FMO DATABASE

FMODB ID: 2LK4R

Calculation Name: 1HWG-B-Xray372

Preferred Name: Growth hormone receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1HWG

Chain ID: B

ChEMBL ID: CHEMBL1976

UniProt ID: P10912

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133569.864102
FMO2-HF: Nuclear repulsion	2052790.230961
FMO2-HF: Total energy	-80779.633141
FMO2-MP2: Total energy	-81012.892302

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(B:32:GLU)

Summations of interaction energy for fragment #1(B:32:GLU)

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.
73.597	78.772	9.872	-6.529	-8.516	0.03

Interaction energy analysis for fragmet #1(B:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.963

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	B	34	LYS	1	0.825	0.891	3.799	-41.368	-39.307	-0.009	-0.959	-1.093	0.006
4	B	35	PHE	0	0.009	-0.001	5.926	-2.616	-2.616	0.000	0.000	0.000	0.000
5	B	36	THR	0	-0.036	-0.016	9.618	-0.423	-0.423	0.000	0.000	0.000	0.000
6	B	37	LYS	1	0.903	0.943	12.111	-15.294	-15.294	0.000	0.000	0.000	0.000
7	B	38	CYS	0	-0.093	-0.035	14.621	0.251	0.251	0.000	0.000	0.000	0.000
8	B	39	ARG	1	0.811	0.874	17.675	-12.079	-12.079	0.000	0.000	0.000	0.000
9	B	40	SER	0	-0.013	-0.012	21.355	-0.047	-0.047	0.000	0.000	0.000	0.000
10	B	41	PRO	0	-0.039	-0.021	24.755	-0.177	-0.177	0.000	0.000	0.000	0.000
11	B	42	GLU	-1	-0.720	-0.884	27.260	10.459	10.459	0.000	0.000	0.000	0.000
12	B	43	ARG	1	0.873	0.932	28.628	-9.609	-9.609	0.000	0.000	0.000	0.000
13	B	44	GLU	-1	-0.961	-0.975	29.185	8.965	8.965	0.000	0.000	0.000	0.000
14	B	45	THR	0	-0.114	-0.064	26.528	0.224	0.224	0.000	0.000	0.000	0.000
15	B	46	PHE	0	0.014	-0.002	19.444	0.004	0.004	0.000	0.000	0.000	0.000
16	B	47	SER	0	0.020	0.024	19.567	0.112	0.112	0.000	0.000	0.000	0.000
17	B	49	HIS	0	0.032	0.017	14.054	0.318	0.318	0.000	0.000	0.000	0.000
18	B	50	TRP	0	-0.012	-0.006	8.553	0.149	0.149	0.000	0.000	0.000	0.000
19	B	51	THR	0	0.002	0.000	5.661	-1.275	-1.275	0.000	0.000	0.000	0.000
20	B	52	ASP	-1	-0.916	-0.960	6.751	29.358	29.358	0.000	0.000	0.000	0.000
21	B	53	GLU	-1	-0.993	-0.987	1.996	30.401	28.939	7.018	-2.386	-3.169	-0.017
22	B	63	PRO	0	-0.013	-0.010	9.806	0.992	0.992	0.000	0.000	0.000	0.000
23	B	64	ILE	0	0.059	0.023	6.403	3.001	3.001	0.000	0.000	0.000	0.000
24	B	65	GLN	0	-0.097	-0.044	9.116	-1.954	-1.954	0.000	0.000	0.000	0.000
25	B	66	LEU	0	-0.001	0.000	10.985	2.040	2.040	0.000	0.000	0.000	0.000
26	B	67	PHE	0	0.014	0.005	12.634	-2.097	-2.097	0.000	0.000	0.000	0.000
27	B	68	TYR	0	-0.021	-0.022	15.532	0.299	0.299	0.000	0.000	0.000	0.000
28	B	69	THR	0	-0.029	-0.025	18.240	-1.032	-1.032	0.000	0.000	0.000	0.000
29	B	70	ARG	1	0.958	0.979	21.138	-11.620	-11.620	0.000	0.000	0.000	0.000
30	B	71	ARG	1	0.898	0.965	23.903	-11.784	-11.784	0.000	0.000	0.000	0.000
31	B	72	ASN	0	-0.032	-0.038	26.581	-0.073	-0.073	0.000	0.000	0.000	0.000
32	B	73	THR	0	-0.003	-0.018	27.548	-0.552	-0.552	0.000	0.000	0.000	0.000
33	B	74	GLN	0	0.054	0.038	27.317	0.197	0.197	0.000	0.000	0.000	0.000
34	B	75	GLU	-1	-0.873	-0.914	26.892	11.839	11.839	0.000	0.000	0.000	0.000
35	B	76	TRP	0	0.023	-0.007	21.504	0.149	0.149	0.000	0.000	0.000	0.000
36	B	77	THR	0	-0.044	-0.015	20.874	0.488	0.488	0.000	0.000	0.000	0.000
37	B	78	GLN	0	0.024	-0.001	19.749	1.314	1.314	0.000	0.000	0.000	0.000
38	B	79	GLU	-1	-0.931	-0.947	21.252	13.218	13.218	0.000	0.000	0.000	0.000
39	B	80	TRP	0	-0.070	-0.042	15.717	0.080	0.080	0.000	0.000	0.000	0.000
40	B	81	LYS	1	0.872	0.945	19.807	-14.299	-14.299	0.000	0.000	0.000	0.000
41	B	82	GLU	-1	-0.784	-0.851	16.206	20.155	20.155	0.000	0.000	0.000	0.000
42	B	83	CYS	0	-0.068	-0.017	15.465	-1.261	-1.261	0.000	0.000	0.000	0.000
43	B	84	PRO	0	-0.049	-0.013	18.625	-0.230	-0.230	0.000	0.000	0.000	0.000
44	B	85	ASP	-1	-0.808	-0.884	20.573	12.667	12.667	0.000	0.000	0.000	0.000
45	B	86	TYR	0	0.008	-0.048	13.991	0.762	0.762	0.000	0.000	0.000	0.000
46	B	87	VAL	0	-0.022	0.010	17.671	0.372	0.372	0.000	0.000	0.000	0.000
47	B	88	SER	0	-0.009	-0.039	20.383	-0.233	-0.233	0.000	0.000	0.000	0.000
48	B	89	ALA	0	-0.098	-0.037	19.738	-0.432	-0.432	0.000	0.000	0.000	0.000
49	B	90	GLY	0	0.009	-0.001	19.482	0.254	0.254	0.000	0.000	0.000	0.000
50	B	91	GLU	-1	-0.959	-0.972	14.018	17.350	17.350	0.000	0.000	0.000	0.000
51	B	92	ASN	0	-0.018	-0.005	10.914	1.140	1.140	0.000	0.000	0.000	0.000
52	B	93	SER	0	0.031	0.009	13.294	0.342	0.342	0.000	0.000	0.000	0.000
53	B	95	TYR	0	-0.015	-0.019	17.480	-0.368	-0.368	0.000	0.000	0.000	0.000
54	B	96	PHE	0	0.000	-0.005	18.339	-0.085	-0.085	0.000	0.000	0.000	0.000
55	B	97	ASN	0	0.073	0.023	23.545	-0.463	-0.463	0.000	0.000	0.000	0.000
56	B	98	SER	0	0.124	0.041	27.195	0.215	0.215	0.000	0.000	0.000	0.000
57	B	99	SER	0	-0.038	-0.004	29.852	-0.141	-0.141	0.000	0.000	0.000	0.000
58	B	100	PHE	0	-0.062	-0.028	24.839	0.055	0.055	0.000	0.000	0.000	0.000
59	B	101	THR	0	-0.020	0.017	25.435	0.733	0.733	0.000	0.000	0.000	0.000
60	B	102	SER	0	-0.028	-0.004	26.902	-0.457	-0.457	0.000	0.000	0.000	0.000
61	B	103	ILE	0	-0.007	-0.006	27.242	0.425	0.425	0.000	0.000	0.000	0.000
62	B	104	TRP	0	-0.020	-0.020	28.676	-0.319	-0.319	0.000	0.000	0.000	0.000
63	B	105	ILE	0	-0.030	0.002	26.068	-0.084	-0.084	0.000	0.000	0.000	0.000
64	B	106	PRO	0	-0.024	-0.009	23.331	0.268	0.268	0.000	0.000	0.000	0.000
65	B	107	TYR	0	-0.003	-0.026	20.146	-0.335	-0.335	0.000	0.000	0.000	0.000
66	B	108	CYS	0	-0.066	-0.032	13.978	-0.232	-0.232	0.000	0.000	0.000	0.000
67	B	109	ILE	0	-0.031	-0.030	13.469	-0.544	-0.544	0.000	0.000	0.000	0.000
68	B	110	LYS	1	0.971	0.989	11.103	-22.296	-22.296	0.000	0.000	0.000	0.000
69	B	111	LEU	0	0.006	0.012	6.466	-2.090	-2.090	0.000	0.000	0.000	0.000
70	B	112	THR	0	-0.002	-0.013	7.475	3.046	3.046	0.000	0.000	0.000	0.000
71	B	113	SER	0	0.048	0.034	3.392	-11.612	-10.696	0.014	-0.440	-0.490	0.003
72	B	114	ASN	0	-0.008	-0.027	5.775	-0.226	-0.187	-0.001	0.000	-0.038	0.000
73	B	115	GLY	0	-0.007	-0.001	8.423	-0.672	-0.672	0.000	0.000	0.000	0.000
74	B	116	GLY	0	-0.018	-0.004	6.981	-2.944	-2.944	0.000	0.000	0.000	0.000
75	B	117	THR	0	-0.053	-0.030	6.343	3.550	3.550	0.000	0.000	0.000	0.000
76	B	118	VAL	0	0.045	0.039	2.564	-5.649	-2.121	2.851	-2.719	-3.659	0.038
77	B	119	ASP	-1	-0.810	-0.897	4.579	30.789	30.882	-0.001	-0.025	-0.067	0.000
78	B	120	GLU	-1	-0.954	-0.972	7.332	21.074	21.074	0.000	0.000	0.000	0.000
79	B	121	LYS	1	0.909	0.967	11.153	-18.849	-18.849	0.000	0.000	0.000	0.000
80	B	123	PHE	0	-0.033	-0.008	16.686	0.104	0.104	0.000	0.000	0.000	0.000
81	B	124	SER	0	0.033	0.007	20.523	-0.086	-0.086	0.000	0.000	0.000	0.000
82	B	125	VAL	0	0.011	-0.007	23.515	0.106	0.106	0.000	0.000	0.000	0.000
83	B	126	ASP	-1	-0.845	-0.938	24.730	10.886	10.886	0.000	0.000	0.000	0.000
84	B	127	GLU	-1	-0.873	-0.920	22.628	12.914	12.914	0.000	0.000	0.000	0.000
85	B	128	ILE	0	-0.056	-0.013	19.164	0.239	0.239	0.000	0.000	0.000	0.000
86	B	129	VAL	0	0.026	0.019	23.113	0.034	0.034	0.000	0.000	0.000	0.000
87	B	130	GLN	0	0.003	-0.002	22.790	0.380	0.380	0.000	0.000	0.000	0.000
88	B	131	PRO	0	-0.005	0.015	26.369	0.212	0.212	0.000	0.000	0.000	0.000
89	B	132	ASP	-1	-0.778	-0.858	27.894	10.874	10.874	0.000	0.000	0.000	0.000
90	B	133	PRO	0	0.021	0.011	29.338	-0.187	-0.187	0.000	0.000	0.000	0.000
91	B	134	PRO	0	-0.070	-0.034	32.061	-0.107	-0.107	0.000	0.000	0.000	0.000
92	B	135	ILE	0	0.017	-0.006	34.378	0.058	0.058	0.000	0.000	0.000	0.000
93	B	136	ALA	0	0.018	-0.007	37.704	-0.140	-0.140	0.000	0.000	0.000	0.000
94	B	137	LEU	0	0.027	0.028	37.358	-0.190	-0.190	0.000	0.000	0.000	0.000
95	B	138	ASN	0	-0.064	-0.044	41.096	-0.204	-0.204	0.000	0.000	0.000	0.000
96	B	139	TRP	0	0.043	0.005	44.630	0.011	0.011	0.000	0.000	0.000	0.000
97	B	140	THR	0	-0.014	0.007	47.200	-0.106	-0.106	0.000	0.000	0.000	0.000
98	B	141	LEU	0	0.015	0.007	51.001	0.056	0.056	0.000	0.000	0.000	0.000
99	B	142	LEU	0	-0.044	-0.020	51.975	-0.055	-0.055	0.000	0.000	0.000	0.000
100	B	143	ASN	0	-0.060	-0.043	54.880	-0.180	-0.180	0.000	0.000	0.000	0.000
101	B	144	VAL	0	0.045	0.011	55.750	0.096	0.096	0.000	0.000	0.000	0.000
102	B	145	SER	0	-0.020	0.013	57.942	-0.119	-0.119	0.000	0.000	0.000	0.000
103	B	146	LEU	0	0.048	0.003	59.857	0.000	0.000	0.000	0.000	0.000	0.000
104	B	147	THR	0	-0.046	-0.030	59.805	-0.020	-0.020	0.000	0.000	0.000	0.000
105	B	148	GLY	0	0.005	0.003	59.637	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	149	ILE	0	-0.028	-0.005	55.032	0.070	0.070	0.000	0.000	0.000	0.000
107	B	150	HIS	0	-0.004	0.000	53.293	0.170	0.170	0.000	0.000	0.000	0.000
108	B	151	ALA	0	0.038	0.012	53.064	-0.126	-0.126	0.000	0.000	0.000	0.000
109	B	152	ASP	-1	-0.820	-0.870	51.510	5.833	5.833	0.000	0.000	0.000	0.000
110	B	153	ILE	0	0.009	0.001	45.792	-0.079	-0.079	0.000	0.000	0.000	0.000
111	B	154	GLN	0	0.049	0.017	48.887	0.046	0.046	0.000	0.000	0.000	0.000
112	B	155	VAL	0	-0.007	-0.008	42.237	0.003	0.003	0.000	0.000	0.000	0.000
113	B	156	ARG	1	0.875	0.924	44.582	-6.718	-6.718	0.000	0.000	0.000	0.000
114	B	157	TRP	0	-0.031	-0.004	39.658	0.050	0.050	0.000	0.000	0.000	0.000
115	B	158	GLU	-1	-0.867	-0.913	40.345	6.919	6.919	0.000	0.000	0.000	0.000
116	B	159	ALA	0	0.047	0.040	37.664	0.179	0.179	0.000	0.000	0.000	0.000
117	B	160	PRO	0	0.051	0.027	33.051	-0.146	-0.146	0.000	0.000	0.000	0.000
118	B	161	ARG	1	0.825	0.884	35.193	-7.865	-7.865	0.000	0.000	0.000	0.000
119	B	162	ASN	0	-0.010	-0.010	30.097	-0.366	-0.366	0.000	0.000	0.000	0.000
120	B	163	ALA	0	0.042	0.036	33.996	0.122	0.122	0.000	0.000	0.000	0.000
121	B	164	ASP	-1	-0.784	-0.890	34.956	7.636	7.636	0.000	0.000	0.000	0.000
122	B	165	ILE	0	-0.011	-0.013	37.643	-0.038	-0.038	0.000	0.000	0.000	0.000
123	B	166	GLN	0	-0.018	-0.010	39.684	-0.084	-0.084	0.000	0.000	0.000	0.000
124	B	167	LYS	1	0.809	0.892	40.218	-7.907	-7.907	0.000	0.000	0.000	0.000
125	B	168	GLY	0	-0.001	0.002	41.092	0.036	0.036	0.000	0.000	0.000	0.000
126	B	169	TRP	0	-0.009	0.016	32.719	-0.069	-0.069	0.000	0.000	0.000	0.000
127	B	170	MET	0	-0.031	0.018	31.339	0.325	0.325	0.000	0.000	0.000	0.000
128	B	171	VAL	0	-0.022	-0.022	35.888	-0.280	-0.280	0.000	0.000	0.000	0.000
129	B	172	LEU	0	-0.013	-0.004	33.570	0.226	0.226	0.000	0.000	0.000	0.000
130	B	173	GLU	-1	-0.866	-0.912	35.322	8.244	8.244	0.000	0.000	0.000	0.000
131	B	174	TYR	0	-0.005	-0.027	35.553	0.310	0.310	0.000	0.000	0.000	0.000
132	B	175	GLU	-1	-0.742	-0.822	33.420	8.926	8.926	0.000	0.000	0.000	0.000
133	B	176	LEU	0	0.010	0.012	36.120	0.108	0.108	0.000	0.000	0.000	0.000
134	B	177	GLN	0	-0.011	-0.033	32.424	-0.017	-0.017	0.000	0.000	0.000	0.000
135	B	178	TYR	0	0.017	0.006	37.567	0.015	0.015	0.000	0.000	0.000	0.000
136	B	179	LYS	1	0.800	0.896	35.636	-7.870	-7.870	0.000	0.000	0.000	0.000
137	B	180	GLU	-1	-0.732	-0.850	40.519	6.458	6.458	0.000	0.000	0.000	0.000
138	B	181	VAL	0	0.020	0.016	39.462	0.174	0.174	0.000	0.000	0.000	0.000
139	B	182	ASN	0	-0.013	-0.002	39.349	0.170	0.170	0.000	0.000	0.000	0.000
140	B	183	GLU	-1	-0.793	-0.847	39.712	7.004	7.004	0.000	0.000	0.000	0.000
141	B	184	THR	0	0.009	-0.004	35.443	0.099	0.099	0.000	0.000	0.000	0.000
142	B	185	LYS	1	0.858	0.915	34.993	-7.021	-7.021	0.000	0.000	0.000	0.000
143	B	186	TRP	0	0.061	0.015	33.111	-0.184	-0.184	0.000	0.000	0.000	0.000
144	B	187	LYS	1	0.769	0.896	36.919	-6.933	-6.933	0.000	0.000	0.000	0.000
145	B	188	MET	0	0.010	-0.005	34.152	0.119	0.119	0.000	0.000	0.000	0.000
146	B	189	MET	0	-0.038	-0.012	38.396	-0.139	-0.139	0.000	0.000	0.000	0.000
147	B	190	ASP	-1	-0.909	-0.948	39.225	7.263	7.263	0.000	0.000	0.000	0.000
148	B	191	PRO	0	-0.024	-0.023	36.853	-0.066	-0.066	0.000	0.000	0.000	0.000
149	B	192	ILE	0	0.011	0.025	39.181	-0.195	-0.195	0.000	0.000	0.000	0.000
150	B	193	LEU	0	0.013	-0.013	40.009	0.174	0.174	0.000	0.000	0.000	0.000
151	B	194	THR	0	-0.038	-0.011	41.990	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	195	THR	0	0.006	-0.004	41.177	0.124	0.124	0.000	0.000	0.000	0.000
153	B	196	SER	0	-0.052	-0.031	43.363	-0.109	-0.109	0.000	0.000	0.000	0.000
154	B	197	VAL	0	0.010	0.001	43.169	0.026	0.026	0.000	0.000	0.000	0.000
155	B	198	PRO	0	0.033	0.040	46.356	0.028	0.028	0.000	0.000	0.000	0.000
156	B	199	VAL	0	0.000	0.008	43.740	0.062	0.062	0.000	0.000	0.000	0.000
157	B	200	TYR	0	-0.020	-0.027	46.987	-0.084	-0.084	0.000	0.000	0.000	0.000
158	B	201	SER	0	-0.077	-0.050	49.015	0.050	0.050	0.000	0.000	0.000	0.000
159	B	202	LEU	0	-0.001	0.019	45.946	0.061	0.061	0.000	0.000	0.000	0.000
160	B	203	LYS	1	0.945	0.959	49.404	-5.997	-5.997	0.000	0.000	0.000	0.000
161	B	204	VAL	0	0.002	-0.015	50.351	0.088	0.088	0.000	0.000	0.000	0.000
162	B	205	ASP	-1	-0.906	-0.947	51.664	5.827	5.827	0.000	0.000	0.000	0.000
163	B	206	LYS	1	0.768	0.880	46.719	-6.207	-6.207	0.000	0.000	0.000	0.000
164	B	207	GLU	-1	-0.846	-0.894	43.706	6.606	6.606	0.000	0.000	0.000	0.000
165	B	208	TYR	0	-0.090	-0.071	42.751	0.089	0.089	0.000	0.000	0.000	0.000
166	B	209	GLU	-1	-0.775	-0.869	36.892	7.919	7.919	0.000	0.000	0.000	0.000
167	B	210	VAL	0	-0.033	-0.031	39.016	0.015	0.015	0.000	0.000	0.000	0.000
168	B	211	ARG	1	0.934	0.980	29.841	-9.076	-9.076	0.000	0.000	0.000	0.000
169	B	212	VAL	0	0.005	-0.005	35.284	-0.108	-0.108	0.000	0.000	0.000	0.000
170	B	213	ARG	1	0.902	0.943	28.516	-9.559	-9.559	0.000	0.000	0.000	0.000
171	B	214	SER	0	0.034	0.011	32.314	-0.239	-0.239	0.000	0.000	0.000	0.000
172	B	215	LYS	1	0.860	0.923	30.471	-8.824	-8.824	0.000	0.000	0.000	0.000
173	B	216	GLN	0	0.042	0.032	30.841	-0.324	-0.324	0.000	0.000	0.000	0.000
174	B	217	ARG	1	0.936	0.960	32.524	-7.635	-7.635	0.000	0.000	0.000	0.000
175	B	218	ASN	0	-0.033	-0.015	33.255	0.027	0.027	0.000	0.000	0.000	0.000
176	B	219	SER	0	0.004	-0.012	28.531	0.172	0.172	0.000	0.000	0.000	0.000
177	B	220	GLY	0	0.025	0.023	25.753	-0.209	-0.209	0.000	0.000	0.000	0.000
178	B	221	ASN	0	-0.057	-0.034	25.239	0.030	0.030	0.000	0.000	0.000	0.000
179	B	222	TYR	0	-0.023	-0.028	27.035	-0.088	-0.088	0.000	0.000	0.000	0.000
180	B	223	GLY	0	-0.023	-0.015	26.450	0.426	0.426	0.000	0.000	0.000	0.000
181	B	224	GLU	-1	-0.936	-0.959	23.785	11.608	11.608	0.000	0.000	0.000	0.000
182	B	225	PHE	0	-0.059	-0.051	27.679	-0.314	-0.314	0.000	0.000	0.000	0.000
183	B	226	SER	0	-0.008	-0.006	30.500	0.117	0.117	0.000	0.000	0.000	0.000
184	B	227	GLU	-1	-0.924	-0.950	31.823	9.128	9.128	0.000	0.000	0.000	0.000
185	B	228	VAL	0	-0.057	-0.034	33.530	-0.155	-0.155	0.000	0.000	0.000	0.000
186	B	229	LEU	0	-0.023	0.003	36.094	-0.119	-0.119	0.000	0.000	0.000	0.000
187	B	230	TYR	0	0.005	-0.023	36.662	0.050	0.050	0.000	0.000	0.000	0.000
188	B	231	VAL	0	-0.052	-0.030	41.942	-0.105	-0.105	0.000	0.000	0.000	0.000
189	B	232	THR	0	0.017	-0.015	45.310	0.043	0.043	0.000	0.000	0.000	0.000
190	B	233	LEU	0	-0.063	-0.027	48.103	-0.057	-0.057	0.000	0.000	0.000	0.000
191	B	234	PRO	0	0.001	0.015	51.219	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:32:GLU)