FMO DATABASE

FMODB ID: YZR52

Calculation Name: 5WP0-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 5WP0

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q5DZX4

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3258643.360917
FMO2-HF: Nuclear repulsion	3158294.052363
FMO2-HF: Total energy	-100349.308554
FMO2-MP2: Total energy	-100643.373582

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:-2:PHE)

Summations of interaction energy for fragment #1(A:-2: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.
-18.699	-8.613	4.19	-5.549	-8.729	-0.035

Interaction energy analysis for fragmet #1(A:-2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.009

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	0	GLY	0	-0.002	0.005	3.202	-4.116	-1.753	0.041	-1.154	-1.251	0.005
4	A	1	MET	0	-0.042	-0.006	3.102	-1.378	-0.374	0.072	-0.307	-0.770	0.000
5	A	2	GLN	0	-0.027	-0.021	4.230	-0.167	0.297	-0.001	-0.203	-0.260	0.001
6	A	3	GLN	0	-0.009	-0.003	6.189	0.247	0.247	0.000	0.000	0.000	0.000
7	A	4	GLN	0	-0.032	-0.022	6.978	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.005	0.000	6.634	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.023	0.006	9.989	0.053	0.053	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.836	-0.900	12.017	0.059	0.059	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.814	-0.875	13.237	-0.303	-0.303	0.000	0.000	0.000	0.000
12	A	9	MET	0	-0.043	-0.014	13.288	0.014	0.014	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.780	0.877	15.739	0.046	0.046	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.014	0.014	16.029	0.014	0.014	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.897	0.948	17.438	0.052	0.052	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.008	-0.009	16.439	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.031	-0.011	18.588	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.014	-0.015	22.049	0.003	0.003	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.810	-0.889	25.182	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	17	PRO	0	0.027	-0.009	28.158	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.021	0.016	29.805	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.799	-0.879	29.735	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.830	-0.885	26.283	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	21	ILE	0	-0.007	-0.003	29.516	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.792	0.882	32.504	0.027	0.027	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.804	0.876	27.543	0.035	0.035	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.741	0.840	23.979	0.095	0.095	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.002	0.001	31.518	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.793	-0.906	35.280	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	27	PHE	0	-0.049	-0.017	29.528	0.001	0.001	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.010	-0.004	33.086	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	29	LYS	1	0.764	0.867	35.185	0.030	0.030	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.008	0.010	36.684	0.002	0.002	0.000	0.000	0.000	0.000
34	A	31	LYS	1	0.793	0.862	32.072	0.050	0.050	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.009	-0.001	36.254	0.000	0.000	0.000	0.000	0.000	0.000
36	A	33	LEU	0	0.008	0.001	39.343	0.002	0.002	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.855	-0.894	35.620	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	35	ALA	0	-0.018	-0.017	38.559	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.054	-0.018	40.411	0.000	0.000	0.000	0.000	0.000	0.000
40	A	37	CYS	0	-0.065	-0.013	41.378	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.943	0.962	43.533	0.035	0.035	0.000	0.000	0.000	0.000
42	A	39	SER	0	-0.001	-0.001	43.138	0.000	0.000	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.001	0.020	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	41	ILE	0	0.003	0.007	37.945	0.001	0.001	0.000	0.000	0.000	0.000
45	A	42	LEU	0	0.016	0.013	32.250	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.021	0.006	34.734	0.004	0.004	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.050	-0.016	33.913	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	45	SER	0	-0.025	-0.020	31.319	0.003	0.003	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.035	0.024	33.762	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.018	0.018	30.217	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.051	0.034	26.719	0.007	0.007	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.785	-0.874	25.300	-0.188	-0.188	0.000	0.000	0.000	0.000
53	A	50	SER	0	0.025	-0.009	28.396	0.010	0.010	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.009	-0.018	31.755	0.012	0.012	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.027	-0.023	29.155	0.011	0.011	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.048	-0.023	30.172	0.011	0.011	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.072	0.029	32.019	0.007	0.007	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.874	0.945	35.265	0.067	0.067	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.004	-0.002	30.825	0.006	0.006	0.000	0.000	0.000	0.000
60	A	57	ALA	0	0.040	0.022	35.301	0.006	0.006	0.000	0.000	0.000	0.000
61	A	58	GLN	0	0.027	0.016	37.115	0.002	0.002	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.026	-0.012	37.061	0.005	0.005	0.000	0.000	0.000	0.000
63	A	60	ALA	0	0.020	0.011	37.542	0.005	0.005	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.012	0.002	39.645	0.004	0.004	0.000	0.000	0.000	0.000
65	A	62	ASN	0	-0.030	-0.012	42.687	0.003	0.003	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.813	-0.884	40.511	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.024	0.018	41.365	0.003	0.003	0.000	0.000	0.000	0.000
68	A	65	ASN	0	-0.009	-0.006	45.099	0.003	0.003	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.023	-0.003	46.885	0.002	0.002	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.850	-0.916	44.057	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.044	-0.032	48.350	0.001	0.001	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.129	-0.058	50.837	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.048	-0.039	51.914	0.001	0.001	0.000	0.000	0.000	0.000
74	A	71	SER	0	-0.007	-0.020	50.852	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	ASP	-1	-0.882	-0.906	49.357	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	73	TYR	0	-0.007	0.002	44.168	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	74	GLN	0	0.021	0.007	44.868	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	PHE	0	-0.008	-0.016	37.403	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	76	ILE	0	-0.003	-0.003	41.412	0.001	0.001	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.017	0.017	39.511	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	78	VAL	0	-0.009	-0.019	38.861	0.004	0.004	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.892	0.961	38.354	0.072	0.072	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.026	0.017	35.754	0.002	0.002	0.000	0.000	0.000	0.000
84	A	81	PRO	0	0.042	0.030	37.279	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	82	TYR	0	-0.045	-0.066	37.474	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.026	-0.014	39.420	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	84	ILE	0	0.040	0.009	41.697	0.006	0.006	0.000	0.000	0.000	0.000
88	A	85	GLN	0	-0.018	-0.006	40.881	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	86	GLN	0	-0.004	-0.010	37.103	0.005	0.005	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.815	-0.887	35.148	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.905	-0.951	38.569	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.891	-0.947	40.709	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.783	-0.880	35.057	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.026	-0.021	37.861	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	GLN	0	-0.014	-0.016	38.791	0.001	0.001	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.003	0.013	38.213	0.005	0.005	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.009	-0.005	36.323	0.003	0.003	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.034	-0.021	38.083	0.004	0.004	0.000	0.000	0.000	0.000
99	A	96	GLN	0	-0.031	-0.002	41.008	0.005	0.005	0.000	0.000	0.000	0.000
100	A	97	PHE	0	-0.002	0.002	35.433	0.003	0.003	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.041	-0.034	36.428	0.003	0.003	0.000	0.000	0.000	0.000
102	A	99	GLN	0	-0.092	-0.037	39.682	0.006	0.006	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.017	0.005	41.242	0.002	0.002	0.000	0.000	0.000	0.000
104	A	101	THR	0	-0.009	-0.019	43.103	0.003	0.003	0.000	0.000	0.000	0.000
105	A	102	HIS	0	0.009	0.013	44.851	0.001	0.001	0.000	0.000	0.000	0.000
106	A	103	SER	0	0.020	0.006	43.925	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.027	0.011	43.464	0.002	0.002	0.000	0.000	0.000	0.000
108	A	105	SER	0	-0.054	-0.044	42.839	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.044	0.029	41.737	0.003	0.003	0.000	0.000	0.000	0.000
110	A	107	ASN	0	0.011	-0.006	41.376	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.039	0.024	36.470	0.002	0.002	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.815	0.901	40.924	0.102	0.102	0.000	0.000	0.000	0.000
113	A	110	ASN	0	0.037	0.006	41.908	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	111	GLY	0	0.046	0.042	42.097	0.002	0.002	0.000	0.000	0.000	0.000
115	A	112	VAL	0	-0.011	-0.011	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	113	ASP	-1	-0.761	-0.847	39.373	-0.111	-0.111	0.000	0.000	0.000	0.000
117	A	114	GLY	0	0.018	0.034	41.730	0.001	0.001	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.008	0.001	38.006	0.000	0.000	0.000	0.000	0.000	0.000
119	A	116	HIS	0	-0.011	-0.008	35.718	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.033	-0.037	39.219	0.001	0.001	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.028	0.018	42.521	0.002	0.002	0.000	0.000	0.000	0.000
122	A	119	ASN	0	-0.029	-0.016	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	120	HIS	0	0.039	-0.003	36.445	0.004	0.004	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.035	-0.014	41.040	0.002	0.002	0.000	0.000	0.000	0.000
125	A	122	ALA	0	-0.022	-0.006	41.908	0.003	0.003	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.007	-0.011	36.513	0.001	0.001	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.829	0.940	41.005	0.079	0.079	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.843	-0.918	43.237	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.056	-0.044	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.018	0.011	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.024	-0.011	35.193	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.020	0.003	34.590	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.032	-0.021	31.195	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	THR	0	0.047	0.016	33.512	0.001	0.001	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.844	-0.906	28.804	-0.212	-0.212	0.000	0.000	0.000	0.000
136	A	133	SER	0	0.081	0.018	32.236	0.000	0.000	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.002	0.009	28.952	0.002	0.002	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.875	0.923	25.699	0.236	0.236	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.031	0.021	29.386	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.761	-0.878	32.539	-0.148	-0.148	0.000	0.000	0.000	0.000
141	A	138	PHE	0	0.021	0.026	23.621	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.000	0.006	29.027	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.892	0.932	30.716	0.140	0.140	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.033	-0.016	29.971	0.008	0.008	0.000	0.000	0.000	0.000
145	A	142	ASN	0	-0.013	-0.007	26.271	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.016	0.002	29.835	0.006	0.006	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.850	0.925	32.827	0.166	0.166	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.025	0.015	29.315	0.008	0.008	0.000	0.000	0.000	0.000
149	A	146	ARG	1	0.888	0.933	27.995	0.185	0.185	0.000	0.000	0.000	0.000
150	A	147	ALA	0	0.008	0.010	33.043	0.008	0.008	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.844	0.912	32.317	0.150	0.150	0.000	0.000	0.000	0.000
152	A	149	MET	0	-0.020	0.026	32.029	0.008	0.008	0.000	0.000	0.000	0.000
153	A	150	ILE	0	0.037	0.002	34.248	0.007	0.007	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.013	0.003	37.604	0.006	0.006	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.022	-0.017	33.190	0.006	0.006	0.000	0.000	0.000	0.000
156	A	153	TYR	0	0.023	-0.035	33.274	0.002	0.002	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.923	-0.922	38.692	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	155	VAL	0	-0.015	-0.012	41.517	0.005	0.005	0.000	0.000	0.000	0.000
159	A	156	ALA	0	-0.009	-0.013	39.351	0.004	0.004	0.000	0.000	0.000	0.000
160	A	157	GLY	0	-0.002	0.003	41.477	0.004	0.004	0.000	0.000	0.000	0.000
161	A	158	TYR	0	-0.130	-0.094	43.884	0.005	0.005	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.032	-0.014	44.017	0.003	0.003	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.019	0.042	44.528	0.002	0.002	0.000	0.000	0.000	0.000
164	A	161	GLY	0	-0.027	-0.033	41.580	0.003	0.003	0.000	0.000	0.000	0.000
165	A	162	LEU	0	-0.009	0.005	36.114	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	163	VAL	0	-0.020	-0.016	33.305	0.000	0.000	0.000	0.000	0.000	0.000
167	A	164	LEU	0	0.014	0.002	32.614	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	165	GLY	0	0.023	-0.003	28.791	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.030	-0.035	26.984	0.008	0.008	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.864	-0.919	21.588	-0.273	-0.273	0.000	0.000	0.000	0.000
171	A	168	HIS	0	0.015	0.000	20.461	0.013	0.013	0.000	0.000	0.000	0.000
172	A	169	SER	0	-0.019	-0.027	16.756	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.038	0.017	16.135	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.709	-0.815	16.961	-0.350	-0.350	0.000	0.000	0.000	0.000
175	A	172	ASN	0	-0.025	-0.024	17.376	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	173	ILE	0	-0.021	-0.004	10.172	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	174	THR	0	-0.009	-0.022	13.600	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.026	0.020	15.304	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	176	PHE	0	-0.076	-0.032	16.276	0.011	0.011	0.000	0.000	0.000	0.000
180	A	177	TYR	0	0.061	0.043	19.770	0.029	0.029	0.000	0.000	0.000	0.000
181	A	178	THR	0	-0.063	-0.044	22.938	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	179	LYS	1	0.849	0.920	22.892	0.233	0.233	0.000	0.000	0.000	0.000
183	A	180	PHE	0	0.047	0.000	25.349	0.006	0.006	0.000	0.000	0.000	0.000
184	A	181	GLY	0	0.025	0.007	27.993	0.011	0.011	0.000	0.000	0.000	0.000
185	A	182	ASP	-1	-0.797	-0.904	26.960	-0.211	-0.211	0.000	0.000	0.000	0.000
186	A	183	GLY	0	-0.014	0.000	25.216	0.004	0.004	0.000	0.000	0.000	0.000
187	A	184	ALA	0	-0.084	-0.040	26.025	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	185	CYS	0	-0.056	-0.004	28.148	0.002	0.002	0.000	0.000	0.000	0.000
189	A	186	ASP	-1	-0.749	-0.845	30.374	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	187	LEU	0	-0.039	-0.015	29.856	0.006	0.006	0.000	0.000	0.000	0.000
191	A	188	ALA	0	0.051	0.017	25.898	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	189	PRO	0	-0.001	-0.005	26.583	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.028	0.001	25.293	0.007	0.007	0.000	0.000	0.000	0.000
194	A	191	PHE	0	0.044	0.030	17.952	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	192	GLY	0	0.003	0.022	19.963	0.024	0.024	0.000	0.000	0.000	0.000
196	A	193	LEU	0	-0.027	-0.012	20.661	0.026	0.026	0.000	0.000	0.000	0.000
197	A	194	ASN	0	-0.037	-0.017	16.645	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.783	0.861	19.085	0.265	0.265	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.755	0.821	16.579	0.234	0.234	0.000	0.000	0.000	0.000
200	A	197	GLN	0	0.057	0.027	19.472	0.011	0.011	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.009	0.000	23.277	0.019	0.019	0.000	0.000	0.000	0.000
202	A	199	ARG	1	0.827	0.901	23.743	0.192	0.192	0.000	0.000	0.000	0.000
203	A	200	GLU	-1	-0.893	-0.949	24.880	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	201	VAL	0	0.007	-0.001	27.305	0.012	0.012	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.014	-0.004	29.199	0.008	0.008	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.003	-0.007	30.707	0.007	0.007	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.044	-0.013	31.838	0.009	0.009	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.041	-0.021	32.677	0.006	0.006	0.000	0.000	0.000	0.000
209	A	206	GLY	0	-0.014	-0.002	35.513	0.003	0.003	0.000	0.000	0.000	0.000
210	A	207	ALA	0	-0.038	-0.016	33.800	0.001	0.001	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.004	0.000	35.694	0.001	0.001	0.000	0.000	0.000	0.000
212	A	209	GLU	-1	-0.791	-0.893	33.355	-0.095	-0.095	0.000	0.000	0.000	0.000
213	A	210	GLN	0	-0.041	-0.036	33.232	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	211	LEU	0	0.003	0.007	33.219	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.022	-0.006	29.439	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	213	LYS	1	0.833	0.910	28.752	0.085	0.085	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.829	0.933	27.812	0.123	0.123	0.000	0.000	0.000	0.000
218	A	234	SER	0	0.022	0.021	13.708	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.004	-0.020	10.690	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	236	SER	0	0.000	0.010	13.494	0.044	0.044	0.000	0.000	0.000	0.000
221	A	237	TYR	0	0.007	-0.047	14.886	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	238	ASP	-1	-0.810	-0.882	16.166	-0.255	-0.255	0.000	0.000	0.000	0.000
223	A	239	GLN	0	0.027	0.021	11.284	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	240	ILE	0	0.008	-0.005	11.371	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	241	ASP	-1	-0.766	-0.891	12.813	-0.320	-0.320	0.000	0.000	0.000	0.000
226	A	242	ASP	-1	-0.834	-0.915	12.544	-0.201	-0.201	0.000	0.000	0.000	0.000
227	A	243	PHE	0	-0.026	-0.014	4.975	0.037	0.037	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.006	-0.011	10.164	0.030	0.030	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.819	-0.862	12.864	-0.088	-0.088	0.000	0.000	0.000	0.000
230	A	246	GLY	0	-0.002	-0.004	11.027	0.076	0.076	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.818	0.906	10.964	0.202	0.202	0.000	0.000	0.000	0.000
232	A	248	LYS	1	0.812	0.890	3.720	-0.740	-0.518	0.003	-0.034	-0.192	0.000
233	A	249	ILE	0	-0.022	-0.005	7.084	0.027	0.027	0.000	0.000	0.000	0.000
234	A	250	ASP	-1	-0.897	-0.960	7.783	-0.277	-0.277	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.023	0.019	5.675	-0.291	-0.291	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.874	-0.941	5.317	-1.409	-1.409	0.000	0.000	0.000	0.000
237	A	253	ALA	0	-0.006	-0.009	7.320	-0.354	-0.354	0.000	0.000	0.000	0.000
238	A	254	GLU	-1	-0.816	-0.903	2.571	-4.663	-2.927	1.872	-1.534	-2.073	-0.019
239	A	255	ASP	-1	-0.792	-0.892	2.588	-12.166	-9.098	1.484	-1.774	-2.779	-0.020
240	A	256	ARG	1	0.890	0.948	3.811	1.528	1.650	0.004	-0.009	-0.116	0.000
241	A	257	LEU	0	0.019	0.007	7.428	0.273	0.273	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.002	0.009	2.571	-0.708	0.278	0.716	-0.519	-1.183	-0.002
243	A	259	LYS	1	0.821	0.890	4.047	4.427	4.548	-0.001	-0.015	-0.105	0.000
244	A	260	ILE	0	-0.048	-0.005	8.453	0.294	0.294	0.000	0.000	0.000	0.000
245	A	261	TYR	0	0.035	0.025	8.882	0.165	0.165	0.000	0.000	0.000	0.000
246	A	262	GLN	0	-0.021	-0.016	7.722	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	263	MET	0	-0.048	-0.031	11.455	0.119	0.119	0.000	0.000	0.000	0.000
248	A	264	SER	0	-0.023	-0.018	14.202	0.101	0.101	0.000	0.000	0.000	0.000
249	A	265	GLN	0	0.073	0.053	12.105	0.080	0.080	0.000	0.000	0.000	0.000
250	A	266	HIS	0	0.016	0.001	15.833	0.076	0.076	0.000	0.000	0.000	0.000
251	A	267	LYS	1	0.769	0.880	18.859	0.395	0.395	0.000	0.000	0.000	0.000
252	A	268	ARG	1	0.816	0.892	13.715	0.509	0.509	0.000	0.000	0.000	0.000
253	A	269	LYS	1	0.788	0.888	14.156	0.309	0.309	0.000	0.000	0.000	0.000
254	A	270	PRO	0	0.024	0.003	19.942	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	271	ILE	0	-0.018	-0.009	23.096	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	272	PRO	0	-0.036	-0.010	22.557	0.011	0.011	0.000	0.000	0.000	0.000
257	A	273	THR	0	-0.019	-0.034	25.097	0.007	0.007	0.000	0.000	0.000	0.000
258	A	274	ILE	0	-0.039	-0.031	26.694	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	275	TYR	0	-0.023	-0.014	27.423	0.007	0.007	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.876	-0.890	21.638	-0.071	-0.071	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PHE)