FMO DATABASE

FMODB ID: MN7MZ

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	OptH
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	-2369910.758686
FMO2-HF: Nuclear repulsion	2285094.06709
FMO2-HF: Total energy	-84816.691596
FMO2-MP2: Total energy	-85061.32391

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.
-20.067	-11.633	14.754	-9.21	-13.976	-0.049

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 : -0.030 / q_NPA : -0.013

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	-0.091	-0.052	3.779	-1.672	0.605	-0.047	-1.118	-1.113	0.006
4	D	5	LEU	0	0.024	0.030	6.905	0.400	0.400	0.000	0.000	0.000	0.000
5	D	6	ASP	-1	-0.808	-0.898	9.939	0.349	0.349	0.000	0.000	0.000	0.000
6	D	7	THR	0	-0.046	-0.060	13.570	0.011	0.011	0.000	0.000	0.000	0.000
7	D	8	GLU	-1	-1.001	-0.970	15.948	0.288	0.288	0.000	0.000	0.000	0.000
8	D	9	ASN	0	-0.024	-0.030	12.037	0.009	0.009	0.000	0.000	0.000	0.000
9	D	10	ILE	0	-0.010	-0.013	12.650	0.070	0.070	0.000	0.000	0.000	0.000
10	D	11	ASP	-1	-0.884	-0.951	13.409	0.275	0.275	0.000	0.000	0.000	0.000
11	D	12	GLU	-1	-0.952	-0.952	12.865	0.715	0.715	0.000	0.000	0.000	0.000
12	D	13	ILE	0	-0.038	-0.028	7.813	0.045	0.045	0.000	0.000	0.000	0.000
13	D	14	LEU	0	-0.034	0.009	11.278	-0.051	-0.051	0.000	0.000	0.000	0.000
14	D	15	ASN	0	-0.045	-0.059	12.765	-0.106	-0.106	0.000	0.000	0.000	0.000
15	D	16	ASN	0	-0.028	-0.006	12.295	-0.002	-0.002	0.000	0.000	0.000	0.000
16	D	17	ALA	0	0.032	0.028	10.586	0.005	0.005	0.000	0.000	0.000	0.000
17	D	18	ASP	-1	-0.846	-0.914	12.374	0.223	0.223	0.000	0.000	0.000	0.000
18	D	19	VAL	0	-0.109	-0.048	10.931	-0.088	-0.088	0.000	0.000	0.000	0.000
19	D	20	ALA	0	0.078	0.038	9.426	0.003	0.003	0.000	0.000	0.000	0.000
20	D	21	LEU	0	-0.031	-0.011	7.273	-0.019	-0.019	0.000	0.000	0.000	0.000
21	D	22	VAL	0	0.026	0.007	7.129	-0.217	-0.217	0.000	0.000	0.000	0.000
22	D	23	ASN	0	-0.006	-0.030	6.971	0.145	0.145	0.000	0.000	0.000	0.000
23	D	24	PHE	0	0.001	-0.002	8.877	0.002	0.002	0.000	0.000	0.000	0.000
24	D	25	TYR	0	-0.115	-0.120	8.891	-0.084	-0.084	0.000	0.000	0.000	0.000
25	D	26	ALA	0	0.072	0.019	12.025	0.066	0.066	0.000	0.000	0.000	0.000
26	D	27	ASP	-1	-0.784	-0.862	12.377	-0.608	-0.608	0.000	0.000	0.000	0.000
27	D	28	TRP	0	-0.059	-0.025	14.762	-0.015	-0.015	0.000	0.000	0.000	0.000
28	D	29	CYS	0	-0.075	-0.011	16.435	0.019	0.019	0.000	0.000	0.000	0.000
29	D	30	ARG	1	0.994	0.985	16.046	0.323	0.323	0.000	0.000	0.000	0.000
30	D	31	PHE	0	-0.005	-0.029	16.180	-0.040	-0.040	0.000	0.000	0.000	0.000
31	D	32	SER	0	-0.070	-0.099	12.181	-0.040	-0.040	0.000	0.000	0.000	0.000
32	D	33	GLN	0	0.074	0.028	11.417	-0.089	-0.089	0.000	0.000	0.000	0.000
33	D	34	MET	0	-0.071	-0.036	12.066	-0.051	-0.051	0.000	0.000	0.000	0.000
34	D	35	LEU	0	-0.029	0.021	9.154	0.003	0.003	0.000	0.000	0.000	0.000
35	D	36	HIS	0	0.038	0.027	6.978	-0.173	-0.173	0.000	0.000	0.000	0.000
36	D	37	PRO	0	0.025	0.010	6.223	-0.357	-0.357	0.000	0.000	0.000	0.000
37	D	38	ILE	0	0.013	0.022	7.762	-0.063	-0.063	0.000	0.000	0.000	0.000
38	D	39	PHE	0	-0.064	-0.024	3.945	-0.259	0.026	0.002	-0.040	-0.247	0.000
39	D	40	GLU	-1	-0.861	-0.951	2.826	-8.438	-5.630	0.853	-1.347	-2.313	-0.010
40	D	41	GLU	-1	-0.920	-0.941	3.623	-0.907	-0.731	0.003	0.040	-0.219	0.000
41	D	42	ALA	0	-0.040	-0.059	6.958	0.297	0.297	0.000	0.000	0.000	0.000
42	D	43	SER	-1	-0.731	-0.875	2.359	-12.837	-8.638	2.272	-3.098	-3.373	-0.037
43	D	44	ASP	-1	-0.940	-1.055	3.633	-2.249	-1.375	0.014	-0.410	-0.478	-0.002
44	D	45	VAL	0	-0.103	-0.030	5.414	0.373	0.373	0.000	0.000	0.000	0.000
45	D	46	ILE	0	0.032	0.008	7.642	0.187	0.187	0.000	0.000	0.000	0.000
46	D	47	LYS	1	0.764	0.950	1.766	3.721	-0.334	9.552	-2.050	-3.447	0.007
47	D	48	GLU	-1	-1.007	-1.014	6.305	0.160	0.160	0.000	0.000	0.000	0.000
48	D	49	GLU	-1	-0.867	-0.919	8.624	-0.221	-0.221	0.000	0.000	0.000	0.000
49	D	50	PHE	0	-0.113	-0.029	10.173	0.054	0.054	0.000	0.000	0.000	0.000
50	D	51	PRO	0	-0.031	-0.019	8.869	0.004	0.004	0.000	0.000	0.000	0.000
51	D	52	ASN	0	0.011	-0.029	8.849	0.238	0.238	0.000	0.000	0.000	0.000
52	D	53	GLU	-1	-0.941	-0.957	10.494	0.683	0.683	0.000	0.000	0.000	0.000
53	D	54	ASN	0	-0.031	-0.013	8.865	0.095	0.095	0.000	0.000	0.000	0.000
54	D	55	GLN	0	0.055	0.038	9.836	-0.149	-0.149	0.000	0.000	0.000	0.000
55	D	56	VAL	0	-0.038	-0.015	6.905	-0.077	-0.077	0.000	0.000	0.000	0.000
56	D	57	VAL	0	-0.007	0.003	5.011	0.153	0.153	0.000	0.000	0.000	0.000
57	D	58	PHE	0	-0.059	-0.014	2.881	-0.252	0.544	0.088	-0.181	-0.702	0.000
58	D	59	ALA	0	0.070	0.042	2.415	-1.860	-0.965	2.018	-0.994	-1.919	-0.013
59	D	60	ARG	1	0.904	0.966	4.703	0.692	0.871	-0.001	-0.012	-0.165	0.000
60	D	61	VAL	0	0.057	0.015	6.523	0.230	0.230	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.744	-0.828	10.051	-0.411	-0.411	0.000	0.000	0.000	0.000
62	D	63	CYS	0	-0.058	-0.030	12.456	0.078	0.078	0.000	0.000	0.000	0.000
63	D	64	ASP	-1	-0.886	-0.933	15.527	-0.204	-0.204	0.000	0.000	0.000	0.000
64	D	65	GLN	0	-0.040	-0.036	15.129	0.018	0.018	0.000	0.000	0.000	0.000
65	D	66	HIS	0	0.035	0.020	13.297	0.013	0.013	0.000	0.000	0.000	0.000
66	D	67	SER	0	-0.033	0.011	16.786	0.010	0.010	0.000	0.000	0.000	0.000
67	D	68	ASP	-1	-0.850	-0.882	18.629	0.045	0.045	0.000	0.000	0.000	0.000
68	D	69	ILE	0	0.010	-0.040	14.466	0.004	0.004	0.000	0.000	0.000	0.000
69	D	70	ALA	0	0.012	-0.002	17.419	-0.017	-0.017	0.000	0.000	0.000	0.000
70	D	71	GLN	0	0.036	0.014	18.243	-0.013	-0.013	0.000	0.000	0.000	0.000
71	D	72	ARG	1	0.852	0.910	17.827	-0.064	-0.064	0.000	0.000	0.000	0.000
72	D	73	TYR	0	0.024	0.003	16.892	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	74	ARG	1	0.826	0.922	19.688	0.019	0.019	0.000	0.000	0.000	0.000
74	D	75	ILE	0	0.019	0.044	16.003	-0.014	-0.014	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.041	-0.021	19.220	0.005	0.005	0.000	0.000	0.000	0.000
76	D	77	LYS	1	0.898	0.942	18.820	0.188	0.188	0.000	0.000	0.000	0.000
77	D	78	TYR	0	0.058	0.042	15.323	-0.009	-0.009	0.000	0.000	0.000	0.000
78	D	79	PRO	0	-0.045	-0.033	12.393	0.016	0.016	0.000	0.000	0.000	0.000
79	D	80	THR	0	-0.035	-0.030	13.446	0.042	0.042	0.000	0.000	0.000	0.000
80	D	81	LEU	0	0.002	0.021	9.636	-0.012	-0.012	0.000	0.000	0.000	0.000
81	D	82	LYN	0	0.030	-0.009	11.890	0.058	0.058	0.000	0.000	0.000	0.000
82	D	83	LEU	0	0.030	0.037	11.927	-0.028	-0.028	0.000	0.000	0.000	0.000
83	D	84	PHE	0	-0.014	-0.017	13.014	0.008	0.008	0.000	0.000	0.000	0.000
84	D	85	ARG	1	0.915	0.944	14.158	0.048	0.048	0.000	0.000	0.000	0.000
85	D	86	ASN	0	-0.033	-0.024	15.631	-0.041	-0.041	0.000	0.000	0.000	0.000
86	D	87	GLY	0	0.022	0.025	15.825	0.005	0.005	0.000	0.000	0.000	0.000
87	D	88	MET	0	-0.060	-0.021	17.113	-0.021	-0.021	0.000	0.000	0.000	0.000
88	D	89	MET	0	-0.029	-0.016	17.617	-0.008	-0.008	0.000	0.000	0.000	0.000
89	D	90	MET	0	0.002	0.004	17.608	0.014	0.014	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.887	0.948	19.819	0.011	0.011	0.000	0.000	0.000	0.000
91	D	92	ARG	0	0.039	0.051	19.442	-0.036	-0.036	0.000	0.000	0.000	0.000
92	D	93	GLU	-1	-0.930	-0.969	16.666	-0.186	-0.186	0.000	0.000	0.000	0.000
93	D	94	TYR	0	-0.045	-0.057	13.249	0.018	0.018	0.000	0.000	0.000	0.000
94	D	95	ARG	1	0.876	0.913	16.287	0.172	0.172	0.000	0.000	0.000	0.000
95	D	96	GLY	0	-0.022	-0.002	18.114	0.016	0.016	0.000	0.000	0.000	0.000
96	D	97	GLN	0	-0.012	-0.007	17.063	-0.045	-0.045	0.000	0.000	0.000	0.000
97	D	98	ARG	1	1.013	1.041	12.502	0.486	0.486	0.000	0.000	0.000	0.000
98	D	99	SER	0	-0.012	-0.027	12.882	0.043	0.043	0.000	0.000	0.000	0.000
99	D	100	VAL	0	0.121	0.064	9.671	0.019	0.019	0.000	0.000	0.000	0.000
100	D	101	LYS	1	0.958	0.981	11.682	0.369	0.369	0.000	0.000	0.000	0.000
101	D	102	ALA	0	-0.028	-0.004	14.882	0.031	0.031	0.000	0.000	0.000	0.000
102	D	103	LEU	0	0.010	-0.002	8.776	0.053	0.053	0.000	0.000	0.000	0.000
103	D	104	ALA	0	0.070	0.051	11.156	0.033	0.033	0.000	0.000	0.000	0.000
104	D	105	ASP	-1	-0.948	-0.985	12.042	-0.264	-0.264	0.000	0.000	0.000	0.000
105	D	106	TYR	0	-0.035	-0.023	13.142	0.051	0.051	0.000	0.000	0.000	0.000
106	D	107	ILE	0	0.019	0.001	8.831	0.042	0.042	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.933	0.966	12.762	0.349	0.349	0.000	0.000	0.000	0.000
108	D	109	GLN	0	-0.073	-0.019	14.641	0.038	0.038	0.000	0.000	0.000	0.000
109	D	110	GLN	0	-0.063	-0.042	14.749	0.057	0.057	0.000	0.000	0.000	0.000
110	D	111	LYN	0	0.019	0.017	13.653	0.025	0.025	0.000	0.000	0.000	0.000
111	D	112	SER	0	-0.072	-0.027	17.345	0.014	0.014	0.000	0.000	0.000	0.000
112	D	113	ASP	-1	-0.887	-0.940	21.018	0.011	0.011	0.000	0.000	0.000	0.000
113	D	114	PRO	0	-0.015	-0.011	22.156	0.010	0.010	0.000	0.000	0.000	0.000
114	D	115	ILE	0	-0.131	-0.040	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	116	GLN	0	0.023	0.002	28.099	-0.004	-0.004	0.000	0.000	0.000	0.000
116	D	117	GLU	-1	-0.873	-0.918	31.158	0.014	0.014	0.000	0.000	0.000	0.000
117	D	118	ILE	0	-0.078	-0.033	33.018	-0.005	-0.005	0.000	0.000	0.000	0.000
118	D	119	ARG	1	0.854	0.925	34.254	0.003	0.003	0.000	0.000	0.000	0.000
119	D	120	ASP	-1	-0.904	-0.967	39.509	0.002	0.002	0.000	0.000	0.000	0.000
120	D	121	LEU	0	-0.006	0.015	41.102	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	122	ALA	0	0.007	-0.002	42.914	0.000	0.000	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.813	-0.931	38.276	-0.009	-0.009	0.000	0.000	0.000	0.000
123	D	124	ILE	0	0.003	0.008	41.120	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	125	THR	0	-0.027	-0.025	42.273	0.000	0.000	0.000	0.000	0.000	0.000
125	D	126	THR	0	-0.099	-0.048	41.988	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	127	LEU	0	0.000	0.013	36.949	-0.004	-0.004	0.000	0.000	0.000	0.000
127	D	128	ASP	-1	-0.852	-0.922	38.661	-0.024	-0.024	0.000	0.000	0.000	0.000
128	D	129	ARG	1	0.910	0.943	37.928	0.044	0.044	0.000	0.000	0.000	0.000
129	D	130	SER	0	-0.076	-0.048	37.925	-0.005	-0.005	0.000	0.000	0.000	0.000
130	D	131	LYS	1	0.919	0.969	34.811	0.042	0.042	0.000	0.000	0.000	0.000
131	D	132	ARG	1	0.770	1.070	33.711	0.025	0.025	0.000	0.000	0.000	0.000
132	D	133	ASN	0	0.006	0.016	33.832	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	134	ILE	0	0.025	0.024	32.431	0.004	0.004	0.000	0.000	0.000	0.000
134	D	135	ILE	0	-0.013	-0.001	33.536	0.000	0.000	0.000	0.000	0.000	0.000
135	D	136	GLY	0	0.026	0.010	34.196	0.003	0.003	0.000	0.000	0.000	0.000
136	D	137	TYR	0	-0.022	-0.017	35.171	-0.004	-0.004	0.000	0.000	0.000	0.000
137	D	138	PHE	0	0.031	-0.012	33.088	0.005	0.005	0.000	0.000	0.000	0.000
138	D	139	GLU	-1	-0.836	-0.889	36.983	0.034	0.034	0.000	0.000	0.000	0.000
139	D	140	GLN	0	-0.026	-0.012	33.475	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	141	LYS	1	0.957	0.971	30.830	-0.034	-0.034	0.000	0.000	0.000	0.000
141	D	142	ASP	-1	-0.842	-0.915	29.319	0.095	0.095	0.000	0.000	0.000	0.000
142	D	143	SER	0	-0.148	-0.070	30.346	0.013	0.013	0.000	0.000	0.000	0.000
143	D	144	ASP	-1	-0.847	-0.948	30.104	0.120	0.120	0.000	0.000	0.000	0.000
144	D	145	ASN	0	0.003	-0.017	30.349	0.006	0.006	0.000	0.000	0.000	0.000
145	D	146	TYR	0	0.044	0.025	27.544	-0.007	-0.007	0.000	0.000	0.000	0.000
146	D	147	ARG	1	0.947	0.987	25.441	-0.128	-0.128	0.000	0.000	0.000	0.000
147	D	148	VAL	0	-0.070	-0.021	25.665	0.007	0.007	0.000	0.000	0.000	0.000
148	D	149	PHE	0	-0.057	-0.041	27.562	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	150	GLU	-1	-0.881	-0.951	23.532	0.073	0.073	0.000	0.000	0.000	0.000
150	D	151	ARG	1	0.948	1.002	21.995	-0.098	-0.098	0.000	0.000	0.000	0.000
151	D	152	VAL	0	-0.066	-0.064	23.068	-0.007	-0.007	0.000	0.000	0.000	0.000
152	D	153	ALA	0	0.023	0.017	25.367	-0.011	-0.011	0.000	0.000	0.000	0.000
153	D	154	ASN	0	0.028	0.011	19.994	-0.031	-0.031	0.000	0.000	0.000	0.000
154	D	155	ILE	0	-0.090	-0.035	21.385	-0.017	-0.017	0.000	0.000	0.000	0.000
155	D	156	LEU	0	0.025	0.000	22.404	-0.011	-0.011	0.000	0.000	0.000	0.000
156	D	157	HIS	0	-0.029	-0.001	20.811	-0.006	-0.006	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.974	-0.985	22.560	-0.109	-0.109	0.000	0.000	0.000	0.000
158	D	159	ASP	-1	-0.948	-0.964	25.638	-0.048	-0.048	0.000	0.000	0.000	0.000
159	D	160	CYS	0	-0.098	-0.046	28.679	0.005	0.005	0.000	0.000	0.000	0.000
160	D	161	ALA	0	-0.026	-0.003	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	162	PHE	0	0.060	0.023	27.897	0.007	0.007	0.000	0.000	0.000	0.000
162	D	163	LEU	0	-0.034	-0.021	30.607	-0.004	-0.004	0.000	0.000	0.000	0.000
163	D	164	SER	0	-0.024	-0.007	31.215	0.005	0.005	0.000	0.000	0.000	0.000
164	D	165	ALA	0	0.080	0.028	33.767	-0.004	-0.004	0.000	0.000	0.000	0.000
165	D	166	PHE	0	-0.102	-0.070	36.440	0.005	0.005	0.000	0.000	0.000	0.000
166	D	167	GLY	0	0.022	0.018	39.088	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	168	ASP	-1	-0.900	-0.930	41.976	0.017	0.017	0.000	0.000	0.000	0.000
168	D	169	VAL	0	-0.068	-0.030	41.765	0.001	0.001	0.000	0.000	0.000	0.000
169	D	178	ASP	-1	-0.987	-1.004	36.861	0.053	0.053	0.000	0.000	0.000	0.000
170	D	179	ASN	0	0.005	-0.025	38.701	0.002	0.002	0.000	0.000	0.000	0.000
171	D	180	ILE	0	0.035	0.016	34.123	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	181	ILE	0	-0.041	-0.015	37.349	0.000	0.000	0.000	0.000	0.000	0.000
173	D	182	TYR	-1	-0.790	-0.926	37.207	-0.013	-0.013	0.000	0.000	0.000	0.000
174	D	183	LYS	1	0.978	1.025	38.447	0.005	0.005	0.000	0.000	0.000	0.000
175	D	184	PRO	0	0.130	-0.106	38.799	-0.004	-0.004	0.000	0.000	0.000	0.000
176	D	185	PRO	0	-0.101	-0.054	39.128	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	186	GLY	0	-0.078	-0.055	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	187	HIS	0	0.004	-0.008	43.748	0.001	0.001	0.000	0.000	0.000	0.000
179	D	188	SER	0	-0.092	-0.024	46.554	0.002	0.002	0.000	0.000	0.000	0.000
180	D	189	ALA	0	0.010	0.006	44.632	0.002	0.002	0.000	0.000	0.000	0.000
181	D	190	PRO	0	0.015	-0.003	45.853	0.000	0.000	0.000	0.000	0.000	0.000
182	D	191	ASP	-1	-0.739	-0.886	42.906	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	192	MET	0	-0.101	-0.040	41.364	0.002	0.002	0.000	0.000	0.000	0.000
184	D	193	VAL	0	0.054	0.017	41.257	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	194	TYR	0	-0.032	-0.027	36.061	0.000	0.000	0.000	0.000	0.000	0.000
186	D	195	LEU	0	-0.020	-0.005	39.953	0.002	0.002	0.000	0.000	0.000	0.000
187	D	196	GLY	0	0.029	-0.005	39.090	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	197	ALA	0	-0.055	-0.017	36.766	0.001	0.001	0.000	0.000	0.000	0.000
189	D	198	MET	0	0.016	0.013	33.732	0.001	0.001	0.000	0.000	0.000	0.000
190	D	199	THR	0	0.026	0.020	32.133	0.000	0.000	0.000	0.000	0.000	0.000
191	D	200	ASN	0	0.015	0.012	30.953	0.007	0.007	0.000	0.000	0.000	0.000
192	D	201	PHE	0	0.064	-0.001	27.703	-0.005	-0.005	0.000	0.000	0.000	0.000
193	D	202	ASP	-1	-0.866	-0.946	28.255	0.081	0.081	0.000	0.000	0.000	0.000
194	D	203	VAL	0	-0.064	-0.021	30.611	-0.009	-0.009	0.000	0.000	0.000	0.000
195	D	204	THR	0	-0.005	0.011	31.503	-0.007	-0.007	0.000	0.000	0.000	0.000
196	D	205	TYR	0	-0.013	0.005	26.463	-0.008	-0.008	0.000	0.000	0.000	0.000
197	D	206	ASN	0	0.038	-0.010	30.073	-0.014	-0.014	0.000	0.000	0.000	0.000
198	D	207	TRP	0	0.025	0.021	32.277	-0.005	-0.005	0.000	0.000	0.000	0.000
199	D	208	ILE	0	0.057	0.018	31.037	-0.005	-0.005	0.000	0.000	0.000	0.000
200	D	209	GLN	0	-0.019	-0.001	29.023	-0.013	-0.013	0.000	0.000	0.000	0.000
201	D	210	ASP	-1	-0.963	-0.980	31.059	-0.001	-0.001	0.000	0.000	0.000	0.000
202	D	211	LYS	1	0.784	0.914	34.526	-0.016	-0.016	0.000	0.000	0.000	0.000
203	D	212	CYS	0	-0.048	-0.010	30.893	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	213	VAL	0	-0.060	-0.010	30.346	-0.009	-0.009	0.000	0.000	0.000	0.000

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