FMO DATABASE

FMODB ID: QYRGY

Calculation Name: 5JBW-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5JBW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1D5Y4

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3090726.32624
FMO2-HF: Nuclear repulsion	2994721.866383
FMO2-HF: Total energy	-96004.459857
FMO2-MP2: Total energy	-96286.640669

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-1.727	-0.229	-0.012	-0.66	-0.826	0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.029

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	2	PRO	0	0.015	0.011	3.854	-1.479	0.019	-0.012	-0.660	-0.826	0.002
4	A	3	GLU	-1	-0.793	-0.868	6.195	1.407	1.407	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.032	-0.018	8.649	0.131	0.131	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.825	0.900	10.781	-1.264	-1.264	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.021	-0.018	12.389	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.832	-0.862	15.283	0.304	0.304	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.016	-0.008	18.310	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.807	0.874	20.660	-0.238	-0.238	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.036	0.019	24.334	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.016	0.003	25.495	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.022	0.018	24.849	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.754	-0.824	19.352	0.039	0.039	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.009	-0.004	19.745	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.037	-0.034	16.458	0.021	0.021	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.007	-0.014	14.755	0.002	0.002	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.001	0.011	13.184	0.053	0.053	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.766	-0.875	9.151	1.428	1.428	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.034	-0.015	9.780	0.329	0.329	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.832	-0.895	12.136	0.681	0.681	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.052	-0.036	11.041	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.792	0.891	9.024	-1.353	-1.353	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.927	0.961	14.604	-0.583	-0.583	0.000	0.000	0.000	0.000
25	A	24	ASN	0	0.003	-0.021	14.799	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.017	0.022	15.876	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.009	-0.017	14.510	0.043	0.043	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.003	-0.017	10.471	-0.107	-0.107	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.810	0.848	13.117	0.121	0.121	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.001	0.017	8.148	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	30	MET	0	-0.013	0.015	10.289	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.008	-0.005	11.945	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.798	0.889	11.005	0.583	0.583	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.775	-0.890	7.812	-0.210	-0.210	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.001	0.004	12.558	0.008	0.008	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.033	0.015	15.871	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.820	-0.884	12.925	-0.492	-0.492	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.024	-0.005	13.655	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.002	-0.010	17.277	0.015	0.015	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.025	-0.030	20.036	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.783	0.853	17.261	0.050	0.050	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.005	0.011	21.088	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.021	-0.016	23.407	0.007	0.007	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.101	-0.046	24.001	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.044	-0.037	26.207	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.798	0.868	27.840	0.040	0.040	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.871	-0.899	26.258	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.009	0.001	22.942	0.013	0.013	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.800	0.894	26.367	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.028	0.012	27.450	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.003	0.000	21.047	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.011	-0.001	22.762	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.002	0.000	18.822	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.026	-0.028	18.713	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.017	0.014	16.834	0.006	0.006	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.018	-0.006	14.039	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.064	0.041	16.086	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.872	-0.921	18.860	0.449	0.449	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.799	0.879	20.023	-0.599	-0.599	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.057	-0.036	19.384	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.033	0.032	19.678	0.041	0.041	0.000	0.000	0.000	0.000
62	A	61	CYS	0	-0.015	-0.012	18.050	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.003	-0.001	19.631	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.014	0.026	20.616	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.003	-0.007	18.679	0.024	0.024	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.777	-0.874	14.134	0.583	0.583	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.020	-0.009	16.877	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.816	0.896	13.235	-0.709	-0.709	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.744	-0.844	13.345	0.007	0.007	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.868	0.932	15.651	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.006	0.007	17.757	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.092	-0.060	14.603	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.019	0.012	17.566	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.061	0.040	20.191	0.028	0.028	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.813	-0.898	23.508	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.907	-0.961	24.813	-0.161	-0.161	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.756	-0.863	18.872	-0.229	-0.229	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.041	-0.027	21.154	0.018	0.018	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.812	0.880	22.718	0.089	0.089	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.019	0.007	21.949	0.009	0.009	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.009	-0.006	16.645	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.008	-0.012	20.554	0.016	0.016	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.857	-0.901	23.592	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.038	0.018	20.668	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.011	0.012	20.025	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.847	0.925	21.913	0.026	0.026	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.843	0.891	22.330	0.134	0.134	0.000	0.000	0.000	0.000
88	A	87	THR	0	0.014	0.004	19.208	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	88	PHE	0	-0.041	-0.027	21.873	0.008	0.008	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.885	0.930	24.947	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.001	0.004	23.642	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.004	0.004	21.572	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.760	-0.846	25.515	0.022	0.022	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.943	0.965	28.781	0.033	0.033	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.013	0.039	25.766	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.774	-0.894	28.396	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	96	CYS	0	-0.077	-0.007	26.019	0.009	0.009	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.009	0.008	28.099	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.004	-0.014	21.922	0.005	0.005	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.005	-0.006	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.023	0.010	24.172	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.014	0.005	23.499	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.005	-0.005	23.480	0.033	0.033	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.049	-0.012	20.002	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.025	0.016	23.760	0.026	0.026	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.005	0.004	24.657	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.008	0.002	23.524	0.028	0.028	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.009	-0.011	24.187	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.079	0.047	24.231	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.020	-0.006	22.907	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.048	0.014	21.898	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.025	-0.031	22.644	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.815	-0.914	25.493	0.057	0.057	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.026	0.025	19.779	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.011	0.003	23.977	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.070	-0.039	26.007	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.011	0.003	25.692	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.046	-0.007	24.791	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.723	-0.831	27.253	0.053	0.053	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.026	-0.007	29.335	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.776	0.873	28.455	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.030	-0.017	28.417	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.000	0.004	28.179	0.015	0.015	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.047	0.026	27.302	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.003	-0.007	29.244	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.016	0.011	27.152	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.072	-0.012	27.567	0.010	0.010	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.847	-0.931	27.868	0.203	0.203	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.027	-0.007	27.887	0.010	0.010	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.056	0.019	28.984	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.040	-0.001	28.786	0.006	0.006	0.000	0.000	0.000	0.000
132	A	131	THR	0	0.008	-0.010	29.185	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.807	-0.921	28.695	0.116	0.116	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.060	0.033	31.491	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.817	0.921	33.122	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.046	-0.019	28.803	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.004	0.013	32.958	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	137	ILE	0	-0.040	-0.008	29.121	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.014	-0.008	32.484	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	PRO	0	-0.025	-0.015	29.672	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.035	0.038	27.987	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.032	-0.002	26.363	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.012	0.002	27.283	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	143	GLY	0	-0.025	-0.016	30.003	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.012	-0.020	31.131	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	GLN	0	0.014	0.020	34.436	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.818	0.878	28.294	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.037	0.027	33.646	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.045	-0.030	35.010	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.749	0.849	35.746	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.005	0.029	33.393	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.020	-0.013	36.736	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.052	0.035	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.012	-0.018	41.157	0.004	0.004	0.000	0.000	0.000	0.000
155	A	154	GLY	0	-0.016	-0.007	42.632	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ARG	1	1.013	1.003	39.970	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.045	0.027	37.870	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.932	0.961	38.328	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.801	-0.864	40.434	0.090	0.090	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.016	0.018	35.356	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	ILE	0	-0.024	-0.001	34.375	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.038	-0.027	36.412	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.016	-0.021	39.007	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ALA	0	-0.027	-0.007	34.220	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.703	0.810	34.588	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.853	0.909	27.523	-0.221	-0.221	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.001	0.010	32.921	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.036	0.017	32.635	0.009	0.009	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.075	0.036	31.827	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.016	0.012	33.303	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.812	-0.883	37.090	0.109	0.109	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.043	0.010	33.676	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	172	PHE	0	-0.025	-0.004	35.666	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.071	-0.039	37.190	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.067	-0.043	37.652	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.025	0.020	38.431	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.026	-0.001	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.003	-0.010	32.709	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.050	0.014	33.125	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.926	0.953	32.960	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.031	0.030	32.877	0.008	0.008	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.000	0.001	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	182	PRO	0	0.020	0.002	32.443	0.003	0.003	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.803	-0.920	29.142	0.292	0.292	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.018	0.011	26.996	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	185	HIS	0	-0.060	-0.043	27.179	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.033	-0.004	24.360	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.062	0.015	20.783	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.005	0.019	25.444	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.021	-0.012	28.508	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.007	-0.010	26.342	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	191	TYR	0	-0.044	-0.038	25.966	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.058	0.028	27.956	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.061	-0.028	30.867	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.027	0.012	27.993	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.858	-0.919	30.045	0.124	0.124	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.067	-0.034	32.232	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.022	-0.006	31.903	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	VAL	0	-0.022	-0.025	29.335	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.930	-0.951	32.759	0.067	0.067	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.063	-0.033	36.089	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.006	-0.011	36.090	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.020	0.006	32.750	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.043	0.011	34.523	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.006	0.012	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.016	0.011	33.340	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.004	0.019	33.364	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.022	-0.032	34.716	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.006	-0.002	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.799	0.900	28.822	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	210	HIS	0	-0.034	-0.035	32.019	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.007	-0.003	36.621	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.012	0.019	38.081	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.867	-0.915	34.522	0.030	0.030	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.897	-0.947	37.306	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.041	0.031	39.291	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.077	-0.047	39.637	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	GLY	0	-0.031	-0.033	40.863	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.044	0.006	43.511	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.917	-0.958	46.364	0.006	0.006	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.001	-0.006	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.862	-0.937	50.582	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.829	-0.917	48.845	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	223	ALA	0	-0.010	0.000	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.009	0.002	46.765	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.012	-0.002	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.080	-0.041	41.558	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	GLU	-1	-0.939	-0.965	44.709	0.015	0.015	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.000	-0.003	45.752	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.814	0.910	45.584	0.009	0.009	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.926	0.964	38.660	0.009	0.009	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.026	-0.009	43.560	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.850	-0.944	46.028	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.963	-0.966	41.503	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	234	ILE	0	0.010	0.018	40.432	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.021	0.024	43.250	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.793	0.889	44.860	0.015	0.015	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.058	-0.023	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.775	-0.888	41.470	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.770	-0.848	38.411	0.004	0.004	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.944	0.976	41.667	0.005	0.005	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.029	-0.011	44.576	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.800	-0.884	41.709	0.020	0.020	0.000	0.000	0.000	0.000
244	A	243	GLY	0	0.032	0.028	44.403	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.048	-0.026	45.242	0.002	0.002	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.853	0.922	45.489	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	ALA	0	0.036	0.026	45.039	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.020	0.019	47.126	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.031	-0.013	49.472	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.854	-0.936	48.674	0.019	0.019	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.774	0.896	50.296	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.755	0.854	43.859	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.053	0.025	41.140	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	PRO	0	-0.006	-0.002	40.418	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.007	-0.013	37.958	0.004	0.004	0.000	0.000	0.000	0.000
256	A	255	TYR	0	-0.033	-0.019	36.993	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.842	0.902	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.057	0.033	34.288	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.852	0.906	35.256	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)