FMO DATABASE

FMODB ID: 2N1KR

Calculation Name: 5HQP-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HQP

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BS26

Base Structure: X-ray

Registration Date: 2023-09-24

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2371253.762092
FMO2-HF: Nuclear repulsion	2286432.118155
FMO2-HF: Total energy	-84821.643937
FMO2-MP2: Total energy	-85065.573407

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(D:2:ILE)

Summations of interaction energy for fragment #1(D:2:ILE)

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.
-15.285	-3.855	10.748	-8.509	-13.67	-0.042

Interaction energy analysis for fragmet #1(D:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.032

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	D	4	SER	0	-0.030	-0.022	3.854	-2.083	1.067	-0.026	-1.726	-1.399	0.009
4	D	5	LEU	0	-0.002	0.022	6.790	0.021	0.021	0.000	0.000	0.000	0.000
5	D	6	ASP	-1	-0.829	-0.931	9.641	-0.314	-0.314	0.000	0.000	0.000	0.000
6	D	7	THR	0	-0.044	-0.053	13.322	0.038	0.038	0.000	0.000	0.000	0.000
7	D	8	GLU	-1	-1.019	-0.976	15.748	-0.046	-0.046	0.000	0.000	0.000	0.000
8	D	9	ASN	0	-0.010	-0.024	11.454	0.017	0.017	0.000	0.000	0.000	0.000
9	D	10	ILE	0	0.023	0.006	12.208	0.030	0.030	0.000	0.000	0.000	0.000
10	D	11	ASP	-1	-0.888	-0.947	13.101	0.023	0.023	0.000	0.000	0.000	0.000
11	D	12	GLU	-1	-0.908	-0.925	12.397	0.180	0.180	0.000	0.000	0.000	0.000
12	D	13	ILE	0	-0.001	-0.018	7.491	0.030	0.030	0.000	0.000	0.000	0.000
13	D	14	LEU	0	-0.064	-0.022	10.959	0.033	0.033	0.000	0.000	0.000	0.000
14	D	15	ASN	0	-0.059	-0.067	12.670	0.005	0.005	0.000	0.000	0.000	0.000
15	D	16	ASN	0	-0.072	-0.027	11.538	0.050	0.050	0.000	0.000	0.000	0.000
16	D	17	ALA	0	0.051	0.039	9.985	0.034	0.034	0.000	0.000	0.000	0.000
17	D	18	ASP	-1	-0.816	-0.897	12.006	0.182	0.182	0.000	0.000	0.000	0.000
18	D	19	VAL	0	-0.070	-0.045	10.500	-0.055	-0.055	0.000	0.000	0.000	0.000
19	D	20	ALA	0	0.060	0.050	8.385	0.025	0.025	0.000	0.000	0.000	0.000
20	D	21	LEU	0	-0.043	-0.019	7.566	-0.039	-0.039	0.000	0.000	0.000	0.000
21	D	22	VAL	0	0.032	0.003	6.838	-0.102	-0.102	0.000	0.000	0.000	0.000
22	D	23	ASN	0	-0.009	-0.017	7.081	0.062	0.062	0.000	0.000	0.000	0.000
23	D	24	PHE	0	0.023	0.006	8.909	-0.037	-0.037	0.000	0.000	0.000	0.000
24	D	25	TYR	0	-0.064	-0.051	8.583	-0.022	-0.022	0.000	0.000	0.000	0.000
25	D	26	ALA	0	0.064	0.035	12.051	0.006	0.006	0.000	0.000	0.000	0.000
26	D	27	ASP	-1	-0.752	-0.897	11.087	-0.414	-0.414	0.000	0.000	0.000	0.000
27	D	28	TRP	0	-0.111	-0.064	14.210	0.013	0.013	0.000	0.000	0.000	0.000
28	D	29	CYS	0	-0.079	-0.010	16.287	0.023	0.023	0.000	0.000	0.000	0.000
29	D	30	ARG	1	0.933	0.953	15.790	0.143	0.143	0.000	0.000	0.000	0.000
30	D	31	PHE	0	0.017	-0.022	16.119	-0.006	-0.006	0.000	0.000	0.000	0.000
31	D	32	SER	0	0.012	-0.006	12.013	0.004	0.004	0.000	0.000	0.000	0.000
32	D	33	GLN	0	0.016	0.026	11.311	-0.007	-0.007	0.000	0.000	0.000	0.000
33	D	34	MET	0	-0.057	-0.041	12.259	-0.010	-0.010	0.000	0.000	0.000	0.000
34	D	35	LEU	0	-0.002	0.008	8.716	0.015	0.015	0.000	0.000	0.000	0.000
35	D	36	HIS	0	-0.014	0.006	6.843	-0.055	-0.055	0.000	0.000	0.000	0.000
36	D	37	PRO	0	0.020	0.014	6.538	-0.060	-0.060	0.000	0.000	0.000	0.000
37	D	38	ILE	0	0.014	0.010	7.997	0.011	0.011	0.000	0.000	0.000	0.000
38	D	39	PHE	0	-0.033	-0.024	3.761	-0.383	-0.021	0.008	-0.061	-0.308	0.000
39	D	40	GLU	-1	-0.890	-0.961	2.275	-2.357	-1.625	1.191	-0.458	-1.465	0.000
40	D	41	GLU	-1	-0.926	-0.957	4.097	-0.039	0.161	0.000	-0.023	-0.176	0.000
41	D	42	ALA	0	-0.042	-0.045	7.145	0.115	0.115	0.000	0.000	0.000	0.000
42	D	43	SER	-1	-0.678	-0.821	2.626	-7.115	-2.954	1.962	-2.961	-3.162	-0.035
43	D	44	ASP	-1	-0.964	-0.976	4.640	1.378	1.604	-0.001	-0.019	-0.206	0.000
44	D	45	VAL	0	-0.061	-0.011	5.755	0.084	0.084	0.000	0.000	0.000	0.000
45	D	46	ILE	0	0.018	0.007	6.482	0.066	0.066	0.000	0.000	0.000	0.000
46	D	47	LYS	1	0.745	0.845	2.161	-2.205	-3.355	5.447	-1.186	-3.112	0.011
47	D	48	GLU	-1	-1.025	-1.009	5.951	0.620	0.620	0.000	0.000	0.000	0.000
48	D	49	GLU	-1	-0.808	-0.882	9.085	0.103	0.103	0.000	0.000	0.000	0.000
49	D	50	PHE	0	-0.042	-0.001	9.638	-0.033	-0.033	0.000	0.000	0.000	0.000
50	D	51	PRO	0	-0.023	-0.015	8.812	-0.055	-0.055	0.000	0.000	0.000	0.000
51	D	52	ASN	0	0.008	-0.028	8.647	0.222	0.222	0.000	0.000	0.000	0.000
52	D	53	GLU	-1	-0.977	-0.959	9.897	0.429	0.429	0.000	0.000	0.000	0.000
53	D	54	ASN	0	-0.032	-0.046	8.458	0.293	0.293	0.000	0.000	0.000	0.000
54	D	55	GLN	0	-0.044	-0.008	9.502	-0.112	-0.112	0.000	0.000	0.000	0.000
55	D	56	VAL	0	-0.029	-0.008	6.437	-0.101	-0.101	0.000	0.000	0.000	0.000
56	D	57	VAL	0	0.020	0.019	4.504	0.086	0.227	-0.001	-0.010	-0.129	0.000
57	D	58	PHE	0	-0.010	0.005	2.765	-0.957	-0.039	0.167	-0.237	-0.849	0.000
58	D	59	ALA	0	0.037	0.016	2.539	-3.671	-1.196	2.002	-1.824	-2.653	-0.027
59	D	60	ARG	1	0.822	0.913	4.005	0.580	0.795	-0.001	-0.004	-0.211	0.000
60	D	61	VAL	0	0.046	0.012	6.469	-0.042	-0.042	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.718	-0.835	10.019	-0.327	-0.327	0.000	0.000	0.000	0.000
62	D	63	CYS	0	-0.069	-0.037	12.315	0.045	0.045	0.000	0.000	0.000	0.000
63	D	64	ASP	-1	-0.831	-0.895	15.372	-0.190	-0.190	0.000	0.000	0.000	0.000
64	D	65	GLN	0	-0.114	-0.077	14.227	0.017	0.017	0.000	0.000	0.000	0.000
65	D	66	HIS	0	0.087	0.055	12.079	0.015	0.015	0.000	0.000	0.000	0.000
66	D	67	SER	0	-0.026	-0.018	16.405	0.016	0.016	0.000	0.000	0.000	0.000
67	D	68	ASP	-1	-0.829	-0.894	18.560	-0.129	-0.129	0.000	0.000	0.000	0.000
68	D	69	ILE	0	0.045	0.015	13.854	0.019	0.019	0.000	0.000	0.000	0.000
69	D	70	ALA	0	-0.004	0.006	17.257	0.012	0.012	0.000	0.000	0.000	0.000
70	D	71	GLN	0	-0.057	-0.041	18.303	0.012	0.012	0.000	0.000	0.000	0.000
71	D	72	ARG	1	0.856	0.923	17.751	0.110	0.110	0.000	0.000	0.000	0.000
72	D	73	TYR	0	0.044	0.015	16.384	0.008	0.008	0.000	0.000	0.000	0.000
73	D	74	ARG	1	0.806	0.906	19.356	0.058	0.058	0.000	0.000	0.000	0.000
74	D	75	ILE	0	0.039	0.030	15.733	0.004	0.004	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.053	-0.030	19.165	0.003	0.003	0.000	0.000	0.000	0.000
76	D	77	LYS	1	0.845	0.911	18.692	0.082	0.082	0.000	0.000	0.000	0.000
77	D	78	TYR	0	0.033	0.048	15.641	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	79	PRO	0	-0.026	-0.020	12.265	0.013	0.013	0.000	0.000	0.000	0.000
79	D	80	THR	0	-0.042	-0.060	13.498	0.020	0.020	0.000	0.000	0.000	0.000
80	D	81	LEU	0	-0.029	0.014	9.127	-0.013	-0.013	0.000	0.000	0.000	0.000
81	D	82	LYN	0	-0.028	-0.029	11.681	0.029	0.029	0.000	0.000	0.000	0.000
82	D	83	LEU	0	0.035	0.028	11.610	-0.019	-0.019	0.000	0.000	0.000	0.000
83	D	84	PHE	0	-0.041	-0.025	12.632	-0.013	-0.013	0.000	0.000	0.000	0.000
84	D	85	ARG	1	0.879	0.942	13.264	-0.063	-0.063	0.000	0.000	0.000	0.000
85	D	86	ASN	0	-0.040	-0.028	14.800	-0.030	-0.030	0.000	0.000	0.000	0.000
86	D	87	GLY	0	0.058	0.052	15.079	-0.011	-0.011	0.000	0.000	0.000	0.000
87	D	88	MET	0	-0.062	-0.036	16.652	-0.026	-0.026	0.000	0.000	0.000	0.000
88	D	89	MET	0	-0.020	-0.001	17.152	0.003	0.003	0.000	0.000	0.000	0.000
89	D	90	MET	0	0.047	0.044	16.931	0.004	0.004	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.837	0.901	19.264	0.005	0.005	0.000	0.000	0.000	0.000
91	D	92	ARG	0	0.067	0.052	19.426	-0.016	-0.016	0.000	0.000	0.000	0.000
92	D	93	GLU	-1	-0.762	-0.865	16.562	-0.079	-0.079	0.000	0.000	0.000	0.000
93	D	94	TYR	0	-0.008	-0.008	14.207	0.013	0.013	0.000	0.000	0.000	0.000
94	D	95	ARG	1	0.793	0.879	16.322	0.039	0.039	0.000	0.000	0.000	0.000
95	D	96	GLY	0	0.026	0.026	17.559	0.006	0.006	0.000	0.000	0.000	0.000
96	D	97	GLN	0	-0.003	-0.004	17.047	-0.023	-0.023	0.000	0.000	0.000	0.000
97	D	98	ARG	1	0.977	0.990	13.280	0.155	0.155	0.000	0.000	0.000	0.000
98	D	99	SER	0	-0.019	-0.011	13.754	0.005	0.005	0.000	0.000	0.000	0.000
99	D	100	VAL	0	0.099	0.047	10.116	-0.004	-0.004	0.000	0.000	0.000	0.000
100	D	101	LYS	1	0.889	0.939	12.085	0.005	0.005	0.000	0.000	0.000	0.000
101	D	102	ALA	0	-0.035	-0.014	15.055	0.011	0.011	0.000	0.000	0.000	0.000
102	D	103	LEU	0	-0.001	0.002	8.892	0.008	0.008	0.000	0.000	0.000	0.000
103	D	104	ALA	0	0.072	0.041	11.117	0.007	0.007	0.000	0.000	0.000	0.000
104	D	105	ASP	-1	-0.819	-0.910	12.081	0.052	0.052	0.000	0.000	0.000	0.000
105	D	106	TYR	0	-0.050	-0.021	12.838	0.014	0.014	0.000	0.000	0.000	0.000
106	D	107	ILE	0	0.026	0.004	8.811	0.005	0.005	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.779	0.857	12.708	-0.070	-0.070	0.000	0.000	0.000	0.000
108	D	109	GLN	0	-0.037	-0.014	14.753	0.006	0.006	0.000	0.000	0.000	0.000
109	D	110	GLN	0	-0.025	-0.009	14.422	0.009	0.009	0.000	0.000	0.000	0.000
110	D	111	LYN	0	0.010	0.015	13.139	0.002	0.002	0.000	0.000	0.000	0.000
111	D	112	SER	0	-0.046	-0.033	16.914	0.005	0.005	0.000	0.000	0.000	0.000
112	D	113	ASP	-1	-0.918	-0.946	20.622	0.082	0.082	0.000	0.000	0.000	0.000
113	D	114	PRO	0	-0.044	-0.018	21.594	0.003	0.003	0.000	0.000	0.000	0.000
114	D	115	ILE	0	-0.071	-0.032	24.108	-0.009	-0.009	0.000	0.000	0.000	0.000
115	D	116	GLN	0	0.025	0.004	27.514	0.000	0.000	0.000	0.000	0.000	0.000
116	D	117	GLU	-1	-0.823	-0.875	30.398	0.055	0.055	0.000	0.000	0.000	0.000
117	D	118	ILE	0	-0.047	-0.024	32.549	-0.002	-0.002	0.000	0.000	0.000	0.000
118	D	119	ARG	1	0.743	0.844	33.372	-0.049	-0.049	0.000	0.000	0.000	0.000
119	D	120	ASP	-1	-0.898	-0.959	39.307	0.029	0.029	0.000	0.000	0.000	0.000
120	D	121	LEU	0	0.017	0.032	40.621	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	122	ALA	0	-0.025	-0.024	42.889	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.782	-0.897	37.598	0.032	0.032	0.000	0.000	0.000	0.000
123	D	124	ILE	0	0.003	0.001	40.266	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	125	THR	0	-0.046	-0.025	41.698	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	126	THR	0	-0.104	-0.064	41.834	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	127	LEU	0	0.014	0.016	36.344	0.000	0.000	0.000	0.000	0.000	0.000
127	D	128	ASP	-1	-0.759	-0.862	38.020	0.012	0.012	0.000	0.000	0.000	0.000
128	D	129	ARG	1	0.872	0.933	38.017	-0.011	-0.011	0.000	0.000	0.000	0.000
129	D	130	SER	0	-0.037	-0.037	37.057	0.001	0.001	0.000	0.000	0.000	0.000
130	D	131	LYS	1	0.848	0.932	33.734	-0.018	-0.018	0.000	0.000	0.000	0.000
131	D	132	ARG	1	0.793	0.879	32.623	-0.015	-0.015	0.000	0.000	0.000	0.000
132	D	133	ASN	0	0.000	0.003	32.957	0.000	0.000	0.000	0.000	0.000	0.000
133	D	134	ILE	0	0.039	0.030	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	135	ILE	0	0.013	0.009	32.716	0.003	0.003	0.000	0.000	0.000	0.000
135	D	136	GLY	0	0.041	0.012	33.663	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	137	TYR	0	-0.040	-0.017	34.641	0.002	0.002	0.000	0.000	0.000	0.000
137	D	138	PHE	0	0.048	0.009	32.825	0.000	0.000	0.000	0.000	0.000	0.000
138	D	139	GLU	-1	-0.829	-0.903	36.186	0.045	0.045	0.000	0.000	0.000	0.000
139	D	140	GLN	0	-0.010	-0.003	32.909	0.004	0.004	0.000	0.000	0.000	0.000
140	D	141	LYS	1	0.909	0.961	30.493	-0.057	-0.057	0.000	0.000	0.000	0.000
141	D	142	ASP	-1	-0.836	-0.898	28.596	0.100	0.100	0.000	0.000	0.000	0.000
142	D	143	SER	0	-0.103	-0.059	29.338	0.004	0.004	0.000	0.000	0.000	0.000
143	D	144	ASP	-1	-0.817	-0.923	28.983	0.086	0.086	0.000	0.000	0.000	0.000
144	D	145	ASN	0	-0.039	-0.038	29.250	0.004	0.004	0.000	0.000	0.000	0.000
145	D	146	TYR	0	-0.008	0.008	27.390	-0.004	-0.004	0.000	0.000	0.000	0.000
146	D	147	ARG	1	0.890	0.934	24.601	-0.099	-0.099	0.000	0.000	0.000	0.000
147	D	148	VAL	0	-0.067	-0.027	25.054	0.002	0.002	0.000	0.000	0.000	0.000
148	D	149	PHE	0	-0.012	-0.010	26.638	-0.004	-0.004	0.000	0.000	0.000	0.000
149	D	150	GLU	-1	-0.849	-0.934	22.996	0.100	0.100	0.000	0.000	0.000	0.000
150	D	151	ARG	1	0.890	0.951	21.277	-0.063	-0.063	0.000	0.000	0.000	0.000
151	D	152	VAL	0	-0.069	-0.047	22.441	-0.004	-0.004	0.000	0.000	0.000	0.000
152	D	153	ALA	0	0.027	0.008	24.710	-0.006	-0.006	0.000	0.000	0.000	0.000
153	D	154	ASN	0	-0.021	-0.032	19.079	-0.002	-0.002	0.000	0.000	0.000	0.000
154	D	155	ILE	0	-0.072	-0.023	19.936	-0.004	-0.004	0.000	0.000	0.000	0.000
155	D	156	LEU	0	-0.001	-0.008	21.546	-0.008	-0.008	0.000	0.000	0.000	0.000
156	D	157	HIS	0	0.008	0.003	19.888	0.004	0.004	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.970	-0.962	21.916	0.006	0.006	0.000	0.000	0.000	0.000
158	D	159	ASP	-1	-0.943	-0.966	25.009	0.007	0.007	0.000	0.000	0.000	0.000
159	D	160	CYS	0	-0.120	-0.058	27.820	0.000	0.000	0.000	0.000	0.000	0.000
160	D	161	ALA	0	0.027	0.018	28.186	0.003	0.003	0.000	0.000	0.000	0.000
161	D	162	PHE	0	0.058	0.022	27.042	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	163	LEU	0	-0.039	-0.023	29.918	0.001	0.001	0.000	0.000	0.000	0.000
163	D	164	SER	0	-0.015	-0.003	31.425	0.002	0.002	0.000	0.000	0.000	0.000
164	D	165	ALA	0	0.059	0.019	33.429	0.000	0.000	0.000	0.000	0.000	0.000
165	D	166	PHE	0	-0.105	-0.064	36.002	0.004	0.004	0.000	0.000	0.000	0.000
166	D	167	GLY	0	0.034	0.024	38.762	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	168	ASP	-1	-0.924	-0.957	41.534	0.031	0.031	0.000	0.000	0.000	0.000
168	D	169	VAL	0	-0.115	-0.084	40.799	-0.001	-0.001	0.000	0.000	0.000	0.000
169	D	178	ASP	-1	-0.835	-0.895	37.052	0.046	0.046	0.000	0.000	0.000	0.000
170	D	179	ASN	0	-0.047	-0.035	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	180	ILE	0	0.022	0.004	32.852	0.002	0.002	0.000	0.000	0.000	0.000
172	D	181	ILE	0	-0.044	-0.020	36.805	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	182	TYR	-1	-0.777	-0.884	35.425	0.015	0.015	0.000	0.000	0.000	0.000
174	D	183	LYS	1	0.855	0.908	37.582	-0.020	-0.020	0.000	0.000	0.000	0.000
175	D	184	PRO	0	0.051	0.039	38.627	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	185	PRO	0	-0.041	-0.008	38.861	0.001	0.001	0.000	0.000	0.000	0.000
177	D	186	GLY	0	0.009	0.005	40.434	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	187	HIS	0	-0.028	-0.027	43.422	0.001	0.001	0.000	0.000	0.000	0.000
179	D	188	SER	0	-0.088	-0.043	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	189	ALA	0	-0.007	0.002	44.341	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	190	PRO	0	-0.005	-0.005	45.078	0.001	0.001	0.000	0.000	0.000	0.000
182	D	191	ASP	-1	-0.738	-0.841	42.311	0.018	0.018	0.000	0.000	0.000	0.000
183	D	192	MET	0	-0.073	-0.031	40.239	0.000	0.000	0.000	0.000	0.000	0.000
184	D	193	VAL	0	0.027	0.005	40.121	0.001	0.001	0.000	0.000	0.000	0.000
185	D	194	TYR	0	-0.048	-0.042	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
186	D	195	LEU	0	-0.015	-0.021	39.050	0.001	0.001	0.000	0.000	0.000	0.000
187	D	196	GLY	0	0.023	0.009	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
188	D	197	ALA	0	-0.042	-0.009	36.064	0.002	0.002	0.000	0.000	0.000	0.000
189	D	198	MET	0	0.055	0.039	32.824	0.000	0.000	0.000	0.000	0.000	0.000
190	D	199	THR	0	0.022	0.009	31.486	0.001	0.001	0.000	0.000	0.000	0.000
191	D	200	ASN	0	0.000	-0.001	30.309	0.004	0.004	0.000	0.000	0.000	0.000
192	D	201	PHE	0	0.054	0.031	26.427	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	202	ASP	-1	-0.809	-0.915	26.869	0.039	0.039	0.000	0.000	0.000	0.000
194	D	203	VAL	0	-0.060	-0.022	29.611	-0.004	-0.004	0.000	0.000	0.000	0.000
195	D	204	THR	0	0.012	0.009	30.211	-0.002	-0.002	0.000	0.000	0.000	0.000
196	D	205	TYR	0	0.022	0.018	25.648	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	206	ASN	0	0.023	0.003	28.997	-0.004	-0.004	0.000	0.000	0.000	0.000
198	D	207	TRP	0	-0.022	-0.003	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
199	D	208	ILE	0	0.048	0.018	29.820	-0.002	-0.002	0.000	0.000	0.000	0.000
200	D	209	GLN	0	-0.003	-0.004	28.482	-0.004	-0.004	0.000	0.000	0.000	0.000
201	D	210	ASP	-1	-0.860	-0.913	30.388	0.008	0.008	0.000	0.000	0.000	0.000
202	D	211	LYS	1	0.748	0.876	33.971	-0.019	-0.019	0.000	0.000	0.000	0.000
203	D	212	CYS	0	-0.034	-0.005	30.050	0.002	0.002	0.000	0.000	0.000	0.000
204	D	213	VAL	0	-0.123	-0.053	30.143	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ILE)