FMO DATABASE

FMODB ID: 7MJYK

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	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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133103.893986
FMO2-HF: Nuclear repulsion	2052327.503604
FMO2-HF: Total energy	-80776.390382
FMO2-MP2: Total energy	-81009.760986

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.
174.053	178.092	9.075	-5.533	-7.578	0.017

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 : -0.952 / q_NPA : -0.986

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	0.840	0.916	3.838	-39.293	-37.410	-0.010	-0.859	-1.014	0.005
4	B	35	PHE	0	0.056	0.026	5.945	-1.992	-1.992	0.000	0.000	0.000	0.000
5	B	36	THR	0	-0.095	-0.045	9.623	-0.693	-0.693	0.000	0.000	0.000	0.000
6	B	37	LYS	1	0.837	0.903	12.151	-15.418	-15.418	0.000	0.000	0.000	0.000
7	B	38	CYS	-1	-0.755	-0.858	15.180	17.848	17.848	0.000	0.000	0.000	0.000
8	B	39	ARG	1	0.742	0.842	17.671	-12.255	-12.255	0.000	0.000	0.000	0.000
9	B	40	SER	0	-0.020	0.004	21.357	-0.141	-0.141	0.000	0.000	0.000	0.000
10	B	41	PRO	0	-0.044	-0.036	24.745	-0.233	-0.233	0.000	0.000	0.000	0.000
11	B	42	GLU	-1	-0.785	-0.933	27.259	10.115	10.115	0.000	0.000	0.000	0.000
12	B	43	ARG	1	0.887	0.955	28.612	-9.632	-9.632	0.000	0.000	0.000	0.000
13	B	44	GLU	-1	-0.981	-0.973	29.228	8.914	8.914	0.000	0.000	0.000	0.000
14	B	45	THR	0	-0.074	-0.030	26.363	0.149	0.149	0.000	0.000	0.000	0.000
15	B	46	PHE	0	-0.003	-0.025	19.671	-0.315	-0.315	0.000	0.000	0.000	0.000
16	B	47	SER	0	-0.056	-0.009	19.799	-0.030	-0.030	0.000	0.000	0.000	0.000
17	B	48	CYS	-1	-0.685	-0.843	14.613	17.073	17.073	0.000	0.000	0.000	0.000
18	B	49	HIS	0	-0.057	-0.023	14.054	0.413	0.413	0.000	0.000	0.000	0.000
19	B	50	TRP	0	-0.010	-0.010	8.509	0.959	0.959	0.000	0.000	0.000	0.000
20	B	51	THR	0	-0.031	-0.014	5.493	-1.075	-1.075	0.000	0.000	0.000	0.000
21	B	52	ASP	-1	-0.914	-0.957	6.773	27.569	27.569	0.000	0.000	0.000	0.000
22	B	53	GLU	-1	-1.019	-1.004	2.000	28.818	27.312	7.141	-2.425	-3.210	-0.017
23	B	63	PRO	0	-0.029	-0.021	10.086	0.795	0.795	0.000	0.000	0.000	0.000
24	B	64	ILE	0	0.052	0.018	5.976	2.968	2.968	0.000	0.000	0.000	0.000
25	B	65	GLN	0	-0.097	-0.030	9.135	-1.234	-1.234	0.000	0.000	0.000	0.000
26	B	66	LEU	0	0.045	0.027	10.993	2.720	2.720	0.000	0.000	0.000	0.000
27	B	67	PHE	0	-0.023	-0.014	12.733	-1.716	-1.716	0.000	0.000	0.000	0.000
28	B	68	TYR	0	0.040	0.013	15.432	0.104	0.104	0.000	0.000	0.000	0.000
29	B	69	THR	0	-0.054	-0.047	18.144	-1.160	-1.160	0.000	0.000	0.000	0.000
30	B	70	ARG	1	0.992	1.009	21.062	-11.602	-11.602	0.000	0.000	0.000	0.000
31	B	71	ARG	1	0.923	0.980	23.828	-11.741	-11.741	0.000	0.000	0.000	0.000
32	B	72	ASN	0	-0.075	-0.059	26.512	-0.121	-0.121	0.000	0.000	0.000	0.000
33	B	73	THR	0	-0.031	-0.034	27.884	-0.583	-0.583	0.000	0.000	0.000	0.000
34	B	74	GLN	0	0.039	0.026	27.324	0.084	0.084	0.000	0.000	0.000	0.000
35	B	75	GLU	-1	-0.920	-0.939	27.080	11.882	11.882	0.000	0.000	0.000	0.000
36	B	76	TRP	0	0.031	-0.002	21.488	-0.255	-0.255	0.000	0.000	0.000	0.000
37	B	77	THR	0	0.000	0.019	21.021	0.374	0.374	0.000	0.000	0.000	0.000
38	B	78	GLN	0	-0.022	-0.027	19.926	1.124	1.124	0.000	0.000	0.000	0.000
39	B	79	GLU	-1	-0.964	-0.962	21.469	13.045	13.045	0.000	0.000	0.000	0.000
40	B	80	TRP	0	-0.088	-0.053	15.952	-0.037	-0.037	0.000	0.000	0.000	0.000
41	B	81	LYS	1	0.861	0.946	20.025	-14.206	-14.206	0.000	0.000	0.000	0.000
42	B	82	GLU	-1	-0.864	-0.921	16.487	19.383	19.383	0.000	0.000	0.000	0.000
43	B	83	CYS	-1	-0.823	-0.878	16.681	15.516	15.516	0.000	0.000	0.000	0.000
44	B	84	PRO	0	-0.125	-0.059	18.637	-0.497	-0.497	0.000	0.000	0.000	0.000
45	B	85	ASP	-1	-0.921	-0.968	20.596	12.212	12.212	0.000	0.000	0.000	0.000
46	B	86	TYR	0	0.125	0.050	13.915	0.794	0.794	0.000	0.000	0.000	0.000
47	B	87	VAL	0	-0.073	-0.023	17.699	0.227	0.227	0.000	0.000	0.000	0.000
48	B	88	SER	0	-0.050	-0.049	20.412	-0.304	-0.304	0.000	0.000	0.000	0.000
49	B	89	ALA	0	-0.082	-0.026	19.767	-0.484	-0.484	0.000	0.000	0.000	0.000
50	B	90	GLY	0	-0.025	-0.018	19.501	0.240	0.240	0.000	0.000	0.000	0.000
51	B	91	GLU	-1	-0.979	-0.992	14.306	16.746	16.746	0.000	0.000	0.000	0.000
52	B	92	ASN	0	-0.051	-0.022	10.949	0.545	0.545	0.000	0.000	0.000	0.000
53	B	93	SER	0	0.000	-0.005	13.324	0.361	0.361	0.000	0.000	0.000	0.000
54	B	94	CYS	-1	-0.765	-0.872	15.489	16.948	16.948	0.000	0.000	0.000	0.000
55	B	95	TYR	0	-0.060	-0.041	17.499	-0.700	-0.700	0.000	0.000	0.000	0.000
56	B	96	PHE	0	0.060	0.016	18.356	-0.554	-0.554	0.000	0.000	0.000	0.000
57	B	97	ASN	0	0.039	0.001	23.477	-0.493	-0.493	0.000	0.000	0.000	0.000
58	B	98	SER	0	0.089	0.024	27.164	0.149	0.149	0.000	0.000	0.000	0.000
59	B	99	SER	0	-0.073	-0.024	29.737	-0.147	-0.147	0.000	0.000	0.000	0.000
60	B	100	PHE	0	-0.050	-0.017	24.744	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	101	THR	0	0.027	0.038	25.363	0.665	0.665	0.000	0.000	0.000	0.000
62	B	102	SER	0	-0.072	-0.032	26.844	-0.565	-0.565	0.000	0.000	0.000	0.000
63	B	103	ILE	0	0.004	0.002	27.198	0.375	0.375	0.000	0.000	0.000	0.000
64	B	104	TRP	0	-0.046	-0.031	28.670	-0.356	-0.356	0.000	0.000	0.000	0.000
65	B	105	ILE	0	-0.065	-0.017	25.982	-0.144	-0.144	0.000	0.000	0.000	0.000
66	B	106	PRO	0	-0.015	-0.008	23.491	0.133	0.133	0.000	0.000	0.000	0.000
67	B	107	TYR	0	-0.050	-0.056	20.011	-0.602	-0.602	0.000	0.000	0.000	0.000
68	B	108	CYS	-1	-0.778	-0.876	17.387	16.870	16.870	0.000	0.000	0.000	0.000
69	B	109	ILE	0	-0.093	-0.061	13.345	-0.403	-0.403	0.000	0.000	0.000	0.000
70	B	110	LYS	1	0.941	0.973	11.374	-22.771	-22.771	0.000	0.000	0.000	0.000
71	B	111	LEU	0	0.005	0.013	6.259	-1.317	-1.317	0.000	0.000	0.000	0.000
72	B	112	THR	0	-0.022	-0.026	7.633	3.246	3.246	0.000	0.000	0.000	0.000
73	B	113	SER	0	0.053	0.032	3.986	-8.777	-8.436	0.002	-0.111	-0.230	0.001
74	B	114	ASN	0	-0.034	-0.033	6.075	-0.242	-0.242	0.000	0.000	0.000	0.000
75	B	115	GLY	0	-0.017	-0.007	8.610	-0.339	-0.339	0.000	0.000	0.000	0.000
76	B	116	GLY	0	-0.039	-0.019	6.946	-2.673	-2.673	0.000	0.000	0.000	0.000
77	B	117	THR	0	-0.040	-0.023	6.372	2.754	2.754	0.000	0.000	0.000	0.000
78	B	118	VAL	0	0.022	0.023	2.688	-2.613	0.650	1.943	-2.127	-3.079	0.028
79	B	119	ASP	-1	-0.855	-0.948	4.843	31.238	31.296	-0.001	-0.011	-0.045	0.000
80	B	120	GLU	-1	-0.960	-0.968	7.276	21.164	21.164	0.000	0.000	0.000	0.000
81	B	121	LYS	1	0.881	0.951	11.104	-18.671	-18.671	0.000	0.000	0.000	0.000
82	B	122	CYS	-1	-0.727	-0.850	13.954	17.153	17.153	0.000	0.000	0.000	0.000
83	B	123	PHE	0	-0.107	-0.049	16.492	-0.469	-0.469	0.000	0.000	0.000	0.000
84	B	124	SER	0	0.013	0.001	20.509	-0.203	-0.203	0.000	0.000	0.000	0.000
85	B	125	VAL	0	0.031	0.004	23.542	0.007	0.007	0.000	0.000	0.000	0.000
86	B	126	ASP	-1	-0.930	-0.991	24.709	10.756	10.756	0.000	0.000	0.000	0.000
87	B	127	GLU	-1	-0.921	-0.955	22.841	12.662	12.662	0.000	0.000	0.000	0.000
88	B	128	ILE	0	-0.027	0.016	19.300	0.054	0.054	0.000	0.000	0.000	0.000
89	B	129	VAL	0	0.004	0.006	23.123	-0.070	-0.070	0.000	0.000	0.000	0.000
90	B	130	GLN	0	-0.030	-0.045	22.011	-0.075	-0.075	0.000	0.000	0.000	0.000
91	B	131	PRO	0	-0.041	-0.002	26.395	0.144	0.144	0.000	0.000	0.000	0.000
92	B	132	ASP	-1	-0.815	-0.898	28.265	10.497	10.497	0.000	0.000	0.000	0.000
93	B	133	PRO	0	-0.018	-0.010	29.248	-0.217	-0.217	0.000	0.000	0.000	0.000
94	B	134	PRO	0	-0.054	-0.024	32.039	-0.130	-0.130	0.000	0.000	0.000	0.000
95	B	135	ILE	0	0.031	0.004	34.562	0.043	0.043	0.000	0.000	0.000	0.000
96	B	136	ALA	0	0.004	-0.015	37.681	-0.141	-0.141	0.000	0.000	0.000	0.000
97	B	137	LEU	0	0.031	0.019	37.765	-0.191	-0.191	0.000	0.000	0.000	0.000
98	B	138	ASN	0	-0.073	-0.043	41.073	-0.225	-0.225	0.000	0.000	0.000	0.000
99	B	139	TRP	0	0.021	-0.003	44.608	0.003	0.003	0.000	0.000	0.000	0.000
100	B	140	THR	0	-0.007	0.008	47.179	-0.107	-0.107	0.000	0.000	0.000	0.000
101	B	141	LEU	0	0.003	0.001	50.981	0.056	0.056	0.000	0.000	0.000	0.000
102	B	142	LEU	0	-0.037	-0.020	52.399	-0.058	-0.058	0.000	0.000	0.000	0.000
103	B	143	ASN	0	-0.040	-0.014	54.862	-0.191	-0.191	0.000	0.000	0.000	0.000
104	B	144	VAL	0	0.045	0.016	55.733	0.094	0.094	0.000	0.000	0.000	0.000
105	B	145	SER	0	-0.018	0.013	57.928	-0.119	-0.119	0.000	0.000	0.000	0.000
106	B	146	LEU	0	0.039	-0.001	59.842	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	147	THR	0	-0.053	-0.037	59.838	-0.019	-0.019	0.000	0.000	0.000	0.000
108	B	148	GLY	0	0.006	0.005	59.622	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	149	ILE	0	-0.029	-0.002	54.871	0.066	0.066	0.000	0.000	0.000	0.000
110	B	150	HIS	0	-0.007	-0.004	52.763	0.158	0.158	0.000	0.000	0.000	0.000
111	B	151	ALA	0	0.047	0.016	53.049	-0.128	-0.128	0.000	0.000	0.000	0.000
112	B	152	ASP	-1	-0.853	-0.903	51.495	5.794	5.794	0.000	0.000	0.000	0.000
113	B	153	ILE	0	0.008	0.002	45.739	-0.087	-0.087	0.000	0.000	0.000	0.000
114	B	154	GLN	0	0.039	0.012	48.888	0.049	0.049	0.000	0.000	0.000	0.000
115	B	155	VAL	0	0.006	-0.002	42.217	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	156	ARG	1	0.892	0.949	44.530	-6.687	-6.687	0.000	0.000	0.000	0.000
117	B	157	TRP	0	-0.026	0.003	39.736	0.022	0.022	0.000	0.000	0.000	0.000
118	B	158	GLU	-1	-0.863	-0.930	40.325	6.898	6.898	0.000	0.000	0.000	0.000
119	B	159	ALA	0	0.037	0.034	37.571	0.159	0.159	0.000	0.000	0.000	0.000
120	B	160	PRO	0	0.038	0.022	33.111	-0.157	-0.157	0.000	0.000	0.000	0.000
121	B	161	ARG	1	0.798	0.870	35.193	-7.750	-7.750	0.000	0.000	0.000	0.000
122	B	162	ASN	0	0.023	0.016	30.122	-0.359	-0.359	0.000	0.000	0.000	0.000
123	B	163	ALA	0	0.061	0.051	34.009	0.107	0.107	0.000	0.000	0.000	0.000
124	B	164	ASP	-1	-0.820	-0.923	34.952	7.604	7.604	0.000	0.000	0.000	0.000
125	B	165	ILE	0	-0.023	-0.013	37.631	-0.058	-0.058	0.000	0.000	0.000	0.000
126	B	166	GLN	0	-0.037	-0.026	39.685	-0.087	-0.087	0.000	0.000	0.000	0.000
127	B	167	LYS	1	0.877	0.936	41.298	-7.519	-7.519	0.000	0.000	0.000	0.000
128	B	168	GLY	0	-0.012	-0.003	41.085	0.029	0.029	0.000	0.000	0.000	0.000
129	B	169	TRP	0	-0.012	0.019	32.651	-0.103	-0.103	0.000	0.000	0.000	0.000
130	B	170	MET	0	-0.028	-0.006	31.187	0.279	0.279	0.000	0.000	0.000	0.000
131	B	171	VAL	0	-0.041	-0.028	35.875	-0.292	-0.292	0.000	0.000	0.000	0.000
132	B	172	LEU	0	-0.020	-0.005	33.622	0.207	0.207	0.000	0.000	0.000	0.000
133	B	173	GLU	-1	-0.950	-0.963	35.285	8.084	8.084	0.000	0.000	0.000	0.000
134	B	174	TYR	0	-0.007	-0.029	35.597	0.278	0.278	0.000	0.000	0.000	0.000
135	B	175	GLU	-1	-0.817	-0.882	33.640	8.738	8.738	0.000	0.000	0.000	0.000
136	B	176	LEU	0	0.003	0.006	36.104	0.090	0.090	0.000	0.000	0.000	0.000
137	B	177	GLN	0	-0.010	-0.027	32.560	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	178	TYR	0	0.009	0.000	37.552	-0.013	-0.013	0.000	0.000	0.000	0.000
139	B	179	LYS	1	0.809	0.918	35.748	-7.795	-7.795	0.000	0.000	0.000	0.000
140	B	180	GLU	-1	-0.872	-0.940	40.504	6.485	6.485	0.000	0.000	0.000	0.000
141	B	181	VAL	0	0.008	0.010	39.451	0.168	0.168	0.000	0.000	0.000	0.000
142	B	182	ASN	0	-0.006	-0.003	39.334	0.180	0.180	0.000	0.000	0.000	0.000
143	B	183	GLU	-1	-0.843	-0.914	39.882	6.964	6.964	0.000	0.000	0.000	0.000
144	B	184	THR	0	0.020	-0.001	35.446	0.090	0.090	0.000	0.000	0.000	0.000
145	B	185	LYS	1	0.854	0.937	34.982	-7.043	-7.043	0.000	0.000	0.000	0.000
146	B	186	TRP	0	0.067	0.017	33.014	-0.194	-0.194	0.000	0.000	0.000	0.000
147	B	187	LYS	1	0.805	0.922	36.906	-6.907	-6.907	0.000	0.000	0.000	0.000
148	B	188	MET	0	0.032	0.006	34.244	0.115	0.115	0.000	0.000	0.000	0.000
149	B	189	MET	0	-0.057	-0.019	38.384	-0.138	-0.138	0.000	0.000	0.000	0.000
150	B	190	ASP	-1	-0.910	-0.947	39.115	7.213	7.213	0.000	0.000	0.000	0.000
151	B	191	PRO	0	-0.016	-0.016	37.020	-0.075	-0.075	0.000	0.000	0.000	0.000
152	B	192	ILE	0	0.006	0.022	39.246	-0.206	-0.206	0.000	0.000	0.000	0.000
153	B	193	LEU	0	0.014	-0.014	40.059	0.148	0.148	0.000	0.000	0.000	0.000
154	B	194	THR	0	-0.043	-0.010	42.034	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	195	THR	0	0.004	-0.008	41.348	0.093	0.093	0.000	0.000	0.000	0.000
156	B	196	SER	0	-0.039	-0.023	43.401	-0.109	-0.109	0.000	0.000	0.000	0.000
157	B	197	VAL	0	0.005	-0.004	43.108	0.018	0.018	0.000	0.000	0.000	0.000
158	B	198	PRO	0	0.040	0.034	46.339	0.014	0.014	0.000	0.000	0.000	0.000
159	B	199	VAL	0	0.003	0.023	44.142	0.058	0.058	0.000	0.000	0.000	0.000
160	B	200	TYR	0	-0.025	-0.033	46.972	-0.095	-0.095	0.000	0.000	0.000	0.000
161	B	201	SER	0	-0.076	-0.046	49.002	0.051	0.051	0.000	0.000	0.000	0.000
162	B	202	LEU	0	-0.002	0.020	45.972	0.059	0.059	0.000	0.000	0.000	0.000
163	B	203	LYS	1	0.940	0.947	49.369	-6.026	-6.026	0.000	0.000	0.000	0.000
164	B	204	VAL	0	0.011	-0.015	50.334	0.086	0.086	0.000	0.000	0.000	0.000
165	B	205	ASP	-1	-0.923	-0.957	51.988	5.719	5.719	0.000	0.000	0.000	0.000
166	B	206	LYS	1	0.872	0.948	46.702	-6.037	-6.037	0.000	0.000	0.000	0.000
167	B	207	GLU	-1	-0.886	-0.934	43.573	6.593	6.593	0.000	0.000	0.000	0.000
168	B	208	TYR	0	-0.044	-0.036	42.748	0.062	0.062	0.000	0.000	0.000	0.000
169	B	209	GLU	-1	-0.811	-0.910	36.974	7.810	7.810	0.000	0.000	0.000	0.000
170	B	210	VAL	0	-0.036	-0.033	38.988	0.013	0.013	0.000	0.000	0.000	0.000
171	B	211	ARG	1	0.922	0.969	30.263	-8.943	-8.943	0.000	0.000	0.000	0.000
172	B	212	VAL	0	0.009	-0.008	35.243	-0.113	-0.113	0.000	0.000	0.000	0.000
173	B	213	ARG	1	0.937	0.975	28.573	-9.492	-9.492	0.000	0.000	0.000	0.000
174	B	214	SER	0	0.047	0.014	32.328	-0.244	-0.244	0.000	0.000	0.000	0.000
175	B	215	LYS	1	0.945	0.976	30.550	-9.122	-9.122	0.000	0.000	0.000	0.000
176	B	216	GLN	0	0.066	0.057	30.982	-0.333	-0.333	0.000	0.000	0.000	0.000
177	B	217	ARG	1	0.938	0.952	32.558	-7.561	-7.561	0.000	0.000	0.000	0.000
178	B	218	ASN	0	-0.068	-0.034	33.334	0.026	0.026	0.000	0.000	0.000	0.000
179	B	219	SER	0	0.038	0.012	28.487	0.093	0.093	0.000	0.000	0.000	0.000
180	B	220	GLY	0	0.019	0.009	25.798	-0.237	-0.237	0.000	0.000	0.000	0.000
181	B	221	ASN	0	-0.006	0.018	25.289	0.095	0.095	0.000	0.000	0.000	0.000
182	B	222	TYR	0	-0.034	-0.031	27.079	-0.127	-0.127	0.000	0.000	0.000	0.000
183	B	223	GLY	0	0.000	0.006	26.491	0.359	0.359	0.000	0.000	0.000	0.000
184	B	224	GLU	-1	-0.942	-0.962	24.067	11.299	11.299	0.000	0.000	0.000	0.000
185	B	225	PHE	0	-0.064	-0.054	27.660	-0.321	-0.321	0.000	0.000	0.000	0.000
186	B	226	SER	0	0.021	0.014	30.479	0.117	0.117	0.000	0.000	0.000	0.000
187	B	227	GLU	-1	-0.936	-0.958	31.712	9.013	9.013	0.000	0.000	0.000	0.000
188	B	228	VAL	0	-0.056	-0.035	33.638	-0.149	-0.149	0.000	0.000	0.000	0.000
189	B	229	LEU	0	-0.032	0.000	36.073	-0.125	-0.125	0.000	0.000	0.000	0.000
190	B	230	TYR	0	0.018	0.001	36.642	0.057	0.057	0.000	0.000	0.000	0.000
191	B	231	VAL	0	-0.055	-0.028	41.922	-0.113	-0.113	0.000	0.000	0.000	0.000
192	B	232	THR	0	0.047	0.024	45.290	0.054	0.054	0.000	0.000	0.000	0.000
193	B	233	LEU	0	-0.046	-0.021	48.084	-0.058	-0.058	0.000	0.000	0.000	0.000
194	B	234	PRO	0	-0.006	0.012	51.199	-0.076	-0.076	0.000	0.000	0.000	0.000

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