794	0.065	0.065	0.000	0.000	0.000	0.000
150	A	193	SER	0	-0.076	-0.049	30.947	0.004	0.004	0.000	0.000	0.000	0.000
151	A	194	LEU	0	-0.015	0.001	25.487	0.002	0.002	0.000	0.000	0.000	0.000
152	A	195	LYS	1	0.965	0.982	29.681	0.031	0.031	0.000	0.000	0.000	0.000
153	A	196	MET	0	-0.036	-0.028	32.027	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	197	VAL	0	0.007	0.019	26.764	0.001	0.001	0.000	0.000	0.000	0.000
155	A	198	PRO	0	0.022	0.038	23.350	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.019	-0.028	22.984	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.007	0.006	18.582	0.018	0.018	0.000	0.000	0.000	0.000
158	A	201	PRO	0	0.020	0.020	22.145	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	202	TYR	0	0.029	0.001	22.753	0.007	0.007	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.046	0.017	24.106	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	204	GLY	0	0.032	0.021	25.859	0.005	0.005	0.000	0.000	0.000	0.000
162	A	205	ILE	0	-0.028	-0.012	27.668	0.001	0.001	0.000	0.000	0.000	0.000
163	A	206	TYR	0	0.045	0.017	29.376	0.001	0.001	0.000	0.000	0.000	0.000
164	A	207	LEU	0	-0.017	-0.003	27.692	0.005	0.005	0.000	0.000	0.000	0.000
165	A	208	LEU	0	-0.015	-0.006	31.165	0.002	0.002	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.778	-0.864	33.635	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	210	LEU	0	-0.016	-0.011	33.356	0.003	0.003	0.000	0.000	0.000	0.000
168	A	211	ILE	0	0.024	0.011	33.457	0.003	0.003	0.000	0.000	0.000	0.000
169	A	212	TYR	0	-0.071	-0.037	35.410	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	213	ILE	0	-0.004	0.002	38.966	0.002	0.002	0.000	0.000	0.000	0.000
171	A	214	ASP	-1	-0.852	-0.933	39.472	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	215	SER	0	-0.064	-0.038	41.288	0.001	0.001	0.000	0.000	0.000	0.000
173	A	216	ALA	0	-0.046	-0.003	43.046	0.000	0.000	0.000	0.000	0.000	0.000
174	A	217	TYR	0	-0.005	-0.001	44.765	0.000	0.000	0.000	0.000	0.000	0.000
175	A	218	PRO	0	0.014	0.013	45.929	0.003	0.003	0.000	0.000	0.000	0.000
176	A	219	ALA	0	0.017	0.002	44.409	0.001	0.001	0.000	0.000	0.000	0.000
177	A	220	SER	0	-0.040	-0.001	46.551	0.002	0.002	0.000	0.000	0.000	0.000
178	A	221	GLY	0	0.033	0.023	49.941	0.001	0.001	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.030	-0.041	51.662	0.002	0.002	0.000	0.000	0.000	0.000
180	A	223	ILE	0	0.035	-0.005	52.797	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	MET	0	0.027	0.016	52.872	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	GLU	-1	-0.791	-0.863	49.347	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	226	ASN	0	0.000	-0.009	48.407	0.001	0.001	0.000	0.000	0.000	0.000
184	A	227	GLU	-1	-0.904	-0.920	48.266	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	228	GLN	0	-0.009	-0.008	47.669	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	229	ARG	1	0.825	0.884	41.791	0.005	0.005	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.024	-0.020	43.598	0.001	0.001	0.000	0.000	0.000	0.000
188	A	231	ASN	0	-0.049	-0.032	44.034	0.002	0.002	0.000	0.000	0.000	0.000
189	A	232	GLN	0	-0.024	-0.020	42.335	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	233	MET	0	-0.009	-0.004	39.208	0.000	0.000	0.000	0.000	0.000	0.000
191	A	234	ASN	0	-0.009	-0.017	38.740	0.003	0.003	0.000	0.000	0.000	0.000
192	A	235	ASN	0	-0.022	0.000	39.481	0.003	0.003	0.000	0.000	0.000	0.000
193	A	236	ILE	0	-0.011	0.000	34.321	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	LEU	0	-0.006	-0.007	34.643	0.000	0.000	0.000	0.000	0.000	0.000
195	A	238	ARG	1	0.935	0.984	34.733	0.004	0.004	0.000	0.000	0.000	0.000
196	A	239	ILE	0	0.005	0.009	32.631	0.001	0.001	0.000	0.000	0.000	0.000
197	A	240	ILE	0	-0.045	-0.021	29.337	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	241	ALA	0	0.058	0.034	30.408	0.003	0.003	0.000	0.000	0.000	0.000
199	A	242	ASP	-1	-0.892	-0.952	31.594	0.007	0.007	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.043	-0.013	27.963	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.044	-0.043	26.942	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.034	-0.013	27.317	0.011	0.011	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.057	-0.043	28.492	0.003	0.003	0.000	0.000	0.000	0.000
204	A	247	CYS	0	-0.067	-0.014	22.856	0.001	0.001	0.000	0.000	0.000	0.000
205	A	248	SER	0	-0.038	-0.022	23.186	0.014	0.014	0.000	0.000	0.000	0.000
206	A	249	TYR	0	0.013	-0.042	18.578	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	250	ASP	-1	-0.852	-0.930	19.205	0.054	0.054	0.000	0.000	0.000	0.000
208	A	251	HIS	0	-0.027	0.003	19.500	0.011	0.011	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.043	-0.010	14.646	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	253	THR	0	0.029	0.012	11.901	0.031	0.031	0.000	0.000	0.000	0.000
211	A	254	THR	0	0.015	0.013	11.372	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	255	LEU	0	-0.020	-0.011	6.586	0.016	0.016	0.000	0.000	0.000	0.000
213	A	256	PRO	0	0.028	0.003	6.818	0.141	0.141	0.000	0.000	0.000	0.000
214	A	257	HIS	0	0.042	0.027	3.255	-0.176	0.344	0.017	-0.093	-0.444	0.000
215	A	258	VAL	0	0.050	0.024	2.578	-0.828	1.127	0.702	-0.924	-1.733	0.002
216	A	259	GLN	0	0.023	-0.013	3.572	0.562	0.575	0.005	0.145	-0.164	0.000
217	A	260	LYS	1	0.918	0.969	5.507	-1.977	-1.977	0.000	0.000	0.000	0.000
218	A	261	TYR	0	-0.022	-0.024	2.857	-6.477	-1.383	6.592	-2.448	-9.237	-0.001
219	A	262	LEU	0	0.032	0.026	4.993	-1.354	-1.103	0.000	-0.036	-0.215	0.000
220	A	263	LYS	1	0.870	0.927	7.560	-1.058	-1.058	0.000	0.000	0.000	0.000
221	A	264	SER	0	-0.102	-0.049	6.137	-0.139	-0.139	0.000	0.000	0.000	0.000
222	A	265	VAL	0	0.034	0.029	7.015	-0.208	-0.208	0.000	0.000	0.000	0.000
223	A	266	ARG	1	0.918	0.952	9.411	-0.143	-0.143	0.000	0.000	0.000	0.000
224	A	267	TYR	0	-0.022	-0.014	12.870	-0.115	-0.115	0.000	0.000	0.000	0.000
225	A	268	ILE	0	0.020	-0.001	15.733	0.049	0.049	0.000	0.000	0.000	0.000
226	A	269	GLU	-1	-0.813	-0.886	19.479	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	270	GLU	-1	-0.859	-0.941	22.009	0.017	0.017	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.016	-0.007	19.809	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	272	GLN	0	0.000	0.001	20.505	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	273	LYS	1	0.853	0.894	21.623	0.097	0.097	0.000	0.000	0.000	0.000
231	A	274	PHE	0	0.024	0.024	20.079	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	275	VAL	0	-0.004	-0.005	16.819	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	276	GLU	-1	-0.801	-0.881	19.079	-0.207	-0.207	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.826	-0.881	21.334	-0.207	-0.207	0.000	0.000	0.000	0.000
235	A	278	ASP	-1	-0.803	-0.891	17.523	-0.371	-0.371	0.000	0.000	0.000	0.000
236	A	279	ASN	0	0.047	0.018	15.651	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	280	TYR	0	0.014	0.005	18.669	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	281	LYS	1	0.857	0.893	22.014	0.173	0.173	0.000	0.000	0.000	0.000
239	A	282	LEU	0	-0.037	-0.011	14.401	0.010	0.010	0.000	0.000	0.000	0.000
240	A	283	SER	0	0.025	-0.012	19.130	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	284	LEU	0	-0.050	-0.028	20.322	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	285	ARG	1	0.853	0.923	17.859	0.373	0.373	0.000	0.000	0.000	0.000
243	A	286	ILE	0	-0.021	0.012	16.243	0.001	0.001	0.000	0.000	0.000	0.000
244	A	287	GLU	-1	-0.783	-0.873	19.648	-0.515	-0.515	0.000	0.000	0.000	0.000
245	A	288	PRO	0	0.014	0.038	22.562	0.029	0.029	0.000	0.000	0.000	0.000

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