FMO DATABASE

FMODB ID: 14KKZ

Calculation Name: 2X9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPF9

Base Structure: X-ray

Registration Date: 2023-06-20

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	236
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2969887.311804
FMO2-HF: Nuclear repulsion	2876733.554963
FMO2-HF: Total energy	-93153.756841
FMO2-MP2: Total energy	-93422.863051

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:49:DPN)

Summations of interaction energy for fragment #1(A:49:DPN)

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.
-5.829	-1.962	0.359	-1.524	-2.703	-0.006

Interaction energy analysis for fragmet #1(A:49:DPN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.014

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	51	LEU	0	0.056	0.041	2.847	-4.324	-1.091	0.331	-1.417	-2.147	-0.006
4	A	52	GLY	0	-0.004	-0.009	4.657	0.309	0.482	-0.001	-0.009	-0.164	0.000
5	A	53	ARG	1	0.905	0.936	6.079	0.314	0.314	0.000	0.000	0.000	0.000
6	A	54	ARG	1	0.886	0.932	7.668	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	55	ILE	0	0.010	0.015	3.137	-0.440	0.021	0.029	-0.098	-0.392	0.000
8	A	56	PRO	0	0.008	0.022	7.761	0.060	0.060	0.000	0.000	0.000	0.000
9	A	57	GLU	-1	-0.921	-0.958	9.557	0.933	0.933	0.000	0.000	0.000	0.000
10	A	58	ALA	0	-0.044	-0.033	11.341	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	59	THR	0	-0.021	-0.004	13.807	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	60	ALA	0	0.029	0.018	17.579	0.005	0.005	0.000	0.000	0.000	0.000
13	A	61	GLN	0	0.036	0.018	20.361	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	62	GLU	-1	-0.844	-0.930	22.521	0.168	0.168	0.000	0.000	0.000	0.000
15	A	63	GLY	0	0.001	0.009	23.824	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	64	PHE	0	-0.079	-0.043	18.835	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	65	LEU	0	0.001	0.013	15.158	0.008	0.008	0.000	0.000	0.000	0.000
18	A	66	VAL	0	-0.002	0.006	15.479	0.035	0.035	0.000	0.000	0.000	0.000
19	A	67	ARG	1	0.855	0.905	6.030	-2.068	-2.068	0.000	0.000	0.000	0.000
20	A	68	PRO	0	0.029	0.020	11.722	0.043	0.043	0.000	0.000	0.000	0.000
21	A	69	PHE	0	0.007	-0.002	6.350	0.221	0.221	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.056	-0.119	9.397	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	71	GLN	0	0.074	0.018	11.632	0.051	0.051	0.000	0.000	0.000	0.000
24	A	72	GLN	0	0.038	0.032	13.815	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	73	CYM	-1	-0.778	-0.757	13.943	0.128	0.128	0.000	0.000	0.000	0.000
26	A	74	GLN	0	-0.005	-0.004	14.845	0.033	0.033	0.000	0.000	0.000	0.000
27	A	75	ILE	0	-0.032	-0.006	16.853	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	76	ILE	0	0.018	0.009	18.871	0.001	0.001	0.000	0.000	0.000	0.000
29	A	77	HIS	0	-0.082	-0.055	18.234	0.018	0.018	0.000	0.000	0.000	0.000
30	A	78	THR	0	-0.068	-0.038	20.328	0.003	0.003	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.962	-0.975	22.951	0.053	0.053	0.000	0.000	0.000	0.000
32	A	80	GLY	0	0.028	0.030	24.225	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	81	ASP	-1	-0.841	-0.885	25.822	0.046	0.046	0.000	0.000	0.000	0.000
34	A	82	HIS	0	-0.018	-0.034	25.064	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	83	ALA	0	0.035	0.028	21.791	0.009	0.009	0.000	0.000	0.000	0.000
36	A	84	VAL	0	0.000	0.016	20.918	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	85	ILE	0	0.010	0.003	20.423	0.018	0.018	0.000	0.000	0.000	0.000
38	A	86	GLY	0	0.052	0.034	19.685	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	87	VAL	0	-0.041	-0.040	20.568	0.013	0.013	0.000	0.000	0.000	0.000
40	A	88	SER	0	0.066	0.040	20.282	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	89	PRO	0	0.022	0.009	22.699	0.007	0.007	0.000	0.000	0.000	0.000
42	A	90	GLY	0	-0.038	-0.028	24.907	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	91	ASN	0	-0.031	0.002	18.875	0.006	0.006	0.000	0.000	0.000	0.000
44	A	92	SER	0	-0.010	-0.016	23.137	0.005	0.005	0.000	0.000	0.000	0.000
45	A	93	TYR	0	0.045	0.029	18.332	0.002	0.002	0.000	0.000	0.000	0.000
46	A	94	PHE	0	0.075	0.042	19.547	0.006	0.006	0.000	0.000	0.000	0.000
47	A	95	SER	0	0.001	0.004	24.291	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	96	ARG	1	0.838	0.876	27.438	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	97	GLN	0	-0.017	-0.008	28.296	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	98	ARG	1	0.900	0.967	21.585	-0.140	-0.140	0.000	0.000	0.000	0.000
51	A	99	LEU	0	0.008	-0.007	24.880	0.007	0.007	0.000	0.000	0.000	0.000
52	A	100	ARG	1	0.873	0.915	26.653	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	101	ASP	-1	-0.798	-0.888	24.929	0.122	0.122	0.000	0.000	0.000	0.000
54	A	102	LEU	0	-0.002	-0.008	20.314	0.004	0.004	0.000	0.000	0.000	0.000
55	A	103	GLY	0	0.024	0.016	24.331	0.000	0.000	0.000	0.000	0.000	0.000
56	A	104	LEU	0	-0.028	-0.012	27.601	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	105	TRP	0	0.004	0.004	19.444	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	106	GLY	0	0.049	0.018	24.690	0.001	0.001	0.000	0.000	0.000	0.000
59	A	107	LEU	0	-0.016	-0.021	25.538	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.063	-0.030	27.200	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	109	ASN	0	-0.085	-0.048	23.835	0.007	0.007	0.000	0.000	0.000	0.000
62	A	110	PHE	0	0.003	0.005	20.804	0.005	0.005	0.000	0.000	0.000	0.000
63	A	111	ASP	-1	-0.871	-0.905	26.856	0.057	0.057	0.000	0.000	0.000	0.000
64	A	112	ARG	1	0.792	0.887	28.902	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	113	VAL	0	-0.001	-0.002	25.177	0.007	0.007	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.747	-0.849	25.925	0.029	0.029	0.000	0.000	0.000	0.000
67	A	115	PHE	0	-0.006	-0.007	24.462	0.004	0.004	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.011	0.002	23.667	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	117	TYR	0	-0.020	0.002	23.763	0.002	0.002	0.000	0.000	0.000	0.000
70	A	118	THR	0	-0.018	-0.036	21.863	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.845	-0.919	24.960	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	120	VAL	0	0.021	0.009	25.956	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	121	HIS	0	0.087	0.048	24.951	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	122	VAL	0	0.001	0.021	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	123	ALA	0	-0.045	-0.028	27.193	0.000	0.000	0.000	0.000	0.000	0.000
76	A	124	GLU	-1	-0.791	-0.905	28.003	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	125	SER	0	0.011	-0.012	24.133	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	126	TYR	0	-0.090	-0.035	25.361	0.001	0.001	0.000	0.000	0.000	0.000
79	A	127	GLU	-1	-0.852	-0.948	28.182	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	128	ALA	0	-0.018	0.005	25.782	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	129	LEU	0	-0.052	-0.026	22.668	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	130	GLY	0	-0.002	0.010	26.780	0.001	0.001	0.000	0.000	0.000	0.000
83	A	131	ASP	-1	-0.850	-0.893	30.531	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	132	SER	0	0.052	0.021	32.682	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	133	ALA	0	0.049	0.030	35.049	0.003	0.003	0.000	0.000	0.000	0.000
86	A	134	ILE	0	-0.062	-0.043	36.048	0.002	0.002	0.000	0.000	0.000	0.000
87	A	135	GLU	-1	-0.752	-0.840	34.751	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	136	ALA	0	0.023	0.018	31.703	0.003	0.003	0.000	0.000	0.000	0.000
89	A	137	ARG	1	1.012	1.002	32.434	0.017	0.017	0.000	0.000	0.000	0.000
90	A	138	ARG	1	0.798	0.869	34.679	0.007	0.007	0.000	0.000	0.000	0.000
91	A	139	LYS	1	0.777	0.861	30.455	0.020	0.020	0.000	0.000	0.000	0.000
92	A	140	ALA	0	0.059	0.036	30.234	0.004	0.004	0.000	0.000	0.000	0.000
93	A	141	VAL	0	0.003	-0.002	31.237	0.004	0.004	0.000	0.000	0.000	0.000
94	A	142	LYS	1	0.890	0.947	32.237	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	143	ASN	0	-0.005	-0.013	28.213	0.007	0.007	0.000	0.000	0.000	0.000
96	A	144	ILE	0	0.031	0.024	29.222	0.006	0.006	0.000	0.000	0.000	0.000
97	A	145	ARG	1	0.914	0.955	30.838	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	146	GLY	0	0.013	0.008	32.119	0.003	0.003	0.000	0.000	0.000	0.000
99	A	147	VAL	0	-0.005	-0.008	26.083	0.004	0.004	0.000	0.000	0.000	0.000
100	A	148	ARG	1	0.991	0.994	29.485	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	149	ALA	0	0.004	0.016	31.907	0.002	0.002	0.000	0.000	0.000	0.000
102	A	150	LYS	1	0.845	0.925	27.480	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.035	0.035	26.886	0.004	0.004	0.000	0.000	0.000	0.000
104	A	152	THR	0	-0.001	-0.012	30.447	0.001	0.001	0.000	0.000	0.000	0.000
105	A	153	THR	0	-0.065	-0.040	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	154	THR	0	-0.018	-0.030	29.651	0.002	0.002	0.000	0.000	0.000	0.000
107	A	155	VAL	0	0.036	0.020	31.190	0.003	0.003	0.000	0.000	0.000	0.000
108	A	156	ASN	0	0.016	0.004	33.434	0.000	0.000	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.832	-0.865	34.683	0.056	0.056	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.060	-0.027	30.684	0.004	0.004	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.738	-0.864	34.415	0.047	0.047	0.000	0.000	0.000	0.000
112	A	160	PRO	0	-0.040	-0.025	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	161	ALA	0	-0.044	-0.015	38.976	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	162	GLY	0	-0.022	0.007	35.950	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	163	ALA	0	-0.045	-0.019	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	164	ARG	1	0.757	0.854	30.479	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.027	-0.004	28.748	0.003	0.003	0.000	0.000	0.000	0.000
118	A	166	CYS	0	-0.016	-0.008	30.238	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	167	VAL	0	-0.038	-0.031	29.075	0.005	0.005	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.800	0.900	28.852	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	169	PRO	0	-0.052	-0.021	28.501	0.003	0.003	0.000	0.000	0.000	0.000
122	A	170	MET	0	0.046	0.023	22.423	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	171	SER	0	-0.088	-0.079	27.316	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	172	GLU	-1	-0.827	-0.901	30.589	0.008	0.008	0.000	0.000	0.000	0.000
125	A	173	PHE	0	0.063	0.023	26.911	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	174	GLN	0	-0.021	0.002	30.264	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	175	SER	0	-0.081	-0.039	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	176	ASN	0	-0.024	-0.014	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	177	GLU	-1	-0.906	-0.955	31.869	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	178	ALA	0	0.106	0.053	28.926	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	179	TYR	0	-0.053	-0.054	25.182	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	180	ARG	1	0.863	0.917	27.648	0.018	0.018	0.000	0.000	0.000	0.000
133	A	181	GLU	-1	-0.925	-0.953	29.629	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	182	LEU	0	-0.007	-0.006	23.595	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	183	HIS	0	0.006	-0.002	24.818	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	184	ALA	0	-0.016	-0.006	26.041	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	185	ASP	-1	-0.819	-0.860	24.223	-0.098	-0.098	0.000	0.000	0.000	0.000
138	A	186	LEU	0	0.022	0.014	20.000	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	187	LEU	0	0.003	-0.013	23.503	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.055	-0.024	25.791	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	189	ARG	1	0.808	0.865	22.268	0.106	0.106	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.002	-0.003	19.755	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	191	LYS	1	0.812	0.909	23.566	0.078	0.078	0.000	0.000	0.000	0.000
144	A	192	ASP	-1	-0.868	-0.941	27.137	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	193	ASP	-1	-0.872	-0.922	22.086	-0.170	-0.170	0.000	0.000	0.000	0.000
146	A	194	GLU	-1	-0.889	-0.959	22.675	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	195	ASP	-1	-0.889	-0.928	19.410	-0.199	-0.199	0.000	0.000	0.000	0.000
148	A	196	MET	0	-0.043	-0.025	17.995	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.879	0.936	17.968	0.115	0.115	0.000	0.000	0.000	0.000
150	A	198	ALA	0	-0.006	0.004	18.619	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	199	VAL	0	-0.005	-0.007	12.635	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	200	CYS	0	-0.044	-0.021	14.028	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	201	GLN	0	-0.007	-0.021	15.450	0.002	0.002	0.000	0.000	0.000	0.000
154	A	202	ASP	-1	-0.821	-0.879	12.507	-0.404	-0.404	0.000	0.000	0.000	0.000
155	A	203	LEU	0	0.023	0.013	9.057	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	204	VAL	0	0.003	0.004	11.843	0.004	0.004	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.815	0.878	14.632	0.236	0.236	0.000	0.000	0.000	0.000
158	A	206	ARG	1	0.782	0.865	8.843	0.476	0.476	0.000	0.000	0.000	0.000
159	A	207	PHE	0	0.085	0.050	11.228	0.034	0.034	0.000	0.000	0.000	0.000
160	A	208	LEU	0	0.040	0.021	12.116	0.044	0.044	0.000	0.000	0.000	0.000
161	A	209	SER	0	-0.093	-0.038	12.253	0.020	0.020	0.000	0.000	0.000	0.000
162	A	210	THR	0	-0.055	-0.040	10.337	0.029	0.029	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.804	0.919	13.084	0.100	0.100	0.000	0.000	0.000	0.000
164	A	212	VAL	0	0.019	-0.003	17.077	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	213	GLY	0	0.022	0.002	20.191	0.013	0.013	0.000	0.000	0.000	0.000
166	A	214	PRO	0	-0.011	0.008	21.327	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	215	ARG	1	0.912	0.953	13.916	0.185	0.185	0.000	0.000	0.000	0.000
168	A	216	GLN	0	-0.017	-0.017	20.258	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	217	GLY	0	-0.033	-0.006	20.078	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	218	ALA	0	0.016	0.007	19.592	0.013	0.013	0.000	0.000	0.000	0.000
171	A	219	THR	0	0.016	0.001	21.348	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	220	ALA	0	0.063	0.021	23.100	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	221	THR	0	0.018	0.007	24.518	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	222	GLN	0	0.005	-0.008	21.811	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	223	GLU	-1	-0.802	-0.868	19.111	-0.180	-0.180	0.000	0.000	0.000	0.000
176	A	224	GLN	0	-0.055	-0.027	20.872	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	225	VAL	0	0.040	0.015	23.246	0.002	0.002	0.000	0.000	0.000	0.000
178	A	226	CYS	0	-0.057	-0.026	17.627	0.002	0.002	0.000	0.000	0.000	0.000
179	A	227	MET	0	0.013	0.019	17.492	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	228	ASP	-1	-0.827	-0.895	20.328	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	229	TYR	0	-0.103	-0.083	18.883	0.010	0.010	0.000	0.000	0.000	0.000
182	A	230	ILE	0	-0.003	-0.011	15.139	0.008	0.008	0.000	0.000	0.000	0.000
183	A	231	CYS	0	-0.074	-0.040	19.038	0.003	0.003	0.000	0.000	0.000	0.000
184	A	232	ALA	0	0.024	0.019	21.597	0.007	0.007	0.000	0.000	0.000	0.000
185	A	233	GLU	-1	-0.794	-0.863	18.400	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	234	ALA	0	-0.008	-0.001	18.621	0.009	0.009	0.000	0.000	0.000	0.000
187	A	235	PRO	0	0.034	0.016	19.622	0.003	0.003	0.000	0.000	0.000	0.000
188	A	236	LEU	0	0.049	0.025	21.185	0.003	0.003	0.000	0.000	0.000	0.000
189	A	237	PHE	0	-0.047	-0.006	15.108	0.016	0.016	0.000	0.000	0.000	0.000
190	A	238	LEU	0	-0.023	0.008	17.486	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	239	ASP	-1	-0.778	-0.907	20.037	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	240	THR	0	0.027	0.015	21.791	0.000	0.000	0.000	0.000	0.000	0.000
193	A	241	PRO	0	-0.053	-0.014	23.362	0.001	0.001	0.000	0.000	0.000	0.000
194	A	242	ALA	0	0.010	0.005	26.479	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	ILE	0	-0.072	-0.019	24.710	0.000	0.000	0.000	0.000	0.000	0.000
196	A	244	LEU	0	-0.037	-0.027	26.469	0.001	0.001	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.004	0.026	29.556	0.003	0.003	0.000	0.000	0.000	0.000
198	A	246	VAL	0	-0.061	-0.022	26.587	0.003	0.003	0.000	0.000	0.000	0.000
199	A	247	PRO	0	0.015	0.010	28.196	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	248	SER	0	-0.042	-0.049	23.392	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	249	SER	0	-0.004	-0.024	22.522	0.003	0.003	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.022	0.015	16.310	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	251	ASN	0	-0.034	-0.023	16.993	0.017	0.017	0.000	0.000	0.000	0.000
204	A	252	CYS	0	-0.005	0.012	15.934	0.041	0.041	0.000	0.000	0.000	0.000
205	A	253	TYR	0	-0.002	-0.031	14.201	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	254	HIS	0	-0.005	0.018	14.256	0.062	0.062	0.000	0.000	0.000	0.000
207	A	255	GLN	0	-0.025	-0.020	10.864	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	256	SER	0	0.036	0.020	7.273	0.025	0.025	0.000	0.000	0.000	0.000
209	A	257	LEU	0	-0.002	0.009	9.436	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	258	PRO	0	-0.013	-0.015	9.841	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	259	LEU	0	0.089	0.036	10.104	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	260	ALA	0	-0.011	0.004	8.763	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	261	GLU	-1	-0.964	-0.990	5.671	-1.589	-1.589	0.000	0.000	0.000	0.000
214	A	262	MET	0	-0.018	0.000	8.568	0.011	0.011	0.000	0.000	0.000	0.000
215	A	263	LEU	0	-0.017	-0.016	12.307	0.029	0.029	0.000	0.000	0.000	0.000
216	A	264	TYR	0	0.009	-0.016	11.209	0.050	0.050	0.000	0.000	0.000	0.000
217	A	265	ALA	0	0.003	0.028	10.942	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	266	ARG	1	0.854	0.912	11.661	0.213	0.213	0.000	0.000	0.000	0.000
219	A	267	GLY	0	0.022	0.024	13.585	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	268	SER	0	0.005	-0.001	15.975	0.011	0.011	0.000	0.000	0.000	0.000
221	A	269	GLY	0	0.061	0.024	17.965	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	270	LEU	0	0.023	0.014	17.982	0.016	0.016	0.000	0.000	0.000	0.000
223	A	271	ARG	1	0.748	0.858	14.796	0.213	0.213	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.016	0.018	17.013	0.014	0.014	0.000	0.000	0.000	0.000
225	A	273	SER	0	-0.018	-0.016	18.680	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	274	ARG	1	0.877	0.923	20.521	0.015	0.015	0.000	0.000	0.000	0.000
227	A	275	ASN	0	-0.019	-0.014	21.662	0.003	0.003	0.000	0.000	0.000	0.000
228	A	276	GLN	0	0.044	0.024	18.258	0.005	0.005	0.000	0.000	0.000	0.000
229	A	277	GLY	0	0.034	0.013	16.232	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	278	HIS	0	-0.015	-0.035	10.761	0.010	0.010	0.000	0.000	0.000	0.000
231	A	279	ALA	0	0.035	0.004	12.802	0.050	0.050	0.000	0.000	0.000	0.000
232	A	280	ILE	0	-0.032	-0.005	8.365	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	281	VAL	0	0.018	0.002	12.265	0.021	0.021	0.000	0.000	0.000	0.000
234	A	282	THR	0	-0.006	0.000	13.141	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	283	PRO	0	-0.041	-0.032	16.073	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	284	ASP	-1	-0.950	-0.966	17.804	0.304	0.304	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:DPN)