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Table 1 Number of histamine trajectories per cluster

From: Antihistamine response: a dynamically refined function at the host-tick interface

Histamine Cluster Blue Red Darkgrey Orange Yellow Brown Grey Green White Pink Total
Run/Protein
Deprotonated            
H1R - 63 - - 40 37 - 35 32 - 207
Ra-HBP2 210 - 44 41 - - 35 - - 30 360
Sum Total            567
Protonated Amine Terminus            
H1R - - - - 105* 101 74 71 - - 351
Ra-HBP2 210 181 131 117 - - - - 68 68 775
Sum Total            1126
Protonated Imidazole            
H1R - - - - - - 58 53 - 51 162
Ra-HBP2 163 153 126 125 91 74 - - 53 - 785
Sum Total            947
2 nd Histamine            
H1R - - - - 126 - 77* - - 71 274
Ra-HBP2 170 144 140 132 - 78 - 74 74 - 812
Sum Total            1086
  1. The colors correspond to the number of trajectories for each color-coded histamine cluster in the top panels for the simulation runs in Figures 1A (Deprotonated), 1B (Protonated Amine Terminus), 1C (Protonated Imidazole) and 1D (2nd Histamine). The color-coded histamine clusters were produced by VMD to depict protein preference for histamine exploration. The asterisk (*) denotes the color-coded histamine clusters in Figures 1B (Protonated Amine Terminus) and 1D (2nd Histamine) that reached within 10 Å of the H1R active site. The numbers in boldface represent the sum total of trajectories of H1R and Ra-HBP2.